Datasets:

alxfgh

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Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is an amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected by (2->6), (1->4), (1->3), (1->4), (1->3), (1->4) and (1->3) linkages respectively, to the reducing-end and proximal N-acetyl-beta-D-glucosaminyl residues of which are also (1->3)-linked alpha-L-fucosyl residues. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.

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Bromomethane is a one-carbon compound in which the carbon is attached by single bonds to three bromine atoms and one hydrogen atom. It is produced naturally by marine algae. It has a role as a fumigant insecticide, a marine metabolite and an algal metabolite. It is a member of methyl halides, a member of bromomethanes and a bromohydrocarbon.

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1,3-dilinoleoylglycerol is a 1,3-diglyceride in which both acyl groups are specified as linoleoyl. It is a 1,3-diglyceride and a dilinoleoylglycerol. It derives from a linoleic acid.

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SNIR3 dye is an organic potassium salt, a cyanine dye, an organosulfonate salt, an organoiodine compound, a secondary carboxamide, an organic heterotricyclic compound and a member of indoles. It has a role as a fluorochrome.

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Phlorizin is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.

-2.9214807 5.3721895 1.7983245 -4.5168567 2.0059755 -16.438334 -3.6315966 3.1003518 2.2691512 3.005167 4.7440467 -9.805291 -1.6225926 10.620548 7.520189 -2.1281457 6.174334 -1.8993479 -19.3508 8.336009 -5.5457788 -11.578352 -3.5002117 -10.484878 -1.3993368 1.4367906 1.3944422 9.371676 -2.5625339 -4.357265 -0.2389731 -3.085329 4.6134853 6.54336 6.5057464 3.7699833 -0.5098577 6.6653996 1.4090806 0.19486082 -7.690587 1.5459305 0.42668578 -5.053576 -1.8274512 -1.4528877 6.097704 0.5062703 0.23151603 14.903993 7.972759 0.3033763 5.958843 3.4851975 3.6994019 1.2081307 -7.0659614 -0.8095897 -3.239626 -1.2979496 -2.2971022 -5.66228 -1.11306 3.1412523 -2.3228633 -1.0714096 1.4978936 1.8460665 -2.1041644 0.6142595 3.4345396 3.211202 -4.0935655 3.6510978 -2.4543445 -6.7614055 -11.874958 11.892409 5.6265545 6.800807 -1.5092038 -7.3912697 -2.4493084 0.5958647 2.6300166 -2.0603397 4.0498033 -0.4805925 10.685671 -4.3703628 -1.137976 -4.9294267 -0.5694272 1.3827655 1.5496083 -1.2913865 4.5914984 2.3176093 -6.536093 -1.2663422 4.106779 -5.1715026 -12.202316 -2.979296 7.3076878 3.262078 -0.74432147 -2.9963884 3.2055795 0.92234504 -6.01501 -0.32026157 -1.6222682 -1.7001541 12.0396185 -7.9887953 1.8537784 1.2020588 5.187612 9.609635 7.259117 1.1123444 -10.099093 -3.6431377 8.806142 -14.248701 9.756246 9.813058 -6.9372206 4.278822 3.5503104 2.1896253 -11.542194 5.249347 16.823895 6.5554876 0.4098082 -4.4429235 11.524557 10.246671 -7.0969806 -0.69556975 0.614431 5.5132675 18.56792 -10.800568 -4.868186 6.8642535 -11.183835 3.8395896 12.359643 -1.867273 -15.986069 2.8288 -3.9945943 5.598868 13.050179 5.2918315 8.690687 -8.787506 -10.724872 0.6319055 -4.1916013 -4.34425 9.324924 -3.686123 21.14641 6.4530826 -5.89211 -3.6459227 2.6886256 5.947303 9.610568 -2.340779 0.85111696 -1.0845712 9.78185 5.4800367 -6.8768773 0.5932864 1.9946201 -1.3318087 -12.361605 -2.2482188 5.4355407 -2.704623 -3.8022733 -1.2676576 -0.57263607 2.7485814 8.996394 2.332532 0.99899 2.192966 -6.6856103 2.8161347 4.2394824 0.01909855 0.17460142 -1.3828549 0.55166364 -8.601311 4.831331 7.5153813 0.7631507 -2.3199415 -2.098343 -0.75626487 5.0146303 6.3215904 0.047858648 4.4987063 -2.4197097 -2.6499062 1.7185527 3.374746 -4.049618 2.6626728 3.0743456 -6.4694767 1.0594194 -6.370974 -6.498705 3.1153836 -9.1376 -4.0787473 1.2576512 -0.2148129 1.4456173 -2.3785386 3.6519747 8.674894 1.7598276 -1.9105825 -4.199588 0.8438419 3.9992557 0.9221443 -4.563621 -3.9943914 -1.1288607 -4.534259 -3.5960834 -0.6354203 5.488887 -1.5242281 2.30598 -3.0634115 -3.3898501 1.9932312 3.5988483 7.9158545 -1.5975454 2.77418 -0.7787889 2.4092276 2.9277382 -11.117389 -2.711643 -4.310603 -3.2801018 -7.8832045 -2.8958452 2.9108663 -5.2055526 -1.923793 2.8170726 2.6203668 4.801017 2.9811487 1.9303074 -1.2381814 0.80115855 9.582098 14.017265 4.2093105 2.2443666 1.2869053 3.7500467 1.7557857 -5.96641 -7.337217 -3.4625063 3.9723635 9.443349 -6.948326 1.9104192 -2.3741488 11.337995 1.9773359 3.7130241 -0.8543378 12.482113 -1.9481289 3.3260307 -9.956318 2.8596244 -4.4968476 5.8357716 5.4859643

Asp-Leu-Val-Ser is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite.

-1.2974025 5.526933 0.26382577 -11.409522 -3.689115 -12.068244 0.6119642 2.7751956 -4.5048404 -0.36090627 4.824659 -10.7346525 -0.616544 -2.6277196 -3.0478427 -4.531189 -1.6677362 -3.3084855 -10.934403 6.015605 -10.794919 -7.706423 -2.9396763 -8.050748 -5.542159 0.52482235 5.8435335 5.27107 -4.3558364 -8.621409 2.2119226 -5.6546354 -1.4313606 8.852004 5.964184 6.90224 -2.2126486 5.199091 -0.9849978 11.326511 -2.609358 0.24834584 -3.6536317 -2.109282 -12.215156 -1.0136908 1.1115634 4.1352825 -2.5544055 9.562222 8.077787 4.089939 0.19540927 5.517967 6.0821385 0.082521915 6.8656144 3.087001 -0.7461299 -4.751886 -0.58549845 -7.535581 10.417942 7.789313 -8.866372 5.625008 9.0739 5.8004646 -0.20572521 0.41839826 0.042992562 9.284155 -10.65574 -1.6144867 -5.423768 -1.3306442 -7.029148 0.0633135 1.7967438 9.856465 -10.321066 -4.111621 -4.632481 8.656578 7.6200438 -6.389293 -0.44324163 6.262258 9.126849 0.10381696 -2.6195333 -0.80333227 -2.5735412 6.111154 -1.3887293 5.1707044 0.96918845 1.1525774 -6.6116953 2.985852 3.8646798 1.0896621 -4.647686 -5.4088764 -0.012236372 -5.53994 -6.463711 1.9379747 -2.7793825 6.5636377 -7.3770895 -7.708637 -8.438539 1.5250441 1.3729627 -2.6663003 2.5315225 8.37684 2.6955204 7.533021 3.1145742 0.031148668 -6.368398 -0.67581356 4.4083624 -8.916167 13.543817 13.503367 -1.9653239 1.6448299 13.256282 1.1778172 -9.106826 8.187782 7.731897 -2.900477 -4.200793 -0.30827707 16.937773 -0.6702625 -3.849427 -4.011096 0.4219805 6.9288216 11.617062 -14.517178 -3.2503586 6.011906 -7.0959916 -0.876089 1.5265768 -2.3224583 -8.219044 5.5353427 0.13851786 -1.2429541 7.4400606 5.317715 8.960665 -4.839942 -10.335643 0.28942856 -3.7145092 -8.690324 1.2971654 -8.222363 14.8688755 4.2975893 -5.1817794 0.6256122 -3.563787 8.917688 3.430991 2.4856808 -2.7219324 -4.616699 15.082825 13.492217 -13.587969 -16.48991 6.8794246 -3.1045737 -6.401512 5.7019725 7.480761 4.18782 -3.6712477 3.1205878 5.6362133 8.662411 9.766868 9.231962 4.107405 -7.053593 -1.0941639 0.04406479 5.653328 4.469838 2.780817 -2.1908453 -5.44228 -2.824021 2.471976 7.485235 -1.8291217 -2.4380863 7.407053 3.4093926 6.485429 5.10574 3.779694 -1.1082326 -0.34310824 -0.78103906 2.3685145 5.1113596 -8.456938 0.040892184 5.7005224 0.9937892 -0.7870096 3.9707549 -5.678239 4.8857517 -11.958414 1.1713579 -4.091422 5.2918353 -9.073517 7.3250413 1.8981506 4.733454 -9.9152155 -4.455939 5.2480745 2.3793464 5.34675 0.019157335 -3.5214276 -0.027016848 2.6947572 3.1278398 0.901247 -1.8334349 4.5136414 -4.151394 -2.7627797 -1.2893648 -6.633839 1.4910324 9.663552 4.3412356 -2.1068451 4.7444243 -4.055815 -0.775841 8.9394655 -2.5891488 3.2672908 1.6180438 1.6768433 -7.422154 -1.9028962 1.2279873 2.1815176 2.8285103 5.199269 4.512583 7.633922 -5.5385475 -1.5952333 -1.1521364 1.7894318 5.2766 9.8614025 -1.8592753 -0.9966544 1.2355663 -3.6400793 -2.369266 -8.382166 2.5156744 0.11271943 5.109462 9.514815 -0.44618052 0.061152853 2.6531465 5.086652 -2.3445232 13.74445 -2.4680734 7.9594927 -8.374694 -4.383111 -10.707511 -1.2678713 -0.1136898 5.817635 3.691447

N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide is an amino acid amide obtained by the formal condensation of 2,6-dimethylaniline with N-(3,5-dimethylphenyl)glycine. It is a glycine derivative and an amino acid amide. It derives from a glycinamide, a 2,6-dimethylaniline and a N-(3,5-dimethylphenyl)glycine.

1.0309349 4.5959306 -3.133076 -7.0822034 -0.045365512 -2.41098 -5.5191197 5.3858457 -2.2176378 2.0615678 6.375858 -6.805923 3.466306 7.610231 3.681042 -3.6986597 4.686351 -1.3331845 -8.9234495 3.5713048 -3.1864352 -5.4477415 -0.36711338 -5.281511 1.543749 1.0806694 2.1481366 6.6669846 -3.7312105 -7.802063 0.7149577 -1.1049422 2.7641482 6.203461 -0.68933165 7.701203 1.3251588 4.7360134 -0.29690188 1.13826 -1.633311 2.5418494 3.1109972 -7.367964 -1.8609434 -1.027968 7.455835 -3.1382864 0.94006044 6.860922 5.934108 -2.0584776 3.2619913 4.334562 0.10319266 -1.7582661 -0.4467427 -3.5669315 -3.4107444 -0.560442 0.79180944 0.022113517 0.75932074 0.06429109 -2.8170695 1.7782739 0.08679992 3.2376719 -1.4577364 1.4828417 3.0785651 2.573996 -4.294823 -1.4898239 -3.2113795 -0.14899439 -4.2349443 2.8734055 7.8450537 7.1107535 0.3974744 -3.0437694 0.74224347 2.4627512 -0.3936835 -0.9488625 0.24466968 -1.6696693 6.7913136 -3.6465192 -3.767994 -2.2645383 -0.39691615 2.568907 2.5157704 3.2879243 2.9452467 1.9203395 -5.746807 1.9506652 -2.8882823 -6.8163295 -5.491682 -0.26119995 2.4183314 -0.9249355 -0.5947146 -7.294896 2.388313 2.307829 -5.0768576 -1.4507383 -3.359814 -2.43271 4.0117455 -3.8302035 4.411481 1.8856761 -1.544706 6.5653286 2.4808412 -1.583137 -1.9400539 -2.8024716 7.262811 -7.5748224 6.9817104 3.3963578 -0.49163017 3.2978306 6.3693037 1.3779122 -7.6491823 1.8976362 5.7271833 1.7223692 -2.2204723 -1.8347172 6.069601 8.397454 -2.556546 -3.016457 -3.8385315 2.1590433 8.528107 -9.377122 -2.834959 3.064086 -7.208344 1.0653033 6.1502714 -4.0070705 -11.911367 2.211724 -1.1634007 -2.2005007 3.6868095 1.9786501 1.2249153 -8.020383 -3.4205365 -1.7307521 -6.930059 -3.3697665 6.1710052 -3.522008 5.7882195 6.2409735 -3.4205685 -1.9636786 -0.8392932 -0.99023694 5.7593966 -0.719224 2.0962555 -4.132786 5.4215155 5.1785975 -4.6174383 -0.29406697 7.5945773 0.93927866 -3.407609 0.9773226 2.6502209 1.4493428 -6.6115603 4.1082807 -2.4668143 2.6809626 5.5751925 -0.63155895 -1.7729533 -2.7175574 -4.497856 -3.6963053 -1.2090807 -1.2137395 0.48946092 -1.7886437 -0.11500357 -7.1190047 0.95822054 2.2610536 -3.493277 1.0334387 0.64395106 -2.428374 5.2918797 3.9603066 -1.5729983 8.227539 1.1068546 2.5640461 3.4127254 0.48831913 -3.3831453 4.889179 0.2788955 -2.6692796 2.2053087 -4.536378 -9.077309 -1.2753191 -6.634974 0.7467463 8.190014 -2.9601345 0.100210145 -4.6651626 1.7728918 10.365656 -0.35335967 -5.740186 -2.036083 0.8818543 -1.643535 1.2969142 2.5568366 -0.5647314 2.4652781 -3.4269807 -3.4456198 -0.24560237 -1.7886219 -3.065658 4.1899137 0.37876564 -4.4941278 3.2547297 0.95635396 6.811614 5.558482 -1.6984887 -4.763711 -0.85142154 4.314843 -1.2007178 1.3991355 -7.765132 0.18949984 -2.8394532 -4.707898 5.154055 -7.3941283 1.5446638 -0.7125541 1.1315066 -0.7410847 3.1027026 1.237916 -1.0148504 2.1174054 6.314063 7.2590895 -7.705964 3.0069473 6.640099 2.2809353 0.48001468 -7.8346515 -4.94549 -2.875714 6.162066 4.841053 -3.0403962 2.3797112 1.1657789 5.650553 -1.2490842 2.8324835 -0.16802746 6.882827 -4.0049467 -0.24402358 -7.427541 1.3454156 2.4253101 -1.4969381 3.6642463

N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.

5.2345395 8.897775 2.627978 -8.973106 -1.0492585 -8.777063 -5.5775433 4.59023 -10.198334 8.500623 13.138953 -8.287077 5.3830132 0.4438438 1.4931644 -7.0101094 4.629545 5.4550595 -13.794345 4.379466 -5.7124963 -5.837517 -2.4230156 -13.46939 -5.659487 8.505402 6.3066707 14.077627 -7.321704 -9.108551 -2.8196967 -7.6911416 -3.4340224 7.625964 13.379521 8.999781 -0.71555203 11.759805 -0.42174968 9.577781 -0.18094969 -10.152282 -0.5960337 -1.3039346 -11.101418 3.3819766 -1.2252775 1.6323266 -4.240921 4.2319713 9.553691 6.227961 7.6498256 7.535286 3.9627638 -5.7212195 0.08639099 0.46787465 1.5156201 -5.266242 0.85285723 -9.724766 -0.03037629 11.769083 3.460713 0.043535084 2.9740856 -0.19900829 6.1755023 -9.733308 5.805196 -0.14658423 -7.8139906 2.7572467 -3.0136478 1.803993 -6.124512 7.634359 3.0627131 4.473926 -6.5326743 -2.9223607 0.5704506 11.477529 3.274153 -1.8115103 -2.7855494 1.8724372 11.124118 -6.9768357 2.7511034 5.4699244 7.741107 -0.43542996 -2.26665 -0.005739093 0.26420835 -0.40020576 1.2702595 4.3188396 5.1862917 2.4715064 -6.818051 -2.6398168 -8.427606 6.6074944 -2.0685701 -0.2790462 5.017813 10.4952755 -8.2752695 0.7758578 -13.242224 -4.128272 -0.27615425 1.605366 -6.4525986 6.6995263 5.964524 11.462523 16.330166 -0.15038489 1.082876 0.45448774 8.539578 -20.581804 10.83143 13.957282 -4.2456617 10.90612 12.464352 -7.8640623 -5.2024164 4.0421424 8.841656 -5.911138 2.4251876 0.68834704 16.337297 3.7478988 -3.8490953 0.4232003 4.59791 8.037371 11.239143 -17.722372 -4.5359497 10.652669 -8.126466 -0.37838367 -0.027141012 -1.6086226 -10.074791 2.9653566 -2.576882 1.0915307 2.655245 10.8344755 16.825298 -3.0372653 -14.484975 6.802294 -2.231519 -7.6710763 10.4275675 -1.4876499 4.6153417 11.854488 -6.3235974 6.5230703 0.024370104 10.073074 -1.9155207 4.1249094 -1.6702425 1.7913566 15.894069 5.7636786 -9.638455 -9.838765 4.5514765 2.1865182 -7.856769 0.9872887 8.547351 4.6151605 -6.1156487 -0.94654465 4.739548 9.08233 5.2281246 14.734184 0.8372261 -3.1379182 0.5759796 6.4202976 7.764809 5.743189 7.0985055 1.0245343 -2.875034 0.7707582 3.8830662 2.631336 3.131862 -6.495686 1.7926623 -3.7129283 4.0878024 -1.048641 -3.8535373 2.4471073 6.8955283 -10.867415 4.9193935 -3.7072432 -2.9949675 -7.740251 7.349727 -3.3861377 -2.7895954 11.209189 -6.915327 5.5265346 -18.508385 4.285066 -7.786296 1.2761357 -6.107263 6.3491306 4.219054 2.4607556 -3.480405 -7.3891172 4.351385 -0.45145425 11.444601 -4.2486463 -7.554028 -6.439906 -1.0413573 -1.1545827 1.6082186 -4.381909 1.4419615 4.557964 -1.3994148 -1.0125432 -5.19915 11.117998 11.493505 2.4283743 -1.1147753 2.2962453 2.516956 -5.6208134 12.147667 -3.0583827 -9.105261 -6.6444573 5.9859138 -8.505208 -3.1685176 -4.1449895 4.228656 3.2962835 8.393548 -3.0287817 10.963682 -4.5293245 -6.764565 -1.5985364 3.6912024 4.7022076 0.6501994 12.024913 -0.7759202 1.4147172 6.326482 -5.627319 -9.068837 6.1902647 -4.865017 0.6560416 10.586479 7.217935 1.4597312 -3.3926275 9.188279 5.9578347 10.092336 2.7044938 6.2020097 -0.79563046 2.8115547 -4.393005 3.1804323 2.512876 5.3806934 3.509719

D-glucopyranose 6-phosphate is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-).

0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749

Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue.

-3.0522602 16.280237 9.445825 0.6225035 2.3846457 -41.054024 3.8420632 -1.2830995 25.70333 7.1830044 -2.9219725 -11.197695 -19.828661 16.593166 10.4121275 -4.8848963 10.46754 -15.738375 -49.843178 22.775898 -10.872654 -29.110327 -21.506756 -10.145578 -20.407637 6.0307584 3.5333955 11.082149 3.8248549 -11.181378 3.537282 -1.9272804 7.0678015 17.43719 35.679825 -0.9053251 -9.311038 19.699251 4.422744 -0.4488467 -24.430109 6.4833226 -4.127264 3.1331532 -5.8003483 1.3424573 -1.4792649 12.760235 -1.8006572 41.72073 13.499969 -5.6339207 18.950735 0.4668417 30.141113 1.520364 -8.080017 17.746891 -7.0636644 -3.2482862 7.760581 -15.433634 0.33119 11.325316 -10.717753 -1.8742393 6.6563582 8.880728 -3.1186235 -17.177605 1.8950723 9.646425 -16.180601 10.328557 2.5216057 -12.045884 -31.397066 24.212309 -4.2870073 4.20993 -15.360717 -14.858181 -9.215328 4.56987 8.994993 -2.4520936 19.473896 5.4451284 14.07363 -8.331578 -1.538067 -2.7011309 -0.62856257 4.0068917 -1.5915418 -10.824937 17.424969 6.896423 0.313843 -7.2127814 17.741665 -0.8708034 -27.092482 -0.47756076 19.701181 9.539925 0.88854736 4.7581263 4.3323994 7.0520525 -13.263854 12.754778 10.538716 -5.537362 29.510315 -18.811298 -9.704517 8.456213 21.655409 14.901899 20.107718 5.7751207 -25.052402 -7.6197057 10.130047 -39.63473 29.671507 15.240529 -25.47477 15.767476 -1.2290432 7.1268954 -20.89449 29.11403 44.020046 10.154275 12.767273 -6.0601773 27.201296 26.600342 -16.590439 1.4254999 8.767412 6.706041 44.436237 -12.143295 -16.796265 30.812885 -24.922031 5.5148454 20.712097 7.75381 -18.586147 6.4613705 -1.8054343 14.629229 35.92655 19.241213 37.64688 -8.91872 -34.690628 3.164878 -15.470862 -1.2266036 11.796101 -4.737856 57.53852 13.739263 -18.068777 -0.40591252 16.13055 21.655924 16.03376 -6.632765 -5.5596714 3.8658009 23.625973 21.844713 -4.989287 -0.7629711 -22.37625 4.700729 -20.39413 -0.7740285 3.1382165 -8.134133 8.863662 -18.225037 5.064081 -3.8273377 13.110806 10.833491 4.045992 13.6724 1.8303175 16.307266 2.3268223 2.275828 3.6181915 3.7470655 2.543902 -2.2321758 11.08036 25.349133 11.581335 -2.4487786 -7.0251217 0.556798 -1.1719178 16.817533 5.217641 -4.510367 -17.073786 -8.174686 -11.483123 16.38201 -4.0500355 1.555413 10.335402 -14.809139 -5.207131 -5.1485667 0.5664249 18.65873 -6.9120517 -20.823944 -20.011158 3.5888836 11.420515 6.6506352 2.037942 4.672866 7.546487 4.957049 -6.161132 1.718275 24.573986 -0.6733296 -26.579935 -12.235633 -8.8616 -6.0672283 -2.8592737 -2.2887747 18.333506 5.5924616 2.1663663 -15.114305 -3.9075413 -4.3321295 5.8013253 6.7946296 -13.404955 11.580755 15.5706415 19.111055 -0.9843181 -30.484476 -15.092954 7.7624755 -16.095457 -11.464135 6.0990057 -0.6274899 4.158278 -9.155815 15.568587 8.232732 16.96038 -2.07843 1.3430662 2.9242604 1.0723581 0.24162972 30.926 30.732113 -1.3629392 -14.106136 14.341658 12.288416 4.0791507 -8.3884325 2.4692156 -1.1587405 19.499397 -17.402657 -12.313338 -10.30977 23.88301 7.742372 6.2147803 -10.623058 35.250492 -1.6618842 9.733889 -26.866137 -3.9640012 -8.301849 15.700482 7.9174953

Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.

-9.438118 33.90853 19.796085 -1.1330832 4.3770843 -89.07454 9.512369 -1.7480423 54.96385 17.829657 -3.6097045 -22.96248 -43.474907 32.28185 23.797739 -13.472001 23.324007 -37.009556 -107.55864 51.00255 -25.023193 -64.14891 -49.12088 -22.317574 -42.50247 11.122106 9.937324 26.440207 7.2920704 -25.061394 9.554943 -6.762428 14.109279 38.621204 77.03263 -1.7256382 -22.112455 45.40071 10.130926 -0.6907572 -51.09978 16.436768 -9.475357 5.7888865 -12.808448 1.3725266 -4.407084 30.90901 -4.3951025 93.073135 31.120039 -13.788201 43.736324 5.032119 67.55886 1.4043121 -17.742619 41.4347 -17.220661 -9.146378 17.995228 -33.282444 2.0348344 24.976418 -25.540451 -2.5205765 17.478771 18.2107 -4.273775 -35.36919 2.939118 20.918076 -40.7955 21.499561 2.2377846 -28.477379 -73.64222 52.035988 -6.643917 10.331914 -38.123226 -31.897196 -22.400227 11.5209465 23.212143 -7.8735957 41.48781 12.745787 33.87479 -16.913568 -4.2751274 -2.8746977 -1.93589 12.220045 -6.381764 -24.445393 37.91976 13.963345 0.6929373 -16.033205 41.79742 -2.6071985 -60.6966 -1.7531512 40.997322 20.23995 -1.9261839 7.2089114 8.568433 19.787022 -30.773296 28.8452 20.302681 -10.310125 65.454605 -41.75047 -21.053787 20.962908 46.919685 35.011505 43.55186 15.003238 -53.547165 -16.021313 27.122972 -88.498055 69.6032 34.480602 -55.19934 35.081276 -1.132191 16.563627 -51.054382 70.65811 95.53677 21.957111 25.355366 -14.781062 64.5032 60.09353 -38.08176 0.7689996 18.054434 17.884441 98.875916 -31.47356 -35.220642 71.14487 -55.913048 11.462418 42.267265 18.759779 -41.342274 15.778018 -1.9240456 29.483316 80.88035 45.08924 86.35285 -18.591808 -80.05068 4.813624 -37.40139 -1.9750925 26.853693 -11.223059 126.13726 32.29495 -45.429173 -0.53830993 35.313747 48.514904 36.493774 -13.289185 -13.856036 4.740927 55.677814 52.782043 -12.678472 -6.649545 -48.77976 11.261304 -43.694298 -0.033374853 5.9308233 -17.043436 16.348007 -38.297195 14.359946 -6.0182467 28.48391 23.728844 9.726342 30.951845 3.584479 34.347622 6.405552 4.0315585 8.801344 10.34419 5.0523424 -6.222647 24.678312 59.143826 25.319677 -5.2648797 -13.410636 2.4160166 -3.1826477 37.27715 9.5553465 -11.919213 -36.14689 -18.923056 -24.38345 36.928894 -9.543355 1.6395969 22.297777 -29.486477 -11.38469 -7.1061816 -0.6574249 41.8816 -17.23926 -44.2895 -44.010033 12.032619 22.828777 19.9406 1.6421826 11.315159 14.592032 7.837971 -11.3479805 5.7711496 51.68387 -3.189212 -61.48038 -27.32251 -15.86728 -8.796653 -2.4936569 -9.349632 38.622494 11.796891 6.108486 -32.995052 -10.507434 -8.813626 13.927565 14.601139 -29.07668 24.457487 31.352913 39.333427 -1.2085311 -66.94114 -30.910929 16.754469 -33.339012 -28.396255 13.078339 -4.630541 9.862865 -20.407116 32.406902 22.95585 42.118057 -8.174867 4.3627834 4.49842 4.3888593 2.56116 69.17579 64.87206 -5.5840893 -31.200083 32.68935 28.333601 5.700779 -15.660112 7.723867 -0.12146552 44.18937 -39.625862 -26.710398 -19.824268 53.892914 15.448689 18.890593 -24.663006 77.35052 -5.2102995 21.86547 -63.050022 -10.755228 -17.64613 36.568623 17.076612

Michaolide B is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.

4.413265 7.691281 -4.22122 -2.1850939 -7.3171377 -7.5292797 -9.788532 0.6878777 6.1892443 9.37963 3.6893027 -2.1669486 -0.30060735 14.588307 3.3596756 -1.144002 11.775881 -4.066155 -14.257692 6.252231 -2.1500287 -13.727002 -11.321022 -1.1178668 -8.447516 -0.9803407 2.572235 15.162577 0.7379396 -6.398754 2.6685536 -3.712932 -1.2347786 7.3689246 12.217534 -1.104455 0.22794113 6.3342037 -3.19278 -2.5568123 -3.7921944 8.417964 12.01739 -3.3775043 -1.2938344 -9.859545 1.7855537 -1.4588811 0.8572057 9.065186 10.404921 -7.1916404 7.789951 1.7232971 6.2374444 4.3104677 -2.94146 3.141333 -1.6637812 0.7643159 6.117696 -5.0649724 -4.4403133 12.820639 -5.7291656 0.110003546 4.6519895 4.320688 3.0520453 -1.6913289 -0.17191927 4.4309053 -7.119643 -1.2502196 3.6740334 -3.0621936 -9.505336 10.901532 6.1352997 7.6193566 -6.719958 -2.0450354 3.442168 7.7880554 1.9254415 -6.3140483 4.549667 -5.7272334 12.758989 -5.7259593 -1.2892803 1.4018337 -1.3072958 3.9206207 -4.894533 1.3003112 5.6323795 2.123345 -2.5637722 -5.4084105 3.4432569 -10.41199 -10.598538 -0.58631504 5.934824 4.340375 -2.9722145 -8.306509 -0.799269 2.7337995 -4.3775783 1.5276875 0.61524767 -1.7862364 9.176644 -6.541211 -0.52619153 0.7897401 8.692041 7.121814 2.3441634 1.4110317 -1.6702592 -4.4411097 6.8705935 -15.000869 11.904046 2.5951777 -4.578992 10.546116 4.8746157 4.149499 -13.420305 6.887332 16.34793 3.4401517 3.2771082 3.5223355 9.972644 13.665582 -3.0050855 -3.303898 -3.8972797 4.6947865 8.461142 -10.057445 -3.9862628 7.0126004 -11.060116 -0.5965285 -0.8750642 -0.9749705 -13.604385 4.620325 5.59269 -2.4820437 9.171702 7.7474837 7.3046536 -7.601126 -11.924253 3.056842 -4.4229054 -6.5320697 -4.734182 -0.95398575 12.983184 7.9779053 -11.762127 -3.2288332 2.5187967 8.16964 3.583326 3.3861938 -3.6898618 -2.6242023 3.8968718 11.712229 0.8427155 3.0888026 -1.3458776 3.8862941 -9.329419 -1.9298956 1.5764635 -3.3196933 -7.9889536 1.2920289 4.1741695 1.0868142 6.553117 6.4217205 1.9010706 -0.27597827 1.2335845 0.36391723 7.8625474 -1.0426844 2.8734214 6.2242823 0.41750583 -6.243882 4.5399637 12.178532 1.4826396 1.5202696 4.730537 -2.894579 5.8801394 7.106464 3.0281982 -0.43163997 -4.2458143 -7.8698463 -1.1265734 5.71443 0.35507625 -1.3167396 2.6967075 -1.1406944 2.1599844 -3.5640664 -4.4638543 5.2988973 -4.507961 -6.7896614 -3.0003524 1.2720025 1.7857589 4.0520926 4.938094 2.7272553 6.9874544 -3.2589443 2.1814296 3.42004 5.1456733 -0.09212969 -4.339422 -8.805743 -3.5367048 -1.8040162 -6.0834465 -0.42043972 -0.52451694 -3.510328 1.0451492 1.5704288 -4.6758404 -8.439682 3.0604873 6.0016403 -3.9813354 2.2701201 2.8408225 5.979529 5.081519 -7.114285 0.5125241 1.2487397 -6.242278 -0.31234145 -3.341909 -4.442335 -8.661522 -2.3302832 1.8532814 -0.27396736 3.608873 0.55267215 -0.60890317 -2.590743 -1.1327299 9.384903 5.157949 -4.349258 1.0795544 1.8687997 1.0337238 -2.1819327 -14.663318 -2.3627868 -2.8332865 4.777688 2.4573588 -9.343941 -8.522282 -2.027989 7.9455805 4.2730246 4.093358 -1.7682819 16.460346 0.8893643 -2.86156 -16.917547 4.4299526 -4.6878324 0.47229183 8.641408

3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound.

-0.5855932 5.322079 -0.70867693 -5.6486483 0.41927493 -4.626751 -3.5054271 3.465947 -4.27516 0.93560976 4.6425614 -6.633698 0.4786351 2.760938 1.3247964 -2.5473363 -0.20200461 0.2568945 -8.478216 3.0691876 -6.127872 -3.3811371 -1.4210616 -7.5505533 -2.1676786 1.3542821 1.6692659 7.094034 -4.140355 -4.5471888 0.47052908 -2.1534383 -0.2610594 4.7642436 1.9160734 5.453189 0.67757696 4.24545 -1.7642671 2.3524344 -3.0772943 0.6988548 -0.78193986 -4.38064 -4.4269633 -2.0439029 4.2080913 -0.7114234 -0.38788143 5.8071055 5.4981503 2.7947707 2.4085963 3.0176923 0.8797163 -1.1486206 1.526639 -1.230557 -1.9560205 -2.4176774 -0.6304627 -4.301008 2.2283833 5.1672254 -0.10219761 0.752168 2.4980707 -1.0035939 1.6096306 1.6231574 0.9306122 3.9446397 -4.361343 1.9165325 -2.916701 -0.83374935 -4.023852 4.2903056 3.9122157 6.5603604 -1.4911056 -2.1056187 0.51822764 1.6807398 0.89419264 -3.100579 1.061866 1.6466944 8.55514 -2.1865845 -2.4222794 -2.4169502 0.35806924 1.0938461 1.524616 2.7686706 0.4911192 0.10047014 -2.8422902 2.0132532 1.2613362 -1.8021421 -4.582983 -3.2134457 0.37281483 0.47632942 -2.013787 -2.0581615 -0.13135794 3.797301 -2.9107685 -4.726997 -7.0955234 -0.84677804 3.077169 -2.1018198 2.2068787 3.0772288 -0.1734764 4.850535 2.3637643 0.45860618 -4.8768563 -0.51276505 4.193704 -6.659515 6.094199 7.3628325 -1.6211432 1.4050635 6.9140024 -0.9433913 -5.515248 2.727083 4.592734 0.050445706 -3.2285554 -0.43138474 7.6562424 1.3677037 -3.953065 -1.6283691 -1.0272375 3.57399 7.945634 -10.69506 -1.4399874 3.591365 -5.7711496 2.6406403 4.759517 -2.5221078 -8.9527235 2.7631242 -1.3941576 0.28564802 4.370934 4.455107 5.184388 -4.905131 -4.7053223 0.033637714 -2.89488 -5.156078 5.283633 -2.279818 7.980733 3.979372 -2.6239064 -0.024008699 0.13652721 2.7079678 3.6747565 -1.065264 -0.3147332 -2.6106563 7.0179305 2.7875476 -7.4613338 -5.6203623 4.848178 -0.6235921 -5.326947 1.1171048 4.9367957 2.4973416 -2.9522314 2.6817498 0.51783 3.5583215 4.8117685 3.1241302 -0.39878416 -2.6243417 -1.7758929 -0.9024897 1.7111102 2.6631327 1.726828 -0.9551926 -2.4228852 -3.7429228 1.4206734 3.5110266 -0.6214451 -1.4929404 -0.6912296 -0.41006446 3.4198854 1.662914 -0.6201401 2.4952273 1.612365 -1.056738 1.9652925 1.7420052 -3.7715187 1.3303349 3.1252291 -1.8878136 1.4071295 -2.619518 -5.5149937 1.3449801 -9.686744 1.1432428 2.3065176 1.9058461 -2.559085 1.1106565 0.9829531 6.018847 -2.0717704 -4.519577 1.1295425 -0.13697475 3.4696145 0.35853207 -0.89376104 -0.76672906 1.0153668 -0.1530348 1.1310569 -2.1343255 3.3549964 -1.5297992 0.14606878 -0.7438963 -2.9096029 3.2384582 3.6134124 3.8373435 2.34305 0.8037417 -4.1198225 -1.851357 4.6308227 -3.7382824 -0.5260217 -2.4959664 1.4061568 -3.2792091 -2.3903494 0.9591845 -1.4133471 1.7489156 1.1114491 -0.7053479 3.2973256 -0.20819502 0.3217465 -1.628736 0.016756952 2.9136062 9.0193205 0.42159256 0.65054977 0.73484385 1.0092316 -0.22809796 -5.406607 -3.8657618 -2.4355605 3.5021367 6.9391937 -0.94452316 1.5663213 0.3019599 6.0543323 -0.4811228 4.6958203 0.3301226 7.238191 -4.8622317 0.21433134 -6.498343 -0.58639544 0.6615054 2.1971607 4.250159

D-glyceric acid is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid.

-0.8167952 2.3034415 0.1923737 -1.5773575 -1.4210654 -3.569002 0.17297246 1.0139216 -0.1963449 0.71497047 1.0089724 -2.3061016 -0.53867376 -0.23716275 -0.48367324 -0.06633991 0.32342562 -0.54777634 -4.340437 2.0751882 -2.0718846 -2.9429946 -0.9966368 -2.3965127 -1.1156194 0.32801157 1.0647476 0.838385 -0.7578725 -1.6952324 0.19073962 -1.6232482 0.0028405488 1.7647055 1.6766015 2.145034 -0.776216 2.0576432 -0.094452545 2.0252187 -1.2591797 0.039701734 -0.32287306 -0.66281927 -1.7610765 0.6087131 -0.093992494 1.4958078 -1.0816526 2.9247825 1.5852344 1.0069675 0.72012377 1.1759682 1.481585 0.396626 0.4865047 1.2891772 -0.022420317 -1.1072705 -0.196798 -2.0755835 1.9282023 2.2199988 -1.4368883 0.8173648 2.0081124 0.34682518 -0.12344239 0.36868444 0.792354 1.8750799 -1.2178805 -0.03981782 -1.1270708 -0.9018677 -1.4629561 0.9834863 0.32202464 1.0815729 -1.9223564 -1.4519598 -0.16652863 1.00512 1.2967534 -1.6106858 0.33325335 1.8312362 2.8786998 0.103674635 0.16289541 -0.8761872 -0.38054097 1.1024997 0.37953624 1.3123705 0.1351196 0.09723939 -1.5947207 -0.019110873 1.5044544 0.09680339 -2.0245175 -2.1263528 -0.069546744 -0.6488864 -2.0725374 2.0594087 0.022704445 0.37113577 -1.0351664 -1.2696195 -0.90328 -0.42767742 0.8544723 -1.1377141 -0.65833735 1.6784029 0.95030683 1.9124095 0.8729639 1.144649 -2.4911208 -0.88581115 0.30221164 -1.1534482 2.2169456 2.9821026 -1.2240825 0.2814347 1.5623543 1.2688226 -2.2236316 1.4947557 3.2193651 0.48216993 -0.47163105 -0.119318694 5.079331 0.3006052 -1.5950795 0.23827818 0.2862436 2.0434055 4.1203275 -3.823676 -1.2467074 1.955894 -1.1226478 1.0874346 0.70834315 -0.25640863 -2.9090748 0.7498824 0.59530693 0.89063597 3.3611653 1.9823148 2.7422118 -0.42870727 -2.5720015 0.20868152 -0.60706735 -1.2739391 0.5290262 -0.88589025 4.379552 0.5010501 -1.3979101 0.9627984 0.26616675 2.4383934 1.4163786 -0.48394042 -0.96103823 -0.028828632 4.3518305 3.320241 -2.230246 -2.661804 0.2878897 -1.4686313 -3.2350557 1.2956719 1.7441019 0.5698787 -0.38792273 -0.07246339 1.4103607 1.0789856 2.3313117 2.4448397 0.7357843 -0.8351523 -0.117419995 0.8948326 1.3436003 1.0307661 0.15988955 -0.77791846 -0.9900038 0.32717302 1.0578374 1.5263982 0.301728 -0.694139 0.08881582 0.13459441 1.1303546 1.493019 1.4081571 0.053296216 -0.23913085 -0.19316028 0.7393526 0.5622284 -2.3448322 -0.55670553 2.5105002 -1.0902174 -0.7714611 1.3281711 -0.84361184 2.5592022 -2.8841622 -0.39735365 -1.4988687 2.2411687 -1.1769903 1.2596959 0.81412494 1.328775 -0.9929733 -0.27021408 0.39508778 -0.67650515 0.99373794 0.29813367 -2.3056576 -0.99184567 -0.30395454 -0.101547524 0.2563202 -0.08010584 2.153264 -0.66738737 -0.97699285 -0.669636 -1.2408333 0.60393554 2.194259 1.1555603 -0.9010639 1.2242314 -0.05037412 -1.2583247 1.4024701 -1.9806615 -0.17464218 0.7839502 -0.23968369 -2.11164 0.26264346 -0.45685968 -0.15069221 0.13046685 1.9290688 -0.13361904 1.7971805 -1.9614174 0.34449434 0.48607978 -0.54625607 0.80236965 2.7632575 2.2479095 -1.0116663 -1.5312804 -0.13541818 -0.23320255 -1.405732 0.29681066 0.3993193 0.36059487 2.843035 -1.1513824 -0.1527889 0.23162203 2.1486812 0.7741817 2.368308 -1.6043139 2.7308877 -1.9202931 -0.51080346 -2.8293355 -0.6051101 -0.7983815 2.506859 1.0400621

3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA.

15.014127 24.442934 5.2645555 -10.904614 0.70682895 -31.632225 -7.816654 15.764054 7.5736623 21.659004 22.329903 -20.724049 -3.9146986 15.852491 6.019656 -8.507285 14.077883 -5.050181 -39.53056 18.156193 -30.04075 -26.928104 -27.285904 -17.440825 -27.214344 10.643056 7.4704337 32.234894 -8.877861 -21.751995 -0.06871359 -0.02166456 -0.45846173 22.496586 30.671555 7.48052 1.1710601 21.740717 -6.7721887 7.3336153 -20.58783 0.7171736 6.78922 -7.534787 -19.361475 -0.5854259 11.631179 -0.54341406 -6.270933 13.280461 27.384266 -5.921392 18.373411 7.5608883 22.236881 0.80264664 4.3829203 5.2327843 -10.610849 -11.9065895 11.738897 -18.83367 7.0738487 23.805918 -8.6344385 -3.3076272 11.793613 7.598301 7.6342335 -3.4997792 -5.2226734 12.4358635 -26.423588 6.600149 1.6961536 -4.800828 -22.899366 14.517142 9.561239 10.750683 -12.47381 -12.852508 -3.8084934 15.707049 5.3401184 -11.604339 18.498981 4.992337 27.823614 -12.119331 0.3259135 -3.0172122 1.5958478 6.4189534 -11.687582 7.6057034 14.370729 -0.62088686 0.076286055 -0.025326174 11.196227 0.5964216 -19.196661 -1.1835716 4.440695 -0.29889908 -10.021964 -8.835076 0.22090611 29.836227 -27.08802 -4.276415 -5.309402 -1.7168283 22.847805 -7.0579443 -3.3813415 0.6747831 20.227575 19.893051 22.147299 0.30150682 -29.8937 -2.833269 17.37655 -33.283035 39.133095 20.845678 -7.7590165 26.240143 16.95869 2.7867403 -28.004929 20.972572 31.707373 3.22717 13.818301 3.4136128 35.050095 21.516441 -7.468901 -4.94685 5.157844 21.196999 27.751575 -25.912424 -11.129738 31.786182 -25.520868 3.2120607 11.163258 0.2846469 -28.771397 2.9706328 1.2043335 1.2512263 25.292793 24.39285 28.337242 -13.666782 -22.03155 4.0428696 -26.771994 -15.464671 -5.0151663 -15.49693 36.647312 14.007455 -24.83428 -4.7864623 4.1122785 16.03893 12.04881 -4.3706675 -2.2590497 -11.176153 24.252285 21.83102 -2.1419663 -5.6825824 -1.0128632 5.821639 -13.890217 -1.4647837 15.829098 0.75057167 -2.6692033 -4.785396 7.044094 3.949747 22.19068 20.681915 7.8910966 -11.009262 -5.0577607 7.7184267 9.493656 -2.111826 -0.6784794 2.3526247 -4.9931684 -7.8284903 18.117552 25.085947 7.4909377 9.215559 6.523632 -2.1670656 15.953193 19.927332 4.6018753 -1.0063509 -8.158387 -0.9551434 -0.20121774 14.839834 -2.8609831 3.046476 12.138639 -0.3300131 2.0484493 -14.79689 -12.619472 8.414749 -16.770391 -18.768574 -9.847519 2.15213 -0.6879604 5.4799433 -0.24537629 11.804082 -2.9082165 -5.356393 5.134824 5.404198 22.960657 -4.7586083 -1.8353814 -13.254693 0.8586887 -0.27332827 -4.801711 -4.4026947 8.214028 -1.7322925 0.6415992 -0.9604962 -6.2009325 -7.5013313 18.417019 8.60065 2.5658205 3.5506516 -2.6185436 16.737137 9.641054 -23.437798 -4.038376 1.165169 -6.7650313 -6.409227 -6.4684477 -2.2541456 2.8902018 -6.67236 7.9170947 1.5099863 16.16548 -8.0707655 -1.9367852 4.041395 10.476646 4.0711784 33.035492 4.152096 -0.56706053 -17.09369 -2.4390414 -3.1451406 -4.385769 -11.018556 -7.1328053 0.90297806 14.803035 -18.17143 -13.369777 -10.058553 17.76572 -1.4626756 20.106407 -1.7906854 28.201674 -8.206043 -1.5458753 -29.82807 -3.1167028 6.359362 8.875239 12.163796

DuP-714 is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(1+).

1.7941577 9.266466 -4.3102612 -8.921341 0.59466344 -12.428502 -9.6256275 3.2377534 -9.665698 7.2707524 7.936196 -13.0250845 0.012222685 -1.5368677 -0.15221499 -5.1628323 3.9436274 -0.3758325 -11.235472 6.5797763 -6.8457756 -0.56331754 -7.797217 -8.800418 -3.180033 2.1912897 2.5875084 9.624074 -5.929434 -8.572272 0.15315814 -0.3262865 0.8922649 7.2859607 4.575558 0.48940232 -1.8204182 3.8923674 3.1766672 6.1870756 -6.392263 0.6330536 0.32700062 1.5276681 -10.785658 -2.72982 1.5341094 -2.2055585 -5.2644267 5.6092725 6.2625403 1.2415216 0.43722668 3.1302469 3.9781525 -0.21544777 0.07861376 -0.17919841 -6.1078153 -2.9263716 2.393662 -5.084172 5.9641604 6.263244 -5.5152197 6.44518 2.5127342 3.665687 -1.31061 3.401717 1.610673 6.9385996 -11.452354 0.7374005 -3.9900541 -2.749411 -5.338233 2.6600654 3.4547026 11.672553 -9.359634 -6.7898183 -6.366706 10.954286 3.4247253 -7.2044344 3.749503 1.3748866 12.34305 -1.4555416 -0.37020314 -1.341056 -4.332573 5.777718 -2.9621873 1.2508658 -2.0856752 -3.9502242 -5.688839 2.5362487 3.3607543 -0.12108821 -9.27444 -4.452316 4.329069 -2.0251517 -1.3207402 -3.2653651 -1.630685 9.372477 -6.626081 -1.9208027 -6.165833 2.8052669 8.435556 -8.197748 4.319765 4.7880273 3.8761513 9.1117735 1.5367932 -0.9982158 -5.8041496 0.64678735 6.3626065 -9.329185 13.069957 12.85021 2.3259962 4.5663686 11.962935 1.2863585 -9.272408 10.672097 7.243718 -3.660166 -1.8447635 -1.6961834 11.468215 2.1566079 -2.2917094 -3.2881436 6.12059 7.7191076 12.5053215 -11.499591 -4.3216267 10.007713 -11.238955 1.6193562 5.809962 -1.8363932 -5.3306355 1.5351168 -2.2630024 -0.5666208 7.8124194 5.376888 8.890393 -5.2926836 -11.202581 -1.2039278 -7.6079655 -6.9684095 3.633383 -8.529873 17.803946 6.0986085 -4.819841 -3.3705645 -6.155079 2.924824 6.1077676 1.0920244 1.4621798 -6.177885 10.574902 9.792134 -14.563352 -13.086599 8.483716 -0.7008648 -7.1244154 0.4678486 8.643424 3.7639308 -4.7971954 0.3244892 3.3790405 6.8480887 14.916352 6.159787 2.5525463 -5.781175 -8.916784 2.0740118 4.0904164 2.0234513 3.9760323 -1.0848415 -2.1844707 -10.245918 2.032762 6.7047124 1.2903922 -1.4526222 6.3824716 4.9750657 6.247959 8.491883 0.4329148 4.5439634 2.343583 -1.8467565 5.8123555 5.755589 -6.7805324 -1.0851816 2.5880938 0.33137104 4.3440046 -5.043704 -5.5415306 -0.9926777 -11.964782 1.9056014 -1.118983 -3.45303 -8.208496 5.7668824 -2.8402302 2.2576025 -7.2510366 -2.2126615 3.032559 7.616397 2.395512 0.12858437 0.6318043 -1.0598228 3.7255743 -3.1349018 -4.02783 -0.18173563 -2.9719844 -6.0511107 2.2158313 -0.5562783 -5.1879854 5.6150227 9.656626 5.1468506 2.1611335 6.0298204 -3.0127485 5.5542502 7.8896236 -9.099695 1.7452958 -4.9236593 -0.7040195 -6.6379457 -5.355436 -0.27069932 -0.16440412 -1.3453097 0.14000621 6.331647 7.8960786 0.4788049 -5.6828547 -0.1762655 3.8833117 7.3367906 10.276021 -4.37106 -0.61215264 2.2450125 -3.5618904 -1.2745109 -7.9383836 -6.201281 -3.139376 2.21263 7.879309 -4.0792856 3.3338003 -0.97870225 3.6844177 -2.8751683 9.577912 -2.927472 7.7887645 -3.0978754 -0.44296062 -10.0566 2.2023995 0.5989999 5.3465843 5.899277

O-succinyl-L-homoserine is the O-succinyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a hemisuccinate and an o-succinylhomoserine. It is a conjugate acid of an O-succinyl-L-homoserinate(1-).

-0.15971777 3.4923244 -1.2837856 -3.5395365 -1.3427353 -4.8632236 -0.32793975 3.3726697 -1.1992421 1.1185905 1.0103316 -4.763749 0.05627933 -1.7023517 -1.908541 -2.9356778 0.9839 0.49617824 -6.061894 2.6499786 -2.8728805 -3.7414935 -1.5199152 -4.732925 -1.7023885 1.4616185 1.0105306 2.7277727 -3.191648 -4.666936 -0.95673144 -2.1183321 1.5583707 4.4636545 2.6320553 2.9111032 -1.133617 5.122594 0.5982682 5.0676093 -2.5461311 0.9475969 -0.4272709 -1.7785486 -6.0966487 0.7190936 -0.95121014 2.2387643 -2.2631388 3.580621 3.321342 0.98817205 0.852759 3.0651064 2.529072 -0.09276908 0.58753353 -0.6086302 -0.0012615472 -1.7058182 -0.7186669 -4.2219872 2.75254 5.019163 -2.8781414 2.477224 2.473208 0.68505186 1.9175994 1.4862912 2.0943906 3.410799 -4.0504036 0.85654914 -2.5732841 -1.3622581 -3.3219326 2.1062999 0.4136222 3.256237 -3.9759018 -3.238426 -0.90276533 2.5346599 2.286924 -2.0352747 -0.6900467 4.0060654 4.309787 -1.1763995 -0.63843334 1.2853627 0.63756466 2.9872084 -0.46045756 0.35817468 1.730509 -2.15531 -0.6671475 0.4070474 2.2302341 0.6725795 -2.8361447 -3.001294 -3.3317351 -0.21378854 -1.2756568 -0.8957965 -0.45938197 2.9727983 -1.698183 -0.70808923 -4.3528066 0.053077936 -0.1702274 -0.3907703 1.6254454 2.5639367 1.3306167 4.0539846 1.8430458 0.42747268 -3.7513337 -1.3755913 0.5258368 -4.196397 5.2076263 5.1270247 -0.96308005 1.3085943 5.267105 -0.36244267 -2.874537 2.7909167 4.873518 0.62572366 -0.683349 1.498553 9.247755 0.6913847 -1.7485024 0.579873 -0.18839285 3.6234238 6.465085 -7.9215384 -2.9630327 4.2455087 -3.328488 2.0003376 1.9607482 -0.4100105 -4.6305065 0.9330057 -0.5512071 2.3635092 6.1360865 4.6216435 6.0718546 -1.44269 -7.3060675 0.59974074 -1.9325836 -3.283073 1.2751015 -3.8877916 7.275054 3.6262586 -3.6189854 1.7967229 1.5776176 3.2144608 1.6988795 0.6685578 -0.7126294 -1.047953 8.585902 4.4326677 -4.8865237 -5.7472935 3.0212193 -2.2827384 -5.2126303 1.1150609 4.2127185 3.0769048 -2.4894152 0.41070855 1.8615576 2.901079 4.468388 5.4818263 1.847723 -2.0273867 -1.671727 0.41434726 2.7852223 3.2162843 1.3621356 -1.0946661 -5.7605143 -0.61803126 1.3584704 3.5059383 -0.23688243 -1.854008 1.9735128 1.2105777 2.1964846 3.0523267 -0.014721438 0.7072563 0.47701722 -2.8132129 3.1058998 0.37594876 -4.230123 -1.6266843 5.270142 0.5197307 -1.374692 3.5081809 -4.562276 3.989118 -8.012577 0.6484158 -2.693453 3.0999572 -3.7152438 2.3064346 1.154576 2.617227 -3.824269 -3.4620733 0.74110997 1.9061983 5.0393724 -0.34915602 -2.4834344 -1.4097567 0.89688313 0.45902953 -0.3616939 -0.16604486 1.0110229 -3.291464 0.022459209 -0.67449576 -2.523033 0.8104342 4.738777 1.0143903 -1.7650933 0.8325014 -0.8593324 -0.083767556 4.643232 -3.8544147 -0.19499856 -1.1336558 0.7565325 -4.8417535 -0.031873886 -1.4005375 2.1574354 0.48485184 2.0663345 -0.4373576 2.3293614 -3.2244346 -2.7447991 0.5620328 4.143801 3.1081548 3.668903 2.8461983 -2.230042 -2.298 -0.8829789 -1.2967846 -4.08266 -0.026306774 0.8076247 -0.9264225 3.9719014 -1.0487483 1.1297047 -0.94689757 3.7453814 0.32912892 6.4385567 -1.2427275 4.1488767 -1.6953244 0.30508888 -4.6810274 1.3808191 -0.2539511 4.0558004 3.2525074

Demethylsulochrin(1-) is carboxylate anion of demethylsulochrin. It is a conjugate base of a demethylsulochrin. It is a conjugate acid of a demethylsulochrin(2-).

-2.4188395 2.4825869 -2.0697675 -4.514906 -1.5237707 -8.250132 -4.5653486 2.7607117 -0.061556026 0.8094879 6.8075404 -9.722415 2.1238196 9.621746 6.226878 -0.58595246 4.853309 -0.41136476 -11.106611 5.4547796 -2.5859585 -7.133455 2.5536113 -8.103494 1.434923 -0.9525795 0.6628021 7.5872183 -3.8165817 -4.1866302 -0.105949104 -2.7890983 4.145733 6.1293464 -0.23014224 6.7531176 1.1533303 3.4731634 1.0254163 1.1769003 -2.9524627 2.117522 -1.0001622 -8.16396 1.991898 -1.4505315 6.9167805 -3.8604171 1.2896384 6.9925785 6.7716613 -1.5455786 2.6855028 5.239211 -0.14200346 1.1618881 -6.4587927 -4.383158 -2.371645 -1.1480175 -2.7528028 -3.2412267 -2.3614967 1.4694133 -1.8587158 -0.83801925 2.3019435 2.68742 -1.3923461 4.485234 5.261932 0.2910004 -2.9819198 -0.96814513 -4.409019 -3.9908187 -8.40645 7.6596 9.922679 8.903989 1.3803748 -5.8171697 -0.799194 0.81067747 1.9337785 -2.0808444 -2.9532948 -1.1660074 8.892269 -2.489444 -3.2898302 -3.5717745 -0.07899724 1.0320363 1.8568057 2.6026187 4.169001 0.010193959 -6.170281 0.31059626 0.67956537 -8.563641 -7.9069524 -2.6712863 2.5120037 -0.001487881 -1.1516782 -5.3335905 1.9813019 -0.31170076 -2.7508442 -1.4735415 -3.382711 -0.9937036 5.908704 -2.8978467 3.0450294 0.25880647 1.303888 7.202249 4.6965766 -1.5505846 -3.8814535 -3.1924248 6.659767 -6.421305 6.8756366 5.6204085 -3.3687205 1.2403631 4.404249 1.0147194 -10.619332 0.89827406 9.384143 5.8399777 -1.4300221 -3.7039478 7.373986 8.286375 -4.246036 -2.3689997 -5.7130437 2.6702194 9.910717 -9.981169 -2.6236913 0.9387912 -4.994406 2.2770028 6.5811086 -2.548248 -14.527421 2.2541687 -1.4592513 2.2514913 7.814234 0.668503 0.6984886 -7.332493 -4.862083 -0.69697875 -1.6937762 -1.8630924 8.635243 -5.5665236 9.760379 5.270255 -4.414698 -3.7072546 0.7195982 1.6652783 7.162381 -1.876686 1.9797572 -0.9995971 5.697657 4.49983 -2.5362995 1.4968657 5.784717 -2.3492358 -8.358416 -2.9283843 2.836447 -2.8923714 -7.760952 4.173467 -0.4930467 3.1959848 4.532885 0.1397999 1.245194 0.7889904 -7.2390685 -1.8693376 3.399756 -3.5972476 -0.9028285 -2.2874799 -0.3572018 -6.178458 1.4326917 3.7637136 -3.3710995 -0.75290734 1.0455952 -2.379687 5.585228 4.7258296 -1.5468416 6.354592 0.83302283 -0.44278026 6.153691 -0.38661888 -2.2958367 4.0577464 1.8028133 -2.3767068 1.9736018 -4.319211 -8.213007 0.5486909 -7.7732997 -0.9232235 6.382109 -2.1247241 0.86056614 -5.503841 4.396192 10.873492 0.37732613 -3.7896512 -1.9999633 0.5812762 -2.6130831 0.63678443 0.86903965 -1.5515496 1.1732843 -3.3450716 -4.216173 0.5582199 1.1631687 -3.8199499 3.814736 1.5528301 -2.650972 1.3610927 2.0002477 6.0447316 3.506529 0.4414731 -5.0013742 -1.6293371 2.6009965 -4.3251963 2.8921838 -6.6260095 0.1849608 -6.5146117 -4.428391 3.2118056 -7.4083395 0.9827299 -0.03694868 1.5903759 0.021308862 3.142807 3.186942 -2.2572513 2.5078943 11.44144 7.496576 -4.3692346 3.6905367 5.3564105 1.4505074 -1.09974 -8.454258 -4.2477665 -4.285636 5.290752 6.001734 -5.3599963 4.4903193 0.48324364 5.0488505 -0.121111445 3.076449 0.123006955 5.682945 -3.7938318 1.5784916 -5.6938214 2.4444263 -1.1531434 3.3095937 5.3655972

6-O-butyryl-N-acetylmuramyl-L-alanyl-D-isoglutamine N-hydroxy-5-norbornene-2,3-dicarboxylmidyl ester is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester.

-1.6156142 10.124045 -0.36630312 -6.405402 -3.7584372 -22.060768 -4.4644327 4.402128 3.3804736 8.051773 5.419888 -11.081331 -1.9429355 0.13751125 -1.2246757 -5.6982026 5.709391 -3.5560644 -22.50396 10.869248 -12.166315 -14.684222 -9.2138605 -10.241878 -7.9757786 1.0998634 7.188936 13.995388 -5.215175 -14.16259 1.5289383 -8.573911 0.8646735 14.963956 14.737412 4.0451727 -3.2735474 11.15077 0.08714618 9.448316 -7.8184004 5.6134996 0.040329106 -3.0925758 -13.274276 -5.5872207 1.1803263 4.815247 -2.8889503 16.580723 14.85251 -1.2343528 9.689544 5.3373594 14.174141 -1.9477413 1.502394 3.3093672 -4.776167 -3.5083513 3.9209557 -8.736699 4.162276 11.806971 -9.994669 5.496186 10.088363 7.6960983 4.3887568 -1.401237 -0.08431102 9.884898 -17.656548 3.1838412 -3.7332337 -5.573941 -16.97693 8.372689 4.3906302 12.5571995 -14.469583 -8.29118 -5.880531 10.376921 6.978446 -7.88112 6.8196974 6.996075 16.403639 -6.3748536 -1.8419381 2.142802 0.121893704 10.945546 -6.7780914 1.0174797 7.832675 -1.0870146 -2.263455 -2.6143339 6.5130563 -0.5598105 -15.563435 -3.477057 5.209856 -1.7183254 -3.5945354 -5.591684 -4.9047003 13.912187 -10.272101 -3.7479923 -7.827967 1.2281612 10.114914 -6.1605883 1.1599172 9.655599 10.517247 9.613737 8.078338 -1.7924569 -10.178236 -5.387907 10.964514 -21.84578 27.047152 16.070734 -5.7360535 12.168232 15.838541 4.2664657 -16.933361 19.199663 20.939075 0.25364298 1.6774657 1.7979814 19.690306 12.220798 -4.0435977 -5.4023767 -0.14066166 9.2574 23.058128 -14.460473 -5.467041 15.873116 -13.960524 -0.8967806 8.022847 -0.12398313 -16.209576 4.638782 0.13077697 -0.26040557 18.906834 9.60424 20.204287 -8.076095 -25.37025 1.4765136 -13.732743 -8.57119 3.937707 -11.420572 29.12502 13.416646 -18.80966 -0.61395633 2.459204 13.581697 9.031548 3.5495415 -1.8780032 -6.0332 18.714243 19.809515 -11.771832 -9.469333 2.5827465 1.7870189 -11.843129 2.3953667 7.448214 -0.9829918 -6.033246 1.4750447 5.9654336 6.277641 12.89525 11.506909 5.185756 -0.6747952 -1.5345174 3.2675226 8.070993 6.0344067 2.861989 4.607848 -5.929031 -9.82041 4.629749 15.116808 3.6485498 0.66141176 7.9150014 0.72078335 4.916849 10.055655 2.6426387 -2.1142244 -0.01033178 -3.779818 -0.5260673 9.823477 -8.690079 -3.2485788 6.270418 -3.5807316 0.48667625 -0.3997082 -8.86831 8.196394 -16.849804 -4.9259524 -8.081619 2.18934 -7.041468 6.9641047 5.4814205 5.8381314 -5.3429866 -4.9888983 2.1923783 6.921677 14.006193 -1.8480557 -10.329706 -4.2423096 -0.18043125 -0.8618255 -2.7244203 -3.1733522 4.2536306 -5.5691752 1.484267 -2.8454764 -9.716398 -2.5081625 13.044914 6.1615305 -4.917228 4.489294 -0.17972676 6.7869444 10.321554 -12.171472 -0.34756786 1.6360619 -0.9206273 -9.525965 -4.2944093 -3.9419336 0.18870041 -0.9471457 3.2918637 5.277155 11.666252 -2.997327 -0.07820611 -4.2338905 4.3280478 6.7765565 16.945919 4.0805507 -2.1393962 -3.9101772 0.5735732 -0.363876 -10.952376 -1.4792062 -1.1347721 5.501277 11.621573 -4.996531 -3.1626356 -2.518436 10.206431 1.287119 12.265228 -5.757383 20.415539 -6.6099887 1.4571218 -20.31541 2.44069 -1.978353 6.1412544 8.436537

UDP is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-).

0.7585638 10.704179 -0.51742244 1.8636096 2.4160058 -14.6379175 1.5359013 6.837671 8.650541 2.1744955 3.8671014 -6.5380936 -3.3888197 10.523306 1.2509423 -2.4383209 3.8216798 -0.3375577 -17.747946 9.662265 -7.2687287 -8.714495 -9.741352 -3.3458996 -7.3271017 0.14646533 -1.2699249 6.084881 -1.880112 -5.828942 -1.0631114 0.51938033 4.1001353 5.3219595 11.0187235 2.3507164 2.3853097 5.7040076 -0.66565496 -2.8964942 -5.1599927 4.961018 -1.9951766 -3.8492224 -7.7904043 0.64484096 3.3814228 1.4382219 -0.010332048 4.234082 9.7016945 -2.1314497 4.226903 4.417371 7.823953 -3.5080345 -3.089299 -2.1950705 -6.2570386 -3.4866815 1.6843349 -3.0293813 4.4448566 6.508371 -4.121093 1.7916105 0.9587478 3.107884 3.7283838 -1.7151332 2.2242622 4.430309 -8.60117 4.4925523 0.2521549 -1.0594041 -10.249782 8.110613 1.6126546 3.4348648 -2.1778224 -7.102962 0.012881525 1.722733 -2.2117326 -1.2962977 8.989059 3.4238343 6.472619 -5.449933 -2.1657064 -2.6313984 3.2795348 1.1998193 -3.8990052 -0.33987227 7.6852794 -1.5866615 2.2664626 -1.4390763 3.911929 3.2779648 -10.721111 -1.6709498 3.8892384 -0.91172636 3.2174835 -0.94198203 2.5373654 8.18289 -6.9071712 -2.7699547 -1.2375216 -1.166932 10.086941 -2.876845 -0.7109494 -1.236832 7.370284 5.3262424 7.8682313 -0.070465334 -15.375114 -1.7664728 5.662269 -10.261509 13.408965 7.506702 -2.0401247 9.518402 3.8560128 3.1416466 -10.245545 9.400936 17.740128 1.4222801 8.608003 0.5578258 10.714328 10.772939 0.61180955 -1.6552356 2.1367395 5.502678 16.068455 -5.0840974 -3.1840875 13.70269 -9.440634 1.9534668 9.913807 1.5877893 -15.3397255 -0.34290192 -1.4856892 4.8656387 12.499586 8.11993 10.188827 -5.8725896 -6.8138633 0.6407727 -13.436535 -2.1916308 3.3144014 -6.812836 19.477499 3.7856097 -7.8076506 -2.9643922 5.250328 5.4057713 8.223132 -4.46796 -0.76614857 -2.4422092 11.311305 3.8621597 3.5829494 4.1937966 -3.6722434 -0.2523981 -5.510306 -1.3980126 5.5664916 -3.0588121 1.4117143 -4.024297 0.84172165 -4.831087 7.9842668 4.2901454 3.8246443 -0.7222751 -2.7780042 6.344704 3.6996975 -2.8884747 -4.931509 -0.68506944 -4.169761 -5.618724 6.2618356 7.9239 5.850906 4.0916553 0.36849618 -2.8974144 4.7930994 7.212814 3.790304 1.0069273 -3.0992868 2.3340325 -0.85495436 4.2769833 -0.9717214 4.478474 5.185404 -3.4202664 -4.304512 -8.16852 -3.067711 3.145439 -4.403184 -7.5676827 -5.0390363 -1.1397371 1.5696067 -3.4488385 0.8553259 5.0630164 0.49438703 2.8624105 -5.082405 -2.4990096 7.7329254 -1.4224043 -4.70728 -3.907464 1.1282139 -4.2014422 -4.141554 -1.6610439 6.2404313 -1.4939622 0.9044845 -4.0816107 -0.5800682 -1.6585774 5.774839 4.022288 0.554138 2.1108575 1.2090696 6.6219654 -0.79698044 -11.061422 -4.2760773 1.3085943 -3.7530558 -2.691616 -2.2380848 0.87134206 0.3426259 -3.636308 3.5217354 0.09385229 1.7354792 -1.6681867 1.9047872 2.5673633 3.5227735 -3.5719972 10.9205885 7.7407084 0.64244056 -7.342596 0.45907742 2.3460488 1.7787507 -6.6191444 -5.0854025 0.56493324 4.7693253 -8.240232 -1.539891 -4.791304 5.8538523 0.03138256 1.2415107 -5.127545 10.401355 -4.1060357 1.5800699 -6.0011096 -4.0256686 0.12294036 3.781077 4.880523

(3S)-3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. It derives from a (S)-malic acid and a butyryl-CoA. It is a conjugate acid of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-).

4.4732485 21.470024 3.1745882 -5.608613 5.9107404 -26.942013 -1.4658592 15.139448 6.5148816 12.558421 13.605328 -14.354548 -1.5070589 8.752967 5.681985 -7.2113175 7.8583117 -1.7840805 -34.90821 16.235752 -20.324112 -19.762417 -19.108536 -15.982104 -16.785799 5.88683 5.1451325 17.059309 -6.9891706 -14.251983 -0.24101312 -0.33589143 4.0507445 16.403637 18.705137 8.440441 4.102096 18.169004 0.55605066 4.238927 -13.399177 3.0763772 -5.3183255 -7.6376166 -19.57216 0.14647913 7.618013 0.6848698 -2.9617746 11.174087 20.320051 0.2888974 11.411742 11.189463 18.932232 -3.6136084 2.7186618 0.5764595 -7.985686 -13.452871 4.7887163 -12.332488 12.924044 16.301771 -7.6044993 -0.14955872 7.538438 2.5103524 4.8742456 4.8494744 1.6847003 9.582548 -21.418715 8.8383255 -1.172883 2.132611 -18.875565 8.799388 5.548079 7.4895115 -9.2883005 -10.576222 -1.2454566 8.970603 2.7982202 -4.7570615 11.510198 7.4304633 16.186287 -9.189132 -4.862851 -3.3518949 6.357241 5.5017686 -6.077102 0.57410216 14.312479 -3.306956 3.7557864 1.9211099 10.635092 8.402694 -12.621702 -3.9328933 0.17896846 -4.0215616 -0.7533865 1.1756512 6.416562 20.97863 -17.849653 -5.988243 -11.717822 -1.9980452 13.6649065 -3.6156945 -2.5310748 2.9939666 12.815393 13.466091 15.695036 -0.9648226 -26.167706 -1.413812 10.699484 -19.924145 29.478163 16.030436 -5.368847 19.594322 13.046891 2.994348 -18.947306 19.85268 28.149519 0.4802912 6.3108706 -0.15872034 28.97555 16.227116 -1.5375687 -5.6908665 4.2388716 17.482756 28.921259 -23.51119 -7.020165 25.56976 -23.248568 4.596731 16.462334 -0.15342352 -24.687159 4.342653 -6.5909953 6.4690375 22.125566 20.759266 23.70182 -12.118754 -14.93884 1.1054606 -21.811295 -9.710868 7.4416723 -12.284981 33.00543 10.958747 -15.796867 -2.908204 5.966076 12.586627 14.043212 -6.6126394 1.2996837 -6.143243 26.16471 10.974764 -2.7219415 -4.78823 2.2416248 -4.4408636 -8.852939 -1.0909882 16.073202 2.049908 -2.7346056 -4.6270227 3.7208354 -1.6870025 17.657978 11.980972 4.9374924 -5.967518 -4.9944406 8.159623 3.6083882 -3.420377 -3.152166 -3.3080063 -8.7633505 -10.117315 12.533356 16.166983 2.7725465 3.814166 2.89716 -3.2602732 13.28898 14.248057 6.6556478 4.660127 -0.18944147 4.813687 2.0890825 12.656489 -7.3437147 7.9981985 13.490926 -1.597951 -3.9578698 -7.9300737 -8.136865 9.477855 -16.56866 -10.410477 -6.7454805 3.8606474 1.1242018 -1.3925341 0.38606375 13.469198 -7.535633 -4.8543644 -0.4848699 1.5918663 17.036163 -3.6635711 -4.643457 -6.0457354 5.949124 0.95786345 -1.811791 -4.8174458 13.1109085 -3.636481 0.1791228 -9.356173 -4.6443286 -2.198605 15.471864 9.136495 4.3568053 1.9560535 -3.6424823 8.18928 5.0398984 -21.019638 -4.3561444 -1.3673625 -3.3814473 -10.628108 -4.232115 -2.786097 5.421565 -3.5713933 10.0629835 3.2665067 9.230705 -7.8043942 0.61688703 6.78806 12.379032 -1.6140122 23.845669 5.7876077 -4.3908424 -14.141219 -1.3109484 2.1349895 0.8670871 -5.98927 -6.8928213 1.6946237 13.2331705 -11.075414 -0.007589869 -6.21015 9.5445795 -6.0679555 15.175692 -6.2440085 15.971964 -7.5811625 1.3496153 -18.671171 -3.1828823 7.6471744 8.392796 7.3724256

(3Z)-dodec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dodec-3-en-1-yl hydrogen sulfate.

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(R)-3-(indol-3-yl)-2-oxobutyric acid is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid.

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Phenacetin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group. It has a role as a non-narcotic analgesic, a peripheral nervous system drug and a cyclooxygenase 3 inhibitor. It is a member of acetamides and an aromatic ether. It derives from a N-phenylacetamide, a 4-ethoxyaniline and a paracetamol.

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2-(D-glucosyloxy)benzoic acid is a monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. It is a D-glucoside, a monosaccharide derivative and a member of benzoic acids. It derives from a salicylic acid.

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4-hydroxyleucine is a leucine derivative that is leucine substituted by a hydroxy group at position 4. It is a leucine derivative, a tertiary alcohol and a non-proteinogenic alpha-amino acid. It derives from a leucine.

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Ureidoperacrylic acid is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from an acrylic acid.

0.22514272 2.0314684 -0.25022683 -2.4837117 -1.3245014 -4.8347473 -1.325201 1.055787 -2.1507823 2.526434 4.118787 -2.8023655 2.485309 -1.9320208 0.11844206 -2.610835 1.4349335 -0.7409695 -5.394246 2.6804683 -1.0123682 -2.308833 -0.5197303 -3.8029706 -1.7377183 0.57123595 3.0177333 4.579983 -2.6004071 -2.9403186 -1.5231414 -1.9039948 0.04627718 3.3115265 3.0922298 2.023831 -0.5683424 2.1174664 2.0482264 3.1628115 -0.8840042 1.1717893 -1.4465463 -1.1781077 -2.6266406 -0.5098064 -0.9021546 -0.15456168 -1.8152636 1.5581634 2.741958 0.6468615 0.057189256 1.5018946 1.4306533 0.50387627 -0.6742397 0.6896292 -0.2962832 -1.5581169 0.46300262 -0.03433554 0.6172867 1.1553072 -2.447099 1.6812268 2.064737 1.9140778 1.3537894 -1.045073 2.7942634 2.9602165 -4.9595633 0.18425927 -2.1139112 -0.88706475 -4.7558546 1.1675014 1.2766911 4.322025 -3.0679896 -2.7957485 -2.1106107 2.9954185 2.2964756 -2.0346177 -2.945406 0.7577592 1.6909199 -0.29326022 -1.3726759 0.3848005 0.4156621 3.085287 -1.5577122 -1.0378866 1.0974588 -2.0556731 -1.7922237 -0.21206683 2.8792253 -0.47460568 -2.2533717 -1.5338101 0.38605833 -0.24932078 -0.41113186 -1.9267217 0.46246883 2.1180043 -1.0641625 -1.2843983 -3.7592306 -0.66750115 1.8504914 -0.10620167 0.2504444 2.2855844 0.29594743 2.0954444 1.4823328 -1.6584667 0.08301572 -1.1511718 0.8916779 -4.0972104 4.450015 2.8476198 -1.4077413 1.846061 2.2272065 -1.6278429 -3.1199098 3.0809975 2.2810893 -1.1351225 -0.8241395 -0.43026614 4.596608 2.4239924 0.3362074 -1.1052948 0.22501016 1.9165646 3.8736458 -4.6329966 -1.7759453 3.0973785 -1.4501897 -0.41743556 0.34866285 0.44415316 -1.5119804 0.41819513 0.6934112 0.65446186 1.5397344 1.5394224 3.2142725 -2.4233198 -4.533581 0.6053296 0.48872107 -1.5737915 2.351106 -1.7065629 4.3642526 3.877974 -2.730442 -1.0009254 -1.4185575 3.0755818 1.3699487 1.085337 0.33586162 -0.57689476 3.805426 2.5664144 -1.5396565 -2.3850472 1.4750733 -1.808079 -3.5823805 -0.04522662 1.0440414 0.073224105 -3.3912654 -0.38170677 0.76095253 1.0249342 3.752177 2.4411368 2.2712257 -0.52148056 -0.9833155 2.5078382 4.745379 0.305652 1.9682438 0.043615237 -2.4893847 -1.1547714 0.9933982 2.3970482 -0.50377584 -1.7721379 1.4172466 0.15375225 2.028642 0.50218946 0.18680725 1.1005116 1.3754143 -2.02861 2.672225 0.4782822 -1.6202801 -1.338162 1.6548886 0.7843065 0.66107106 2.2739644 -2.6820588 2.0012739 -3.4877942 1.8053615 -1.1185237 0.64849913 -1.9798813 1.978928 0.6213396 2.110489 -2.3371572 -1.3417377 -0.07877914 0.57701045 1.8111503 -2.3671525 -2.4386022 -2.0006232 0.9909525 1.1074367 -0.28912902 -1.3103721 -0.38713625 -0.72750926 -0.6687882 -0.2585028 -0.9250617 1.5364225 3.1091394 1.1137842 -1.3983666 1.7224087 -0.53094834 0.98262274 2.57893 -1.6880624 0.6156211 -1.1805702 0.36325315 -3.297433 -1.0628803 -1.2959636 0.11753987 1.0442234 2.8397307 2.5417764 1.870226 -1.6079415 -1.8276056 -0.30138537 1.9237984 1.9584892 -0.40616825 0.59032834 -0.02226825 1.1376791 0.21146959 -0.046234727 -3.1228058 0.99394 -0.7441952 -0.15572074 0.9247714 0.18539889 0.79044735 0.41469362 1.0886173 -0.4274019 2.8135488 -1.5227163 0.5277101 -0.5902731 0.017573027 -1.5328166 1.1282942 0.62035024 2.2198691 2.0505962

Biotinyl-5'-AMP(1-) is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a biotinyl-5'-AMP.

2.2370389 14.100602 -1.2280483 -0.4557354 4.1304855 -15.645254 -4.5805073 7.7075152 6.2237964 6.134166 2.89017 -11.813781 -4.144386 8.86111 1.778133 -3.9459968 2.9352496 1.2787888 -20.499647 7.3764157 -10.207895 -9.367032 -12.965113 -6.268226 -10.482375 5.9220185 -2.8259332 6.8813252 -1.5084927 -10.592508 1.036803 0.5923063 3.7075949 9.1443405 15.195115 0.16155635 -4.164985 8.976802 0.64837676 -2.2488422 -6.802906 1.5159792 -2.365088 -2.1645517 -11.425078 -0.2954117 2.4082305 4.198393 -0.1305508 5.8265924 9.476927 -2.8298445 8.459881 6.958099 8.585046 -3.4519334 0.24119258 -3.0750692 -6.3266277 -5.9235253 1.8372126 -6.155149 3.7735894 7.5253625 -5.9690886 -0.90965086 2.9049082 5.6689363 1.1342905 -2.0552871 -0.2705451 5.702387 -12.522331 -1.6591947 0.20418689 -3.3415873 -13.514799 10.145547 5.391187 6.2765865 -2.0109775 -8.519747 0.8434393 9.507195 0.874086 2.1853244 11.3610525 5.0538864 10.997906 -10.549679 -3.0344667 -1.6491716 2.6040967 0.43912047 -7.5449896 2.2453923 6.7233663 -1.9556552 1.0469786 -1.0386349 4.7588773 -2.241032 -12.418138 -0.43679658 6.896885 -1.0488305 4.916975 -2.9750545 1.8622487 14.75408 -8.1526785 -0.65348685 -6.866693 -4.133747 13.591974 -2.585781 2.1188083 0.23063238 11.695424 9.925227 13.986911 -3.3342648 -19.769886 -1.5862229 12.897085 -18.589628 24.260384 8.109443 -0.88312924 15.252164 7.7948833 -1.1690308 -12.505263 13.652851 24.403294 1.9177716 8.186165 -0.9413253 15.626605 13.818282 -1.4843279 -3.2626762 4.043141 9.839206 18.827917 -7.296604 -6.1692357 19.39253 -15.923928 2.0064836 10.604007 1.7071106 -18.715885 -1.3499031 -4.3039303 0.88807595 17.63702 11.710364 15.802468 -10.484928 -9.53497 0.41602772 -18.764849 -4.810077 4.659002 -9.702373 24.512617 9.300582 -6.923191 -1.5276961 2.357877 3.41244 11.401933 -5.5964212 1.7077035 -3.5202127 10.072975 6.6130314 1.8933814 1.6287475 -2.7666628 0.62128234 -4.114158 -6.756536 10.981524 -4.5805707 -0.2977748 -1.1239545 3.5807793 -3.4933057 15.994964 7.6551046 1.5817386 -0.8476226 -6.069905 3.0333424 0.57683504 -0.46646833 -1.4391098 -1.5255811 -1.3884637 -8.460155 8.822095 12.474564 4.728019 2.2978988 2.1263936 -6.2218556 5.558178 7.761748 4.2257414 3.930997 2.3505642 3.9835825 2.6192088 9.263012 0.5872172 2.9722273 3.279966 -4.1983576 1.611928 -14.806555 -5.874165 2.2548697 -13.581901 -10.02749 -3.4479444 -5.4588804 0.32162791 -3.8347015 -0.43253058 6.267436 -0.6630523 -2.3873513 -1.012176 2.3703 13.018039 -1.1752169 -1.6140462 -3.9475908 3.2846987 -9.249224 -5.7074723 -1.5144155 4.9078526 -1.8823559 3.8974764 -4.181772 -0.6456175 -1.1026787 10.603995 6.103424 -1.348177 2.15968 1.4108509 10.466288 3.9548202 -16.41669 -6.3325872 -5.947747 -4.520074 -7.038528 -3.6488616 2.6514173 0.6047834 -4.262593 1.8973763 2.617525 5.8057313 0.6268637 -1.7669747 5.060079 6.162696 0.78456044 14.009395 4.1414337 3.1531098 -7.857706 -0.5622075 -0.4677877 0.31462067 -7.5205193 -3.3826969 -0.014092982 8.151203 -9.660317 -1.948044 -4.9882584 7.2354465 -2.8874602 7.4500537 -3.892099 12.713509 -3.638245 3.5049348 -11.221448 0.50696605 0.5572215 2.5589159 4.7160044

Tricosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is a conjugate base of a tricosanoyl-CoA.

10.127682 21.006462 7.7565694 -13.533414 9.278819 -25.953075 -5.8172393 21.261305 0.5091908 15.37894 20.295092 -20.322649 -1.0787137 3.4234471 3.3796358 -14.397425 2.1825469 4.7693486 -36.279015 9.38619 -25.526226 -20.126577 -17.470009 -27.709126 -17.679972 15.533591 4.0516133 22.761278 -13.259947 -18.382378 -0.06210442 -6.698329 2.0287974 19.596046 23.052206 12.520291 -1.7430441 31.623516 -2.6174378 11.901453 -15.878522 -9.932934 -3.8391845 -9.348811 -25.389582 0.5606091 5.14677 2.4236856 -4.3545027 12.498793 27.760855 2.159718 18.37605 15.192914 22.212694 -12.857031 4.696025 -4.106437 -7.9797945 -13.784568 3.673861 -21.321655 9.015411 23.438513 4.3963675 -0.67946005 5.6235228 0.074916944 7.5575614 -0.25493598 -0.47892886 4.0920634 -21.894632 12.981811 -3.594573 2.4131415 -17.38685 11.477679 6.4966917 6.0108805 -14.376583 -12.615129 -0.92256963 13.01446 4.293556 -2.1281352 15.919497 11.174072 25.408123 -13.451341 -1.3314656 6.624943 11.384704 1.2357845 -6.676687 -1.1072181 16.085836 -1.9890583 11.070617 11.742587 14.33138 13.476863 -14.195457 -1.1035984 -11.616391 2.4298856 3.5665245 -0.39148176 11.759131 29.38689 -21.805283 2.4028087 -17.973763 -3.4655027 16.476717 -0.6901883 -3.2641609 2.5906992 19.193712 21.056509 29.589323 0.9593437 -31.608248 -1.176457 14.385171 -35.299606 32.593243 23.895102 0.7704296 24.97661 22.98318 -7.7868547 -19.24846 21.034912 28.889181 -0.5087554 13.383105 2.645644 36.541687 12.900638 -7.143539 -4.5573735 4.5103154 20.293926 35.631466 -34.5368 -9.305058 35.629223 -28.521048 4.0283957 18.008312 1.4450579 -26.661362 3.7950666 -11.332306 8.472063 22.44925 29.164038 34.37385 -9.817272 -20.913187 4.5680637 -25.539124 -17.36784 16.384104 -9.854302 30.04806 20.298328 -21.491423 6.0536246 10.787538 19.389187 8.660864 -6.621761 -0.7942541 -7.812483 34.495243 13.309804 -11.113206 -18.336588 2.8596456 1.093854 -10.374204 -2.1095512 17.849016 4.841992 -4.5837593 -2.4068868 8.618484 8.585526 15.740222 23.852777 -1.8482814 -3.042183 -8.8928795 5.431457 1.9306674 3.5163326 2.3022735 -0.17487426 -16.169827 -12.012801 13.908528 20.077986 4.104873 -4.561934 3.5649772 -2.2212586 12.453322 13.193707 -2.3145485 1.6354613 5.483095 -5.5512724 -0.7536106 9.005029 -11.628925 5.858342 20.621847 -3.732775 -5.6850834 -3.2084131 -13.533202 10.660245 -32.807938 -8.516575 -7.93125 -0.8849952 -5.5533657 5.5108647 -2.7357793 14.288143 -11.2711735 -10.413054 1.8694658 2.473671 28.526567 -3.838326 -4.5874324 -1.89982 6.571925 -4.070079 2.0417526 -9.32908 15.360425 2.7884736 6.7756405 -8.7075 -6.8035283 6.0711513 18.470215 5.6721497 4.597833 1.7711027 -1.4521259 5.5305514 9.56607 -26.09911 -11.760737 -8.897153 0.21587856 -12.9584675 -2.7695153 -7.6597853 12.34568 -4.680408 5.171676 -3.8188922 16.719568 -8.687246 -5.8466616 2.299005 15.641776 1.7888571 21.071909 14.857312 -4.8446503 -17.414333 7.722973 -1.1001587 -2.2150028 -9.164624 -12.224448 -2.8638885 21.030416 -4.3718176 1.2887527 -7.7141457 13.1177 0.7705926 24.154198 3.4663625 18.949274 -5.1949034 7.7425637 -22.843369 3.132211 8.253542 9.999474 12.577911

3-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.

0.3621113 5.6382627 0.8573669 -3.555965 -4.5027156 -11.929304 -3.5450559 -1.5082467 2.5949068 4.389699 10.303937 -7.7269187 0.24413863 9.970787 5.9417295 1.5509433 8.353065 -1.8520156 -15.646546 10.194652 -1.6967092 -10.334634 -2.0300257 -5.558863 -5.0741086 -0.13283433 3.1486769 11.791681 -1.272866 -4.0895376 2.2808704 -3.130344 2.4211087 7.1603713 8.176097 3.357615 -0.29332703 6.356787 1.1461145 0.1917517 -5.148382 6.4142013 1.4822974 -5.477564 2.2718744 -2.694643 3.3237805 -2.8042307 -1.0795195 6.9838276 8.068364 -3.5901241 2.1966774 2.642789 3.370679 4.1177692 -5.0219336 4.9279127 -2.3840294 -1.9610604 0.66490036 -3.3159423 -3.1804254 9.776749 -3.7447646 -2.7888997 3.28527 1.6258063 1.7689345 -2.09967 2.6186774 0.43380752 -6.53801 2.0716727 -1.11001 -3.4768052 -11.2488165 12.273084 6.7448936 9.055948 -4.6154118 -6.9792633 -2.203188 3.41163 3.3427246 -4.566725 -3.7795713 -3.7104104 10.322201 -3.040245 -0.79006666 -3.1789923 0.6752234 2.5821617 0.97983104 1.9392483 5.2978935 -1.1004477 -4.8665357 -3.0761454 4.6609044 -6.9881535 -9.225225 -3.091084 3.848241 4.3502502 -2.6035144 -7.765792 1.192399 3.8504674 -4.6198416 0.22356598 -1.7717223 -1.6108651 10.497905 -4.0593657 -0.47895932 4.1556935 4.1475363 5.456781 5.113016 -0.11620136 -4.257322 -2.796191 7.5854573 -11.675392 8.177966 6.9049687 -8.524488 4.8322854 0.6279347 1.8114661 -13.884933 4.5915666 13.618051 4.687036 1.6057265 -3.1689346 10.024803 10.158713 -3.6086736 0.1526213 -2.3961723 2.2364054 11.048383 -11.398772 -6.5422077 5.274267 -3.9192 2.557516 3.8813605 1.38655 -12.361505 3.2000995 1.04244 6.0343885 9.083249 3.9472613 7.6297283 -6.9342427 -11.214243 0.303108 -2.4772074 -0.5733538 4.94714 -4.1756086 15.280844 8.6581955 -8.269281 -3.6165593 3.2668138 6.899171 5.8901258 -0.45879278 0.43599722 0.8624376 8.209563 7.2055683 -4.5988083 1.3852911 0.19768748 -2.2676177 -10.949087 -1.1474469 3.737927 -2.8675807 -5.6061964 -0.15023291 0.53009737 0.5732022 5.171293 2.5625489 4.813865 -0.9101993 -0.19805813 4.533136 8.013538 -2.3264496 2.6048615 1.2176651 1.9277722 -0.58192307 4.6325426 6.388364 2.3749053 -0.68309253 1.4426324 -1.2730448 5.4923377 5.434562 0.5304557 2.3130825 -1.9004438 -3.813635 4.501476 1.2803746 -1.135683 0.09618384 2.5259416 -0.85137856 2.8522882 -1.8662137 -6.671187 4.6129713 -6.211642 -3.1214504 0.047528647 3.2050748 1.399752 0.06756734 5.2946525 8.054738 0.13935372 -2.1612296 -2.5842133 1.1018125 0.33925936 -0.6173829 -6.073218 -6.436287 -1.2338394 -2.0386124 -2.4113877 0.6170598 2.3059227 -1.2422347 -1.354461 -0.48596603 -3.391152 -0.6528679 2.4583404 3.6595385 0.51034695 2.4114316 -0.65735054 1.321224 1.4478678 -6.436513 0.85647637 -1.5007925 -4.5204115 -6.947943 -4.057929 0.6830733 -4.0971327 0.08603425 3.4057982 1.4302883 3.2884953 -0.017103508 1.9626338 -2.3958263 0.35727602 7.6402245 7.3328032 1.1842008 1.3331026 2.3207905 2.688327 -0.55711126 -8.900134 -3.0749216 -5.0572534 4.2813897 5.0168953 -6.001562 2.1622155 -2.2048905 5.8375363 1.5301039 3.045579 -4.2316356 11.460504 -1.1390669 0.28649294 -9.40951 0.15757799 -3.5776353 5.9443383 7.0356445

1-tetradecanoyl-2-hexadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/16:0/18:1).

6.8639326 11.060931 5.2616844 -16.828375 3.4283967 -10.862822 -8.277769 13.350847 -12.703626 8.367454 14.209244 -17.221445 5.0079613 -9.06386 -4.843999 -10.115685 -1.195127 15.082231 -20.79127 -2.8040745 -10.815457 -5.8926177 2.8868835 -29.064575 -5.6932917 16.000277 0.73547155 20.237864 -14.604687 -13.157464 2.497657 -12.423018 -3.8332932 12.854488 16.292887 12.705531 -11.467752 31.98573 -3.8258414 17.100483 -5.513152 -19.842518 -1.9383061 -7.703325 -23.43114 -0.7658406 -6.4495144 9.03392 -2.4477985 15.02429 17.492926 9.547086 13.463894 13.264523 10.942501 -17.110811 3.7273896 -4.2114305 0.5349233 -6.542557 -5.0033355 -25.09273 1.2178279 29.593782 13.823403 2.3301249 -0.82988536 -3.918384 11.387049 -4.3612576 -0.5519662 -4.022103 -11.955233 14.255419 -5.657749 1.1211886 -4.1947403 14.936097 4.129808 4.4190955 -15.732793 -3.5668252 0.79782027 16.938166 5.573716 -0.109180614 7.755948 8.761717 28.752193 -16.06782 7.065822 15.167818 14.143258 -2.2801867 1.1714101 -3.2044938 5.8644485 -1.5174882 14.442608 16.481667 12.425066 9.926347 -11.431827 -1.642848 -23.069572 12.157816 4.8290925 0.76254344 7.552246 21.975128 -9.568108 12.315952 -20.279755 -3.937623 1.475759 0.6754271 -5.127358 9.602757 14.599408 20.693914 27.401117 7.3281555 -13.160753 -2.5582619 10.358126 -36.107555 17.493826 26.071762 4.5170813 16.905537 27.273064 -16.824825 -9.353462 11.075791 17.40248 -5.168562 9.778289 8.362101 30.812784 1.1608332 -16.20541 2.4727488 -0.58356607 10.373366 25.519648 -36.589542 -11.374959 25.010803 -19.57543 3.4661994 6.847578 0.6124966 -16.174843 6.297988 -12.399377 8.807904 14.048996 25.166107 36.248722 -3.0301497 -26.165192 5.615105 -13.380364 -17.919157 17.93141 2.2316546 14.306486 23.205132 -13.021162 18.22004 11.577647 20.65911 -4.632564 4.135073 -6.118313 -1.5473431 32.238407 11.972779 -29.252945 -29.630587 3.8753927 3.5068655 -11.399746 4.0083675 16.805502 11.0408325 -5.653021 2.8174455 12.028658 20.82607 4.4206023 31.265356 -5.323715 -1.3101479 -0.6681566 1.72338 4.6176906 17.415533 12.075727 4.994182 -17.211693 -2.0946074 7.8097444 8.807323 4.0711813 -17.343601 2.76483 1.2628115 0.2641707 3.069788 -12.052236 -2.068412 13.819748 -22.68772 1.3445101 -2.479645 -15.556748 -6.441737 22.540081 -7.367041 -8.270368 16.162489 -14.586039 12.316951 -43.83686 7.041856 -12.165562 1.6083573 -16.058754 16.29704 3.089331 5.4337845 -13.092202 -13.997787 3.0201957 3.4399827 29.104408 -0.18972532 -11.503809 1.1131185 -2.4549906 -6.040951 8.405371 -5.969358 6.3862424 7.456924 6.45568 -4.9473333 -9.26664 19.210176 14.697702 -3.1098678 -4.025194 2.1506004 4.570677 -7.4331493 15.411346 -17.595474 -15.646853 -10.356488 5.4425726 -14.139674 -1.4005017 -11.386841 14.474621 -0.45820355 0.17783622 -15.032085 17.863708 -8.197901 -12.776765 -9.632922 4.893267 7.0962353 1.8816032 27.914062 -10.487206 -10.910879 18.03779 -9.740284 -13.033524 -1.3230886 -7.976364 -5.450777 20.359858 12.088646 5.286557 -6.223048 15.103313 13.606061 20.698057 6.78775 15.45532 -0.5786381 10.469552 -16.614553 13.67726 -1.5677245 9.105178 12.765809

4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-) is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid.

-0.35216996 5.6828194 1.5756973 -1.1727554 -2.5574355 -15.594134 0.32042348 0.9208087 8.629242 3.9529865 -0.9217563 -3.0274076 -5.86489 4.5864315 2.861294 -2.8070467 2.6340084 -5.267792 -13.963513 8.292869 -6.2315993 -11.914545 -7.6861444 -4.8879747 -5.635654 2.5119553 2.7579546 4.0900702 1.0127931 -4.3501515 -0.21500574 -3.3100977 2.4799447 6.505487 11.297479 0.9059454 -1.4373378 6.3719125 1.3919061 3.7642417 -8.663192 3.18512 0.6275902 0.49046937 -0.2600061 -0.31516665 0.058064327 1.2545277 -3.57672 12.113592 8.614515 -2.0461504 8.153541 2.2373772 10.923879 1.6269078 -3.057639 4.203935 -3.2169375 0.6075113 4.219615 -5.620387 -2.0394006 3.4379573 -4.944358 1.2632025 3.7760746 5.1161776 -0.9574449 -4.9923935 2.3454955 3.278895 -7.069777 0.3036595 -1.8095028 -6.26071 -11.926036 6.7987027 1.2928069 3.8604183 -5.539813 -7.249823 -2.2213266 1.5547838 4.0568604 -2.8559473 3.6658401 3.3360434 4.291918 -1.3332573 -0.8568078 0.036663655 -2.417382 3.3270004 -2.689249 -2.7788813 6.030103 1.7354394 -1.9602329 -3.695509 6.2518554 -3.9038796 -9.93151 -0.6407646 6.4832177 1.6218075 -1.2603216 -1.3396479 -0.022546276 0.550239 -4.702245 3.8375664 2.1726427 -1.0365664 10.773419 -6.150553 -0.7831917 2.4809437 8.626561 5.51631 8.460883 -1.0203614 -7.7565007 -5.5230703 4.426091 -12.547696 11.66719 6.3523707 -8.366088 4.543857 2.215982 3.7121007 -8.861897 9.827604 15.852483 4.9869633 4.4800196 -2.8604314 10.990033 9.459723 -4.1677837 -1.1465884 1.844004 3.457283 15.10802 -5.8012223 -3.790223 8.654481 -6.2223935 0.93765295 6.0071745 1.4430702 -7.1062746 0.39094162 1.3143947 2.85771 13.690779 3.6666298 10.046407 -3.1493533 -13.280123 2.0538044 -4.1550784 -0.38487566 3.9153976 -4.8023205 19.130768 4.6237907 -9.805401 -0.90778434 5.0972643 6.561814 6.4357033 0.23110744 -0.8481072 0.6810869 6.7953954 8.88602 0.2413835 -0.19091764 -3.792857 1.9057051 -9.019492 -1.1176547 -0.104806274 -4.884907 -0.8602009 -3.65762 2.562164 0.59515303 5.954667 4.342448 1.9151032 6.053845 -2.0750785 3.8829746 3.3087065 0.8328682 0.72747266 0.4369463 -1.4116683 -2.795607 3.5557275 11.005724 2.3978524 -0.062483538 1.2807031 0.4880783 2.4136324 7.10983 0.64644146 -1.0241474 -4.7718573 -2.0589166 -1.4225835 4.414952 -3.5459042 -1.8016506 2.8952057 -4.8700886 -1.1851008 -3.24557 -2.8091342 7.140205 -4.005914 -8.18343 -4.515221 1.8031584 1.8168222 1.1413729 1.5954286 4.4741535 2.464832 0.7951257 -0.559921 0.19590428 7.522031 -1.5953784 -6.855165 -3.7176907 -2.6501994 -3.1647668 -3.8216884 -0.004233107 6.1080456 -0.63200927 2.1653376 -1.657423 -2.9060175 -4.020649 4.117925 3.5311062 -5.6582613 5.3580155 3.8721032 6.2330537 2.283463 -11.008394 -1.9351245 3.090208 -4.6423535 -3.3754346 1.4975011 -0.8999801 -2.0991812 -2.1452398 3.4085004 2.9736695 6.5077486 0.11837989 1.3196237 1.3726717 2.4609365 4.593091 9.466589 7.04348 2.0950928 -3.298316 2.696626 3.874999 -1.5415052 -2.2740903 1.215958 0.22131865 7.5763216 -6.9567122 -4.034874 -3.067442 7.058682 2.8307278 4.795558 -3.8808706 12.047472 -1.3277154 1.0339705 -11.521102 -0.26568347 -4.935966 6.2888036 3.681552

Cephalanone F is a member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite isolated from the fungal species Graphiopsis chlorocephala, Paecilomyces variotii and Pseudopalawania siamensis. It has a role as a fungal metabolite. It is a member of benzophenones, a member of benzoic acids, a monocarboxylic acid and a member of resorcinols.

-1.6605084 2.94163 -2.7144284 -4.734581 -0.4744838 -7.221395 -3.3703408 3.8456342 -0.6310263 0.6418877 5.198191 -7.5661016 2.5719888 7.4479666 5.617582 -0.14887929 4.7761836 0.39417535 -9.896036 4.6462145 -2.8227475 -6.2314816 1.9747723 -7.622298 3.0028052 -1.8467407 1.3730109 6.9254837 -3.5767322 -3.8063612 -0.8186763 -2.321594 3.527875 5.3363028 -0.1516537 5.992229 2.4916563 2.930574 0.65814024 1.0633106 -3.3965044 2.165372 0.73243606 -6.717606 -0.5038046 -0.67945164 6.8533163 -2.6839206 0.6759221 7.366391 6.439113 0.14142324 2.2645714 4.171438 -1.4924929 0.67643845 -6.2964077 -4.095168 -2.0856566 -0.94198686 -1.613328 -2.744483 -0.7914707 1.6056066 -2.7887654 0.5544742 0.98111296 2.2874901 -1.7766455 4.754522 4.4564404 0.5546365 -2.978407 -0.69330865 -3.5460575 -3.9300117 -7.0200973 6.2552423 8.490015 8.124524 1.858073 -4.6532507 0.07207505 0.64664155 0.5169797 -2.3252363 -1.4288411 -1.4552962 7.5536833 -2.0075326 -2.318604 -4.274845 -0.10003254 2.4331787 1.5443772 2.5184581 2.9760766 0.01317703 -7.2859178 -0.1407501 0.4416669 -6.8885765 -7.378059 -2.1080105 3.1150541 -0.057896286 -1.8799205 -3.8970225 1.4545705 -1.5592585 -2.5424092 -2.1805844 -3.2138245 -0.98038137 5.0549498 -3.6131895 3.5739796 0.6808571 0.5416121 7.0889544 2.7551312 -0.90844876 -4.673025 -3.055735 6.225372 -5.091367 5.6712866 4.7941628 -2.6847854 1.2761993 4.4646397 1.3221105 -9.717882 0.59549546 7.946777 4.9097624 -2.6242504 -3.9731114 6.16632 7.1955476 -3.399061 -1.9476895 -3.7535872 3.0592117 9.697222 -8.860868 -2.190825 0.99106497 -5.653657 2.0439672 6.706769 -3.4263432 -13.358319 2.5767426 -1.74582 1.3741074 6.7495575 1.0268933 -0.13260764 -7.1626997 -3.4634395 -0.5721793 -1.7671213 -2.366245 6.401013 -4.424432 10.678232 4.646436 -3.8761418 -4.100299 -0.25479457 1.1286206 7.005475 -0.9565835 1.6414919 -0.8341286 5.1651073 2.725309 -3.5197802 1.8063321 6.5919785 -2.850682 -8.079565 -1.9805129 2.992566 -1.9864058 -7.164101 3.2017422 -1.4837483 2.6161165 5.7557645 0.3889588 0.79017204 -0.32420662 -7.3058987 -1.5704314 3.4968464 -2.1984327 -1.1025275 -1.9696723 -0.8899149 -7.49608 1.3023133 3.5083284 -3.2197733 -0.8005563 1.6338211 -2.6707666 6.0332775 4.0488176 -0.91869646 6.4038835 0.7650122 0.23147568 5.2982297 -0.053127825 -3.2170496 3.1033452 1.4795575 -3.4570143 1.5201867 -3.7825832 -7.431114 0.21575795 -7.957107 -0.69031566 5.1213236 -0.96656084 1.1675885 -4.4655905 4.7960324 9.690776 0.2940209 -3.0510535 -2.5598965 0.6088858 -2.2794018 0.61838204 -0.13878089 -2.1159415 0.7487485 -3.2361584 -4.181858 0.58574975 0.93217546 -3.7091525 2.778611 0.9344147 -2.869229 2.146036 2.6738315 6.64485 2.1447282 0.18405682 -4.4543643 -0.9906856 2.8122423 -5.114663 2.4415894 -5.5878224 -0.18680137 -5.4389052 -4.819587 2.094241 -6.868925 0.49556875 0.9272712 1.5200973 0.8448154 3.3972495 3.4267328 -1.6105666 1.6108543 10.429106 6.176068 -4.4023333 2.8937678 5.199112 1.0319614 -0.82397544 -7.7771273 -4.1619735 -3.1123598 4.5999455 4.528497 -5.048984 4.0194154 0.35606068 4.883781 0.0039319675 2.6995885 -0.43261454 5.030793 -2.477161 0.60349226 -5.3824177 3.4796069 -1.3940415 3.0789902 4.1445675

Prostaglandin H2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bridged compound. It derives from a prostaglandin H2.

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6'-amino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.

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Tixocortol pivalate is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It derives from a tixocortol.

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N-acetyl-3-methyl-L-histidine is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has a role as a human blood serum metabolite. It is a N-acetyl-L-amino acid and a L-histidine derivative. It is a conjugate acid of a N-acetyl-3-methyl-L-histidinate.

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Staphyloferrin A is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a tricarboxylic acid amide. It derives from a citric acid. It is a conjugate acid of a staphyloferrin A(5-).

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Artochamin C is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane.

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Bhas#22 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid. It is a conjugate acid of a bhas#22(1-).

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N-docosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It derives from a docosanoic acid.

4.366026 8.287326 4.292992 -14.975241 3.5206716 -9.388121 -5.7567773 10.270412 -11.665476 6.175236 11.467307 -14.932395 1.9028586 -6.1546865 -2.8741543 -7.2610154 -2.9417174 10.153545 -17.78395 -1.0559529 -10.685549 -7.380611 0.18037438 -24.084398 -4.584676 14.9403925 2.358629 14.48782 -10.642952 -9.740326 3.3545513 -10.0182085 -2.0157545 10.720337 13.132876 11.441561 -9.733892 25.12464 -4.7808967 13.476892 -3.8224332 -18.217815 -1.0784277 -3.2080965 -17.921934 -0.40167242 -5.34866 6.942786 -1.9055344 13.070088 12.793656 7.8223047 11.227904 9.925159 8.691717 -13.4341135 3.6536424 -0.8113526 1.5885153 -6.746008 -3.3692567 -20.160868 3.544044 22.74767 11.446551 1.0273063 -0.8067311 -2.4815297 4.941978 -4.714171 -0.8185624 -3.7203128 -8.16086 10.365781 -4.489103 1.4362814 -2.0571876 10.3778105 2.0956802 2.5342684 -13.733536 -3.1720705 1.5912042 14.005397 4.4108634 -1.1854587 6.1078067 5.194578 22.789038 -10.570106 5.45669 11.599468 9.856091 -2.592706 2.2053025 -1.0795909 1.5980595 0.89675933 8.704778 14.662705 10.317891 8.912993 -9.323752 -1.4774044 -14.726931 9.257613 2.1497004 5.2547007 7.06177 16.29393 -9.900873 9.845014 -14.879166 -4.0452228 2.9893568 -2.8022783 -4.8692856 8.549942 11.360018 18.42624 21.64026 7.8047986 -12.5624485 -0.25173855 8.432448 -26.94045 13.132908 20.417562 1.636137 11.322393 21.089254 -12.1651125 -7.0312996 8.025179 12.757066 -6.2590203 8.1786785 4.3090386 24.93029 -1.8689731 -12.201595 2.4747133 2.9053614 9.965131 20.589228 -28.066147 -9.848018 20.2271 -15.751322 2.0654078 5.86914 -0.9100945 -12.385465 6.3676596 -10.398787 6.0679235 10.013761 19.224943 27.11348 -1.6218263 -17.893848 4.409021 -10.432637 -14.1029 14.889358 3.2732472 11.047693 16.433514 -8.073177 13.664714 6.4906464 17.452335 -3.0752926 0.8604978 -5.559287 -1.0935732 26.10549 10.817385 -23.980183 -25.4058 1.7043384 2.9451303 -9.542015 3.6453292 13.915748 8.979623 -3.4182665 0.14726132 10.555465 17.38635 5.0022526 23.223866 -6.0780354 -1.864482 -0.48571345 3.3366575 1.8974667 12.759973 10.579638 2.621468 -10.679883 -1.9407394 6.4053397 6.1273093 3.8545413 -14.802034 0.98370504 -0.05331579 0.81915474 0.37633714 -7.1484866 -1.4633284 10.437743 -17.066051 0.27773517 -0.8545267 -12.961895 -3.6761773 15.39775 -7.442961 -6.2622 11.576483 -8.759526 8.940224 -32.837006 4.5525427 -10.157583 0.47169542 -12.713347 15.236604 -0.56154126 2.754351 -10.423092 -8.11726 2.0502906 -0.3704929 19.559935 1.2939972 -9.18567 1.6228952 -1.9031352 -7.031348 6.994867 -5.4052296 7.6888165 7.944913 3.6653621 -5.8089867 -8.145462 15.437727 11.551434 -1.2580447 -1.8173804 5.0272493 3.375422 -7.7282906 12.028384 -12.833049 -13.393523 -8.070675 3.482659 -10.824244 -1.8010263 -7.9943914 10.437634 -0.18752788 2.9085672 -11.455807 15.273405 -6.5223927 -9.709025 -7.726534 1.0241691 4.084179 1.5416192 21.305088 -7.757928 -6.7040763 14.015247 -7.791394 -10.097016 -0.53283167 -5.0445433 -2.8775318 17.519392 8.23917 2.0936353 -0.6249509 12.928408 11.36658 15.558063 4.4030194 11.622954 -1.2142152 6.183593 -13.438129 9.639685 -0.40014583 8.167545 8.750924

S-sulfanylglutathione is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It derives from a glutathione. It is a conjugate acid of a S-sulfanylglutathionate(1-).

-0.86343837 3.516505 -0.2947222 -6.4114866 -0.38049853 -7.3789907 1.1153568 4.4401884 -3.574963 1.709357 2.8031652 -6.027909 1.7715172 -4.3532906 -1.2292974 -4.941526 -0.6247378 -0.68671703 -7.0853014 5.525064 -6.496091 -6.099222 -4.3369083 -7.794676 -2.343098 4.3606486 4.5741196 2.8129435 -4.060168 -7.6728344 -1.8868959 -3.1459115 1.909006 7.6106286 2.5460088 5.071847 -1.2857064 6.2268686 1.6330967 8.915366 -3.2008464 -0.7204265 -0.6476718 0.47688928 -9.160497 0.8413046 0.11220731 1.8699249 -4.1096625 4.764941 5.1856318 2.3705578 1.1236167 5.1106195 5.2549057 -0.5242367 3.1418743 1.0240996 0.15079936 -2.849253 -0.40710145 -4.4631505 6.1067767 5.660166 -5.6309056 3.918325 3.4212291 2.0726962 -0.24759936 1.3654039 2.4108505 5.294587 -6.431028 0.36561036 -3.8433664 -0.8389257 -4.2752943 -1.039371 -0.058830783 4.5484023 -6.93136 -4.736321 -2.2743073 5.162795 4.398716 -3.6923254 -1.5053794 4.635387 3.4454362 0.24738628 -1.1025382 1.7432249 -0.18591659 5.6465816 -0.51982754 0.65566266 1.6130136 -3.0290413 -3.13505 1.4449558 2.9475987 3.0846899 -3.7359896 -3.3555155 -1.1210327 -2.5860045 -2.431256 0.51871246 -1.2880031 5.08357 -3.946865 -2.6552196 -5.574431 1.009114 -0.8704307 -1.7172774 1.8958912 3.64342 1.362197 5.6021523 2.035182 -0.48601407 -4.3555374 -1.241993 2.2157981 -5.110254 8.02462 7.307657 -1.5527954 2.296266 8.353293 0.7936498 -4.430324 5.415485 5.8741994 -2.112843 -2.1671526 -0.393784 12.373863 0.2580995 -0.71588546 -0.9292433 2.8655894 6.569046 8.943088 -9.230809 -3.0497394 5.6927633 -5.0909715 1.4338424 2.7370875 -1.0284028 -4.6397386 2.3134887 -1.0313361 0.7083097 6.9738584 4.601203 6.11004 -3.1814544 -9.243703 0.40250826 -3.2281895 -4.62393 1.8295283 -7.3872514 9.884742 4.293671 -4.726781 0.7222314 -2.1536138 2.6242933 2.5177069 0.97994363 -0.16965753 -1.9448509 11.869125 7.051299 -7.544027 -8.920332 5.818668 -2.962072 -5.0917044 3.363724 5.948599 4.6956477 -3.660159 -0.23322615 3.3503468 4.5037384 7.346919 6.502312 1.9516885 -4.5157495 -3.4114652 1.7062047 3.4047587 3.341521 2.775511 -2.666029 -6.015024 -3.052349 2.748991 4.9812727 -1.746304 -2.7304232 4.0084057 2.1209157 3.9473562 3.4779172 1.3752664 2.0732877 1.0778968 -1.6368515 5.1387835 2.3134537 -7.8990655 -0.8903953 4.7909765 1.1152248 -0.008069381 4.8911114 -4.6051035 4.400547 -9.518465 0.9376803 -3.0966318 3.4811873 -6.077322 3.9839149 0.29226837 2.673102 -7.3126397 -4.0248437 2.1269104 2.2333486 4.5264115 0.028305992 -1.5022851 0.046450317 3.8599737 -0.1683217 -1.2843431 -0.82832706 1.3335525 -4.5842786 0.13290475 -2.4715035 -5.088531 2.031049 8.136845 2.8078268 -0.67606044 3.4030616 -3.0385928 0.20935026 7.792443 -4.513652 1.0165483 -1.497853 1.2849193 -6.928436 -1.6770906 -0.68728584 1.7289486 0.6057843 5.575086 2.670957 6.8913856 -4.083097 -3.3164372 1.3709387 5.517068 5.2535753 6.2648864 -0.90828246 -2.1467826 -0.20056963 -2.672635 -2.351244 -4.9602704 0.59059685 0.5776775 1.0339245 6.6154838 -0.9519031 0.4154729 1.5205084 4.6537814 -1.5051342 11.188649 -3.2081826 5.123803 -2.690621 -1.2947196 -6.741063 1.7748706 0.82743937 6.698366 2.899772

14(R),15(S)-DiHPETE(1-) is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It is a conjugate base of a 14(R),15(S)-DiHPETE.

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Cefaloridine is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.

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(3R,8R)-3,8-dihydroxynonanoic acid is an (omega-1)-hydroxy fatty acid that is (8R)-8-hydroxynonanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from an (8R)-8-hydroxynonanoic acid.

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Trolox is a chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. It has a role as an antioxidant and a radical scavenger. It is a chromanol, a member of phenols and a monocarboxylic acid.

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Bidebiline C is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, an aromatic ether, an oxacycle, a biaryl, a member of isoquinolines and a ring assembly. It derives from a (-)-annonaine.

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2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid is a ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is a tautomer of a 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion.

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Prostaglandin F2alpha 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.

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N-pentacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

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Tenofovir hydrate is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous).

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Genisteine is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite.

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Trans-tetradec-11-enoyl-CoA is a Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-11-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-11-enoyl-CoA(4-).

6.6760926 22.40922 4.64112 -8.667428 7.1551824 -25.51236 -4.2380133 16.201185 2.4294465 15.158331 17.685684 -16.46398 0.14574862 8.654832 5.888213 -9.766368 8.216361 2.279584 -36.787193 14.272595 -20.28964 -18.010994 -18.388945 -20.314817 -17.651129 10.239091 4.3925614 21.442812 -8.999958 -15.966933 0.45814976 -2.1429996 3.017979 18.026155 23.128502 10.027917 2.2400131 23.819784 -0.2532923 5.6660843 -12.537765 -2.904241 -5.549699 -8.697324 -23.127903 0.31723464 6.3679585 1.6684482 -2.8401806 12.50365 22.906187 1.3949239 14.806572 13.49538 19.641853 -8.129838 2.2048 -0.89165753 -7.8677826 -14.804499 4.012756 -16.344543 11.110069 21.824715 -2.41085 -1.0436815 5.63721 1.4515362 7.1704464 1.5922904 1.1759748 6.645971 -22.069973 10.971307 -0.8334749 3.4189813 -18.06279 12.220917 6.592589 6.413062 -10.259256 -9.122126 -0.23503543 12.645711 2.7715507 -2.2397392 12.83355 6.5824122 21.056833 -13.885482 -3.0686188 0.9021059 11.1339245 2.7070315 -6.2034225 -1.2942938 14.5068 -2.0043855 8.084516 6.106244 12.221053 10.257674 -14.025734 -1.56183 -4.7273545 0.46030557 2.1749985 0.62910885 9.459367 25.327717 -19.50212 -1.8353407 -16.087317 -4.247458 13.439292 -2.6258667 -4.645085 4.3033113 15.468272 17.428478 22.29735 -0.031986155 -26.074617 -0.04129071 14.102512 -28.759655 31.54223 19.84347 -4.4835043 24.248932 17.73251 -2.8341799 -19.253418 20.493732 29.836735 -1.3108726 10.218361 1.4815854 32.208263 16.960087 -4.0271053 -4.8412437 5.509617 18.558535 31.229492 -29.126919 -9.256838 30.420366 -28.112322 3.9835453 16.66328 -0.53319025 -27.406822 5.771581 -9.973002 7.0802946 21.20279 25.114288 30.424194 -12.92846 -18.52475 2.8762443 -24.429813 -12.338993 12.469822 -9.944619 31.33991 16.38786 -17.153852 0.71166277 8.063277 15.106134 11.842048 -5.325967 0.6873224 -6.283397 29.905956 10.836637 -6.887034 -7.91103 1.8542751 -1.4578505 -8.28929 -1.5346384 18.939732 3.5144663 -3.2101433 -4.627693 4.862092 2.155637 15.966937 16.722818 2.5727437 -5.5358515 -4.330197 9.202396 3.9425988 -0.7116059 0.09902844 -0.7709146 -9.605041 -10.192118 13.709233 16.53578 3.828353 -0.4338705 2.6352997 -4.7432942 12.240365 12.2743435 2.4693701 5.3823485 3.657372 -1.2381088 2.2602768 11.086073 -7.715553 6.746175 16.043081 -3.3035002 -5.2461696 -5.3568 -10.585018 10.30764 -24.295752 -8.540513 -8.861755 1.4932703 -1.2901596 1.185771 0.5059192 12.767989 -8.723006 -7.573673 -0.25203842 2.546188 22.544256 -4.25123 -5.9569283 -6.042503 4.6028376 -1.2686023 -0.08612028 -6.214505 12.229826 -0.08220064 1.892293 -9.882291 -5.635472 3.499672 17.386942 7.6755137 4.394736 1.8773736 -0.96485734 6.240739 7.8931403 -22.769289 -9.558413 -5.5172606 -2.227349 -11.780147 -6.246846 -4.404546 8.189936 -3.8608236 10.017305 -0.19047354 12.52228 -7.846193 -3.0614274 3.95759 13.025829 -1.5063256 20.809397 11.781483 -5.0229983 -13.7073 3.8962908 -0.33321422 -1.2921621 -5.0394773 -8.962837 0.41467834 15.883776 -7.1033473 0.42633033 -7.5374556 12.394615 -1.7253281 16.82023 -3.4003208 17.037943 -5.7870317 4.4354095 -18.924034 0.27148634 8.553395 7.881642 8.96207

1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol.

12.457652 4.462137 4.836215 -12.44849 -12.191447 -10.4039135 -11.197039 5.2651567 -12.975391 20.101345 24.509565 -8.427579 16.918016 8.055169 8.856373 -13.47289 20.886765 1.135513 -22.571575 0.39553764 -1.5295537 -10.792953 -3.7276177 -19.466766 -16.398365 -0.306298 17.22136 33.222088 -9.988581 -14.343222 -4.55542 2.5564559 -1.8962083 8.273459 23.818989 10.471663 8.945738 1.9671903 3.9618855 6.5541263 9.176015 -4.121174 1.9175336 -8.291374 -4.3800597 9.190883 0.26332462 -2.5440025 -1.9838156 -2.1098137 13.5565815 3.4865794 5.579445 7.0801196 2.2540598 2.935172 -6.8574343 1.4151111 4.174744 -10.345081 12.11682 -7.575712 0.2757163 17.370626 -2.0272431 3.316438 7.0070825 0.5730722 13.15625 -11.749473 12.916086 2.7864277 -23.255142 3.8978484 -6.441595 -1.102864 -17.464437 10.410724 9.435323 5.5336657 -8.0944805 4.076229 -0.040769666 18.803022 2.3889623 -3.2198782 -6.4932804 -6.193838 14.163544 -3.1849577 2.0202372 2.1751018 13.491473 5.5323377 -2.2250028 2.5953012 3.562365 0.9632623 -1.0740975 3.8051245 9.696221 -2.19218 -5.921076 -2.5119271 -6.3835073 10.2999735 -6.1927247 3.2913947 10.441525 10.289436 -6.409298 2.7519703 -24.105701 -16.30125 -4.230289 -6.2047157 -10.631743 13.40161 8.4871435 19.876804 14.820216 -3.258344 18.942442 2.541541 6.300115 -24.944546 14.251805 13.455404 -3.6402738 16.800255 6.3201404 -7.5998864 -16.522045 8.775297 9.826809 -7.37358 -2.3543382 1.0117464 26.021454 12.749383 -9.205598 0.20473197 5.6612167 11.77208 14.256137 -38.926567 -12.122982 10.518095 -12.348836 -3.6558547 -10.382475 -5.0946646 -18.110725 14.482183 9.139162 -8.685692 -6.892441 16.21351 24.267126 -7.0892515 -14.646451 14.492864 0.62745005 -12.69902 5.9962044 6.1689672 5.3182354 23.9987 -10.488466 -0.56779087 2.9448175 25.5846 -5.0649843 11.138432 -7.594981 -1.7989386 19.357386 12.85438 -8.36663 -4.465905 9.423776 -4.5863533 -15.988441 -3.0733423 3.9885306 2.0795794 -14.982077 2.649149 -4.5197887 2.0895085 6.770006 15.776204 9.212958 -7.3674116 16.085392 15.068792 16.434385 -7.8926854 11.153429 10.203884 5.885809 3.8062086 2.070704 3.3955603 -7.863461 -6.469118 4.4264903 -11.802774 10.419854 -7.46659 -1.567807 8.602679 9.244289 -7.4337907 9.3636675 -2.9467852 2.5894525 -7.001389 9.097133 2.3414388 3.254879 13.315049 -11.607269 2.9334333 -17.238853 8.838352 -7.02816 5.243306 3.5235634 10.673251 2.5069253 9.0096855 0.42759836 -7.7239075 1.6952817 -5.6751776 -1.2274158 -11.78611 -9.773247 -18.783396 -6.32116 5.0083585 2.164442 -10.177736 -1.882436 15.498528 -5.8278008 1.1823578 -9.631731 11.425995 5.4690094 8.9916525 3.8264513 4.072242 -1.8164434 -8.423632 8.387531 -2.3240104 -7.4302516 -5.633845 0.8626342 -7.8113365 -9.8894615 -5.750565 -3.3703465 11.193264 16.43182 3.0589466 11.157536 -3.7492685 -7.6124706 -8.668465 4.9452615 7.024082 -5.3020773 9.280175 -5.9791126 12.794654 5.271217 -1.687533 -22.347172 19.789999 -13.752789 -2.063467 5.5996256 3.3414526 -3.38371 -0.65444744 13.469496 16.461084 13.5290365 8.376929 5.5041018 1.3808204 -5.7688136 -9.216892 -0.4754749 12.8495035 9.434694 4.111755

CDP-1,2-dioleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dioleoyl-sn-glycerol.

8.920996 20.826443 5.258621 -12.489086 5.1462517 -23.184595 -8.652369 15.943944 -2.9330902 12.357835 18.691631 -19.123455 0.8578445 3.0742514 -0.6749284 -11.701884 3.2489047 11.633431 -32.75001 5.7027946 -14.302547 -12.098551 -6.7934055 -24.401718 -13.426568 13.963109 -1.1454295 23.652357 -13.098395 -17.604193 0.72057486 -9.3049345 -2.1492882 15.340247 25.830643 11.446499 -6.0550666 28.5987 -2.6528013 9.018059 -8.853106 -11.355659 -3.4356303 -9.549984 -24.969051 1.609158 -0.093574025 7.056477 -3.9753253 13.4304285 24.144932 5.588576 16.724068 13.031781 16.388548 -16.331924 -1.4250598 -4.744585 -6.536889 -9.909822 1.0544851 -22.825258 3.5008311 26.559635 6.6563435 2.0322576 3.4049826 -1.019394 12.679539 -7.3356733 2.8361068 1.2409146 -18.413733 13.409302 -5.1388707 2.3032165 -14.149448 19.335129 6.456747 6.5175757 -13.99163 -8.883018 0.2076665 14.156682 2.25563 -0.5620303 13.618582 11.001804 28.320366 -17.668686 3.0962493 7.4655724 14.726536 -2.5026622 -5.6110344 -2.4922152 12.020867 -2.0399249 12.687053 10.86438 13.462801 9.989817 -18.053188 -2.217089 -14.911077 7.820365 6.606696 -2.1097674 9.628507 24.477001 -15.152538 5.86951 -19.658741 -5.1679945 12.733177 0.78088766 -7.434871 6.0221677 19.995554 20.728165 31.529356 2.8760319 -20.746077 -1.7543256 15.833771 -40.689186 28.20018 30.313307 -1.0191848 24.48646 23.71769 -10.400824 -16.47648 16.008583 29.185873 -3.5236943 14.245242 6.09857 33.036385 10.792245 -10.570221 -0.90847516 1.52431 12.500103 34.39479 -33.072598 -9.643215 33.78042 -25.560352 3.0400133 13.270508 1.3141232 -26.772028 3.05774 -9.205958 11.413807 19.572819 28.193539 37.346603 -8.779427 -26.572723 5.02392 -20.643246 -16.43915 18.120737 -5.337754 27.463303 22.129272 -17.93665 12.510861 14.0573 19.296183 4.1146593 -0.96409035 -4.7710137 -3.3695369 34.809105 11.543718 -15.4202585 -18.568323 -1.1231178 4.411536 -12.881917 -0.9476944 16.129877 6.3256426 -2.964059 -2.2037072 11.158997 11.454733 10.422364 27.962381 -1.3525403 -1.0991338 -3.9426105 6.842846 6.651184 9.094103 5.163082 3.5392923 -16.143375 -6.43491 10.667806 14.301541 9.699491 -8.785208 2.1842344 -3.727509 7.2659445 7.921493 -8.181339 0.05446934 7.4728775 -13.718636 -2.0063787 1.9210503 -8.776154 -0.99135894 23.202093 -9.06158 -8.778419 3.5670898 -14.30217 11.782692 -38.638737 -1.2843913 -14.492495 -2.9034517 -9.118483 9.615467 5.0326247 10.407631 -7.6062126 -9.755065 0.66186976 1.0075355 30.95026 -3.4288282 -12.45148 -5.2703757 -0.019509628 -8.18853 2.5721517 -7.915856 9.932679 5.657836 4.9214034 -6.448638 -6.86942 15.677182 16.33582 2.1470153 -0.14775497 3.6550002 6.627128 2.0070338 12.092317 -23.397713 -16.338415 -8.665652 3.0530312 -11.993301 -2.302187 -7.4623566 14.003153 -3.637148 3.2146547 -8.034211 16.216478 -7.040828 -9.283354 -2.5007546 8.305375 1.3399905 13.600187 29.94435 -3.493802 -15.655216 15.23932 -3.8245914 -5.2380805 -6.1899686 -11.199546 -3.4541564 20.987093 3.187911 2.8618958 -12.4244 15.014371 10.005417 17.798588 2.7135649 20.787916 -5.5298915 11.851347 -17.13246 4.9418435 1.5923228 7.5267086 13.435831

Alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a polysaccharide that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups.

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4-{[4-(dimethylamino)phenyl]diazenyl}phenyl-beta-lactoside is a glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position. It has a role as a dye. It is a glycoside, a monoazo compound and a disaccharide derivative.

-4.32736 10.300385 -1.5375698 -1.6155473 2.3154125 -21.885454 -5.353596 1.1363723 2.2785048 8.995409 4.7623014 -12.884025 -6.206699 13.244388 10.17412 -2.7160304 6.535884 -8.187428 -31.367924 13.499445 -8.735999 -12.340142 -7.771307 -9.821268 -6.8265467 0.96408105 -0.44749287 9.6554 0.14597 -12.425946 1.1724579 1.091236 2.8714378 10.144073 14.106424 2.7733865 -4.8749123 11.447727 2.791532 -0.66258484 -12.323834 5.637154 -1.6850622 -1.7090697 -2.6161797 -1.6971235 6.0934095 -0.09042698 -2.6651132 19.414263 11.639968 -2.8879697 10.982314 1.7702259 12.50306 -0.743118 -7.9358163 2.910068 -7.418352 -0.8711852 2.9450486 -5.8948927 -0.6769483 5.676925 -6.999475 2.4176526 2.7637384 2.5266523 -4.2717094 -4.838695 0.78273237 3.3371456 -9.308716 7.153125 -1.2351701 -7.56716 -16.035488 12.328161 6.3159413 8.102021 -3.8900447 -10.601338 -5.0138288 3.2362807 2.9326508 -2.0648036 10.325217 1.9202472 10.914015 -4.8941464 -0.17536674 -5.7171984 -3.539361 1.812234 1.7107697 -3.7925918 7.6165037 0.38314903 -3.0523868 -2.9703631 2.7747843 -3.4927566 -14.837951 -1.1905056 13.061975 5.4244995 1.0328047 -3.0461078 2.4247391 4.7365513 -12.308675 4.550308 -1.8357563 -6.203349 17.723358 -10.107485 0.14094873 6.0361247 6.7683845 10.345195 9.842451 0.35989067 -12.778536 -4.825353 12.121792 -20.744164 15.044208 13.832516 -8.870202 8.971898 4.5055747 2.8810375 -15.193134 14.251161 19.24067 5.1519766 2.2174282 -10.446597 11.407661 12.704567 -11.150416 0.4155374 4.168263 3.5416787 27.537098 -8.900107 -7.3732586 13.23509 -16.118084 3.1978924 16.712957 -3.9628844 -15.820163 4.10247 -1.9853307 3.494765 16.466791 6.9879174 16.697245 -8.93593 -14.037685 -0.15684843 -11.267572 -0.19857025 11.537689 -3.3490639 32.532524 10.603917 -9.743661 -2.9801137 7.93455 8.130555 12.341306 -1.1603675 1.9180129 -1.7670201 15.245227 8.494828 -10.236766 -0.9311568 -2.7492886 2.4462693 -12.962965 -2.650657 4.0731287 -2.6210845 -3.799918 -4.2664876 -0.28660935 -2.6209435 13.165504 1.872949 2.608931 5.1223845 -4.5738883 4.040507 4.018146 0.9180727 1.0083187 0.88973546 3.2633364 -11.697012 5.3002687 10.716244 8.168372 0.4907747 -2.1588163 -1.1037537 6.3590007 8.92812 -2.18241 6.938876 -2.5451422 -1.0877162 0.7542267 9.716254 -2.839193 6.0215373 3.3953404 -10.153107 -1.9663641 -12.928333 -4.7214446 4.812022 -8.274604 -6.6938386 -0.10134113 -0.7722392 6.4124594 -0.036590233 3.492494 10.273893 3.5151122 0.494387 -5.5268855 3.0360475 3.9250145 -1.4609656 -9.8542795 -6.5436563 -2.3521664 -7.338733 -1.5552125 -0.08148789 3.4315166 -0.04517816 5.4450254 -6.737042 -4.544991 3.2517157 2.8686917 6.875793 -1.3489256 5.276309 2.045751 8.596885 1.911082 -16.148645 -5.026502 -1.5466592 -6.0009365 -6.762981 -1.9881525 2.4026663 -5.403204 -3.504038 3.6967583 5.710976 7.2175145 5.077838 0.4332 -1.119983 0.14332812 8.882063 21.24063 5.5235205 1.9542253 1.0416852 9.107714 3.9904494 -6.356792 -12.418749 -1.9318997 6.172241 11.212461 -9.756789 2.6038127 -5.9588566 12.686829 4.46908 2.1471727 -3.5919816 20.553694 -2.6215987 6.096744 -14.788692 1.1080693 0.2722256 9.347325 5.529767

Ginsenoside C-Y is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.

5.198764 8.162318 2.3739183 -3.3683913 -7.5532575 -16.828812 -2.106498 -0.7966464 13.605457 14.230149 8.619265 -10.338987 -9.66476 19.95374 7.724877 0.011683285 22.830357 -9.54008 -31.45992 10.120296 -7.4437 -24.80224 -14.937216 -5.4936213 -19.558475 3.7025309 1.7142458 25.523106 1.8108234 -10.777781 4.404362 3.3780615 2.8723705 14.4181795 27.885199 -0.48008332 -2.6761146 12.341641 -5.2196164 -2.3262453 -15.609387 6.465406 12.828294 -5.243882 -6.502083 -1.0933653 2.5726755 3.8901188 -2.4630501 22.34628 12.0406685 -10.76076 14.381884 1.0907848 15.761729 11.906741 -4.457403 15.38562 -4.318942 -4.724701 13.408229 -15.224331 -1.1037267 22.394266 -8.983937 -5.9300046 7.193564 6.124347 4.821306 -12.922361 -6.6327777 5.7915916 -18.744839 5.323645 7.001415 -7.9146547 -13.920172 20.882236 4.388878 2.5872207 -11.604508 -6.4457617 -4.414595 10.646417 5.927139 -7.66329 12.170484 -4.660042 17.257624 -6.545701 4.215939 -4.129743 -1.1515093 3.6824152 -2.552177 2.2909281 8.673308 6.8364015 -2.6088305 -7.6366816 10.49456 -9.942373 -16.064575 0.92664886 14.071062 11.928507 -8.7263775 -6.5567584 -1.109414 14.939374 -15.614182 9.743944 5.319425 -5.2047625 18.205 -15.386478 -5.2895756 3.5240262 16.466679 16.213884 11.695283 7.0245194 -9.68333 -5.2793503 12.825008 -31.338148 22.07311 11.172825 -16.412365 17.799479 0.3160359 2.8917613 -21.68864 14.646685 26.848438 8.509838 8.506605 2.6520019 24.12818 19.972248 -15.465694 -0.11058879 4.187242 9.056542 19.101501 -17.444914 -15.367616 18.726189 -19.011276 1.9371996 0.26950467 -0.25807473 -17.028202 8.951594 6.562598 4.3139634 18.869665 15.004019 26.952276 -10.0518675 -22.003164 3.8906777 -12.668052 -7.1323485 -11.653231 0.18970664 32.441734 12.197728 -15.961733 -5.35924 11.006184 19.066048 5.321463 -0.38812578 -6.1459503 -4.3753753 10.857325 18.588963 -6.510703 2.5465796 -12.342886 5.106804 -17.346474 0.6249112 8.541514 -1.7453247 -1.9515505 -6.8934345 3.9828405 -0.28963783 12.945601 11.2346 7.574657 -3.6747358 9.102492 10.238122 9.428755 -1.425302 4.200251 7.3587193 4.6580315 4.6169662 10.713377 19.154686 7.8785515 3.112569 3.6153123 -2.9133477 2.412174 11.006281 2.3106694 -1.6398332 -14.999174 -12.630389 -0.700709 9.994914 1.1770927 -1.731852 6.7768946 -2.5036561 5.2423344 -6.1642513 -7.0506825 7.3866076 -4.294336 -16.393452 -12.891772 5.1312194 6.6660156 9.081272 1.4339231 2.6820865 6.0166903 -1.5355355 -0.9183646 4.749393 14.466364 -1.1043868 -14.8313875 -17.53961 -9.043216 0.15580878 -6.3624887 1.3263674 0.918211 2.5132427 -0.77598006 1.2175908 -6.9887605 -6.5389137 3.7575579 5.1593857 -6.719099 7.4674177 5.4195976 16.414717 5.948625 -17.7093 -4.2932096 4.3717303 -15.936417 -1.8833214 -5.248013 -1.0315443 -2.6103876 -7.2046733 9.528468 2.2654064 12.989075 -3.947492 -0.6142496 -2.746841 -2.1834397 9.957512 20.793932 11.832406 -5.0274506 -3.0982697 2.5851078 -1.177032 -12.73224 -4.608487 -1.6937175 -1.3311456 5.733857 -14.049231 -19.478525 -5.961873 21.564318 10.2301235 8.663786 -6.764782 31.102621 2.5005608 -2.4316926 -26.724056 0.75937325 -3.1948187 8.984297 9.425772

1-octadecyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.

7.617682 11.322209 4.984506 -14.322224 8.144457 -10.278618 -6.543207 11.176343 -12.448064 9.037161 18.163708 -16.947474 4.5345836 -0.7034087 -1.5788611 -10.184758 -2.7881339 13.351307 -24.473387 0.12980911 -10.524085 -8.747641 -0.21312088 -25.699621 -10.089464 17.242813 -0.75317657 23.09079 -13.530246 -13.864724 1.233527 -11.169593 -4.6971903 11.636212 19.522018 14.401894 -9.193662 33.470562 -4.5302024 13.244632 -5.5727406 -20.191162 -4.7868724 -7.2805758 -23.788086 2.2363667 -0.74689364 3.8881733 -1.642468 10.086225 18.992525 6.3022895 15.585764 9.108017 12.687085 -18.355972 1.7977153 -3.143637 -1.6298704 -10.04295 -2.5105124 -23.94099 3.48362 28.065453 12.842214 2.9359455 0.17212398 -5.3927774 10.885983 -8.903211 0.12354028 -2.704002 -11.097899 13.789748 -3.044782 5.3599186 -7.204737 14.798037 4.83672 5.9045725 -13.521117 -2.1525128 1.2512275 14.851747 2.7839916 -0.74966145 9.433157 7.6241984 29.194626 -13.506517 2.8060846 12.719344 16.196024 -5.760179 -3.230949 -1.0650893 7.1006184 -1.1168911 14.000934 17.03903 13.29419 10.901435 -9.578723 -1.4240179 -23.09214 10.808582 4.86404 -1.9331796 10.733771 24.229523 -13.9597845 9.577856 -22.435543 -4.2560997 6.437894 5.302949 -7.230598 8.383299 13.874142 20.202639 29.80429 5.638466 -14.53792 0.22271203 11.542636 -42.711555 21.894743 28.63714 1.4413242 19.593086 25.695034 -18.275686 -10.335715 10.500298 16.90096 -3.5552378 11.677238 5.8146486 30.640982 2.3547359 -14.840139 3.481386 1.6588634 9.527882 26.921902 -34.027355 -8.102619 28.196367 -20.610762 1.9334342 8.008588 0.5706498 -19.394499 4.971602 -12.423176 10.620439 9.990258 25.555866 35.26529 -3.0879524 -21.476948 8.817733 -14.57894 -16.380545 20.921503 0.9677996 11.062049 23.117928 -11.2399025 17.875475 13.511257 22.384996 -2.105332 3.0641367 -4.8680615 -1.6577816 35.040264 9.47072 -23.993382 -26.808859 2.0983324 5.6101108 -10.873905 -3.0865474 16.331957 10.02434 -6.914494 2.3761492 10.620458 17.978218 7.5344186 31.222013 -4.995442 -2.9704864 -0.27805033 3.2494354 2.7987492 14.635485 10.116426 5.009219 -16.099993 -2.0470548 7.485681 6.0687456 8.616739 -13.251655 1.1907818 -2.201124 2.2040348 2.7118995 -12.223233 -2.742198 10.199247 -20.51041 -2.0492818 -1.5921197 -10.924835 -1.4034994 22.3573 -7.76155 -8.19171 14.889358 -12.640277 8.4572315 -39.9147 2.4900937 -13.679211 -1.8454094 -10.828393 14.523028 5.1590595 7.5162153 -10.779014 -12.820609 4.7262483 1.3169963 27.207478 -1.415343 -12.847491 -0.27103397 -1.7247115 -4.661958 8.452714 -8.284716 8.008644 8.215396 3.7907016 -3.7790759 -6.9004817 19.185947 11.4467 1.1144924 0.70078963 2.7464502 4.210706 -5.9390736 13.372198 -17.244932 -15.662234 -10.994769 7.0005198 -12.002206 -1.8784896 -12.166194 17.975971 -0.5464766 3.3198893 -14.284503 16.907394 -7.603769 -12.723872 -6.6364117 6.0082526 3.5140376 4.653878 28.07269 -7.57575 -11.8510475 16.99225 -10.037238 -8.287103 -3.1987529 -10.9351015 -3.9951382 19.434195 10.249334 6.3573513 -6.047454 12.838093 11.388351 17.78247 7.5213084 13.571995 -3.1266003 13.185063 -14.978431 6.190448 4.2991886 8.044513 12.12379

N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is a diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively. It is a diamino-1,3,5-triazine, an organofluorine compound, a secondary amino compound and an aromatic ether.

0.061227977 5.3809443 -3.1778703 -4.8568707 -0.7867636 -1.6118894 -7.2468348 3.8227744 -1.3051658 4.245626 8.745658 -8.369898 1.8111022 11.095688 2.7560902 -3.2779825 3.78374 -1.9895216 -13.242959 3.5200515 -6.783625 -3.6152515 -0.5305034 -6.19706 -5.6451316 0.30837256 0.19527203 8.973969 -2.4379623 -4.866724 2.048231 1.9597386 2.3047996 10.502707 3.1069043 5.580869 2.9492228 2.7788715 1.0241452 -3.6884425 -0.5366987 1.7981501 -2.8204417 -7.2903123 -2.9549942 -3.10529 8.277737 -4.091081 3.114476 6.973752 5.8357563 -0.40335763 5.0902033 2.9678245 2.44759 2.2915854 -0.3806091 -4.0387135 -4.8076763 -2.9937906 1.2390052 -3.0679033 2.3537664 4.4773803 -1.7981887 -2.89987 2.890808 2.4502807 -0.6551962 3.8536017 0.37619516 1.9895872 -7.5806484 -0.6785483 -3.649587 1.2252715 -5.482408 6.258218 8.449104 6.562895 1.4204407 -1.4619064 2.1491055 2.4246235 -0.3409024 -1.150127 1.0821732 0.33553267 9.733174 -4.308685 -6.658703 -6.8884764 1.3895589 -0.05432525 1.9021181 4.250203 3.167878 2.1091065 -1.4258863 3.7027721 -0.09175423 -5.4231 -2.8719919 0.22838582 0.36346495 0.06821493 -0.17623974 -0.9643736 0.88969886 4.713495 -6.1073685 -3.8758156 -6.80891 -4.9965534 4.2154584 -3.2062812 1.6211894 2.2558854 1.523633 6.8940005 5.18791 -2.5619903 -5.383362 -2.2537677 6.364368 -7.2951922 12.893699 5.475828 -1.9000398 5.6828594 6.5401683 -1.6911521 -10.249649 2.4453814 7.473279 2.722683 -2.1667352 -0.3529354 7.0074353 6.024469 -5.690506 -3.5683017 -3.2295945 5.1674943 8.138271 -10.609263 -4.6605124 5.104036 -10.051007 2.1484425 5.6656203 -3.397353 -13.5156765 3.972425 -2.0141742 -1.635576 4.3016524 4.337027 3.1867275 -8.444906 -0.22312212 -1.9100085 -7.2874146 -3.7202978 3.8938606 -3.3112252 8.673821 6.332461 -1.5499909 -1.6151192 0.8283133 -1.2782825 5.9984846 -1.7344509 3.3803172 -5.2420826 5.449758 3.4075997 -2.0303426 0.2939695 5.232711 -0.119654775 -0.89766896 -1.5443844 5.6520367 -0.36050966 -4.529525 5.2035117 1.2046368 2.0336096 7.7576804 0.6483667 -2.9060125 -3.6276493 -0.52607507 -2.740916 -3.5330005 -3.9287233 0.7601416 -0.5921009 3.1639626 -4.559175 2.0235603 3.0917423 -3.8867912 3.0134623 -2.9301298 -3.1988497 6.8393464 1.8105965 -1.6475285 7.757741 3.4440503 6.4573803 3.7357032 6.1485486 -0.108444706 7.4296694 -1.8862225 -0.32506442 3.55229 -13.562416 -7.318518 -1.6702281 -9.980743 -1.300012 6.393292 -6.1021705 2.8487275 -2.7695522 1.0699291 11.473627 1.0591604 -6.9634924 0.7387646 3.2107544 1.4793351 1.1512984 4.97648 -0.79320645 2.3108423 -2.585568 -0.5281922 -0.46488702 -0.2740336 0.12050556 4.584584 0.58556867 -2.745834 1.3105123 1.1020364 6.2870073 8.996743 1.2187383 -5.3446393 0.1729943 2.2312777 -5.128442 1.6367338 -5.270542 0.05798982 -0.46452826 -6.925849 4.4915056 -4.9712577 1.4549618 -1.1802434 1.4594225 2.0513823 4.12209 0.8903291 -1.0302627 2.6234915 4.3560705 12.735604 -7.471857 4.8755736 3.1259146 2.452352 -1.0017775 -5.8355384 -5.1236525 -4.2001557 6.692663 6.8636937 -2.4575298 0.66481483 -1.3946548 3.530549 -1.6908429 3.4145274 0.9571222 8.074066 -6.325633 0.47005004 -8.456283 -0.20063668 6.3764024 -2.2625568 1.2120619

1-O-(alpha-D-galactopyranosyl)-N-nonanoylphytosphingosine is a glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and a nonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.

1.7282375 10.093405 5.151035 -9.968202 2.8717322 -15.979774 -4.12643 6.484 -2.417764 5.0679746 7.415003 -13.844905 -3.6058135 -0.3736334 -0.40055805 -5.7848244 -0.61193585 1.3877764 -22.768307 4.623078 -11.5609 -12.899153 -4.451111 -18.205036 -7.318079 11.017794 2.614332 10.71518 -6.466309 -11.5627165 2.828302 -7.6308646 -0.46243376 12.109424 15.486375 8.128923 -8.373599 20.38868 -2.832522 9.690359 -9.059434 -10.132675 -1.8020039 -2.3728933 -13.249455 0.2998048 -3.3956385 8.002695 -1.2784735 18.47573 11.767181 4.0339313 11.008026 6.6189766 12.962233 -6.989544 2.7913063 3.57146 -1.1500771 -4.932316 -0.8570437 -17.41226 5.414138 17.58805 4.338008 0.44172144 1.9662054 -0.6693482 1.385115 -4.6853223 -0.14584468 1.3191487 -10.04033 8.585724 -3.7040443 -1.9439139 -8.349046 11.1742 0.2588057 3.5306957 -12.500508 -6.55121 -1.0805391 10.190727 5.607608 -3.175176 9.796417 5.977558 18.747303 -7.7511683 2.6633048 5.6267347 5.3008327 -0.060266178 2.2089546 -0.79523265 4.896181 2.3691068 5.113406 8.066575 10.612588 6.096814 -11.911835 -2.2132344 -4.7641845 5.9704 0.16427459 5.28314 3.6220407 12.181769 -9.317633 6.423639 -7.984816 -3.5414205 8.855813 -6.2023163 -4.9688716 7.8228593 12.066205 14.630899 17.41298 6.8948994 -15.330896 -2.1948931 6.9530787 -24.149033 15.45387 17.791815 -4.425399 10.729514 13.750281 -4.07141 -10.312884 12.46106 18.106617 -1.9867183 6.1090646 1.4102367 23.905485 3.8024206 -11.776505 0.7771232 2.966908 8.491251 23.640442 -21.48739 -8.99619 19.012684 -14.949914 3.295935 8.257757 1.4988592 -13.219654 6.2691255 -6.002572 6.653424 15.32434 16.75138 25.953701 -3.6735883 -19.914734 2.5554888 -10.669926 -10.555636 12.10473 0.74092674 21.190723 12.071565 -9.379983 9.483673 7.864982 17.114305 1.850714 -1.5095658 -5.3123913 -0.09685542 23.518122 14.116059 -17.373611 -19.289875 -3.3340027 2.2434464 -11.166715 3.9425795 10.313688 3.8747492 0.144802 -2.938479 8.422627 11.129134 6.443082 17.77012 -2.9433398 0.9938048 0.20460135 4.9979196 1.5711939 9.550182 6.6722093 1.4360814 -6.925621 -1.0304847 7.0313907 10.184729 4.6493993 -9.465154 -1.3346364 1.3782073 0.37693214 4.4196115 -1.9519194 -2.9617648 2.4781919 -11.147891 -2.7050724 5.001905 -10.482419 -1.4585961 12.721895 -7.9450707 -5.1938243 6.2383046 -5.517938 9.985033 -23.089094 -1.7702672 -10.599752 2.0701907 -7.349961 11.415648 -0.09270348 2.9189463 -6.3395567 -4.6198125 1.5127475 -0.5939919 17.89305 1.3795189 -11.685015 -1.3970679 -2.0487542 -4.9268765 4.29642 -4.174395 10.922013 5.373291 2.591022 -6.979348 -5.871935 8.662525 9.354944 1.3736708 -3.4076557 6.6626105 4.9610105 -0.8380177 7.9789343 -14.610417 -11.162731 -2.70898 0.5058942 -9.623118 -0.16100124 -5.4129434 7.93293 -1.6868656 4.684585 -5.183799 14.690466 -5.886874 -4.8142767 -4.6352305 0.17387322 2.6048918 10.159387 19.898666 -5.7365932 -8.069666 11.627366 -1.173587 -5.196259 -2.2074742 -1.6993396 -1.4559437 17.842571 1.3017454 -1.7508099 -2.162046 14.138322 8.486946 12.945904 0.69331217 17.482933 -3.7054462 5.398066 -16.78489 4.0239553 -1.2861519 9.41632 8.471216

Salubrinal is a member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). It is a member of quinolines, a member of thioureas, an aminal, an organochlorine compound and a secondary carboxamide. It derives from a trichloroacetaldehyde and a trans-cinnamamide.

-0.2412593 10.185637 -0.38924602 -7.3128967 2.055305 -8.657874 -9.383298 4.7223797 -9.517717 4.486247 14.008416 -5.8971386 4.684927 2.8284721 5.2436924 -3.3382728 3.4699867 0.92710584 -13.536773 8.342127 -10.440534 -2.776767 -1.5075531 -8.365685 -3.5747166 -0.5872556 1.59682 9.815652 -1.5272638 -8.763286 -2.987718 -2.326807 4.458396 6.385627 2.5963678 7.1879544 7.539919 4.15797 3.0836515 2.5935066 -5.4231443 -0.96067333 1.4316031 -4.8691735 -4.783616 -2.5286999 9.915546 -7.1332984 -5.565145 1.4761789 11.849641 2.604003 4.9699025 3.4259849 1.3022788 1.359455 -3.0773818 -1.868626 -6.6945543 -1.0906615 2.2839112 1.1053119 4.199277 4.5006876 -2.7474327 6.26819 -0.36705828 0.94098157 -0.42023203 1.3273547 0.31491262 6.34665 -8.320309 0.953061 -5.5700793 1.2433146 -6.0148654 5.227041 7.7194896 10.46629 0.5834448 -3.761846 2.1119664 3.262577 -2.5018969 -3.9489634 0.77522635 -1.5558052 9.602995 -0.78835815 -0.96559143 -7.932674 -0.08795185 4.983926 -1.2994192 1.3661073 -1.0237422 -0.8531357 -8.943766 1.6842874 1.611836 -0.74677384 -5.6294737 -3.5472984 1.8000036 -0.35119998 0.52726984 -4.12312 2.0603297 7.8309875 -6.146614 -8.569622 -8.590496 -4.985279 3.4478955 -3.082838 3.0069528 5.828516 -0.06738874 7.001445 3.944103 -6.9604554 -6.625963 -3.017207 11.883234 -9.298203 10.350297 7.359762 0.5572409 4.2282004 7.8612604 -2.8403409 -12.568162 8.138143 7.4185476 2.1478536 -3.6196656 -10.618588 3.9451416 4.6133204 1.1399499 0.3273877 3.7516983 5.8382306 12.221838 -12.077624 -4.1783338 6.3339443 -9.4742365 -0.0365111 10.153112 -6.855942 -12.02569 3.5849843 -0.9326253 -2.2631664 3.5340366 -1.3284891 1.2375292 -9.322536 -1.630753 -2.0430896 -9.512466 -2.9240131 5.778942 -5.4077773 16.629807 7.780518 -5.7014537 -5.6229486 -3.2763321 -0.99386054 8.293009 -2.2893956 6.434769 -7.3499775 8.743257 -2.396109 -8.97451 -1.8481233 10.835426 -0.96109706 -4.018683 -0.11630164 5.956185 3.1284635 -11.166402 3.3868465 -3.6369543 -1.897429 13.140766 -0.81962115 0.06903474 -5.549471 -5.0028934 -0.8119003 7.2573137 -3.0924406 0.9715173 -0.99568933 1.8033375 -12.65816 5.2864094 4.8069577 0.52998465 0.23937763 1.7606485 -3.2188866 9.34966 3.163196 -2.9378996 11.612 6.6781178 3.7476292 8.341325 3.8581684 -5.9689116 3.1405735 -1.3220172 0.20853269 6.2415743 -10.739075 -9.873144 -3.3829727 -8.73611 2.4621665 7.096862 -6.2760334 3.535597 -2.7008538 2.6786518 12.302176 2.3596256 -2.7757492 -2.9652295 0.8032276 -3.0588565 -0.40113345 -0.89459443 0.79583585 3.173611 -6.9325027 -3.2252212 -0.38273004 -1.5580816 -1.8063288 3.2123034 -1.334401 -9.817304 3.6972923 3.6862907 10.322536 9.9700165 -1.2756944 -7.3819 -1.1489215 7.564602 -3.8415418 1.56594 -7.239186 -0.7784346 -2.561221 -7.064123 2.621728 -6.766232 -2.062963 0.064861715 3.849347 4.2948027 3.8618526 1.547725 -3.328329 5.7659636 9.335727 13.483831 -9.245912 4.03029 9.336501 -1.4962673 -0.111165434 -10.745121 -7.9096293 -7.5672135 9.180492 5.4379826 -0.34061196 5.5936394 -3.2625892 2.9605837 -1.6660548 5.28174 2.2555454 4.113531 -5.874756 4.128887 -3.126381 1.9535519 6.954422 2.7691998 1.827881

(4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate.

6.2208586 10.162167 1.534678 -6.919382 -2.787888 -11.046791 -5.6212635 2.8116992 -10.385813 8.802198 14.134364 -9.164948 5.836055 6.309483 4.0153046 -5.520565 6.5664306 5.785308 -16.32965 6.6563005 -4.522857 -4.985729 -2.3237598 -11.2290125 -7.5564938 6.924479 6.4652286 17.119457 -7.734527 -7.5188904 -3.1819158 -5.0682273 -4.480669 6.8062797 15.36625 9.653482 -0.26689535 7.695827 0.15160483 6.186233 1.5257099 -7.6567583 -0.5583476 -0.67436314 -9.578147 3.3151822 -0.9743068 0.9402009 -3.42658 2.140673 7.8830442 6.5258803 5.565763 6.224741 1.8110167 -4.5142937 -3.0917902 2.0236554 2.641473 -6.3621755 0.9621189 -9.943504 -1.715121 11.626333 2.4571307 -1.0958273 3.1074166 1.1124318 7.0110645 -12.086449 8.237046 -0.041944932 -7.9448586 2.6497312 -1.4296597 2.4453187 -8.96213 10.151364 2.9457386 5.883613 -5.1202087 -0.721121 1.8467469 12.698265 2.355936 -2.7107823 -4.1781964 -0.41057852 11.188909 -6.3317056 4.1900115 2.9947228 8.697466 -2.1252804 -2.3923085 1.4064021 -1.2728616 -0.32529008 0.010085285 2.5694022 4.963243 0.7769373 -7.366288 -3.5638447 -6.3582106 7.4928846 -4.071318 1.1132337 5.173569 9.272127 -8.185907 -1.0605863 -13.602353 -6.0329103 -1.7068623 2.1945572 -8.815674 7.4260783 6.382258 11.478533 15.498109 0.3636364 3.3631344 2.0542579 9.782367 -21.545898 10.990761 13.675872 -6.925993 9.550248 10.498799 -6.383718 -4.8145194 2.5189676 9.005289 -7.7904143 1.5160294 1.8691285 14.480679 4.331696 -4.3378973 1.0130596 6.08185 6.962456 10.868576 -16.361534 -5.4706283 8.696296 -6.899747 -1.7336402 -1.5443029 -2.3643043 -10.905483 3.4197469 -0.022570863 1.1017293 -1.1976259 11.459982 16.291313 -1.8541689 -12.698464 8.885984 0.38410503 -6.447786 8.747297 0.44753477 5.1359625 11.558482 -3.9212003 5.47026 -0.56259483 12.053037 -2.7458458 4.190384 -3.4642742 4.100186 17.145351 5.1185637 -7.561355 -6.4659095 3.62052 2.056429 -10.364093 -1.5871229 7.5167956 5.179563 -7.6727247 -2.8093743 5.1538053 7.6884675 5.573045 13.74728 3.3577259 -5.5505714 4.009263 8.896538 9.963126 3.5494642 8.358609 1.4788886 0.7492273 2.8813906 2.7920914 -0.5003492 6.0716734 -4.754217 1.1629797 -7.473975 5.4514565 -3.695371 -2.0130355 3.5498621 6.5308275 -10.648353 4.90022 -4.209653 0.460655 -7.766213 7.681716 -4.2667656 -2.954253 10.365259 -4.810693 5.3424816 -16.41807 3.9985175 -10.098777 1.6976812 -4.3610864 7.616659 7.090301 3.0527987 0.60881925 -5.9371996 4.395243 -3.0682101 9.023364 -5.7440934 -10.180817 -11.351726 -3.8980076 -1.8406447 1.0520023 -5.3423653 0.15247105 6.6357603 -4.0873647 -1.9072286 -5.068631 9.839813 9.811431 3.6094692 -1.1425056 2.5579798 4.016888 -6.0498323 11.334994 -0.59830904 -10.350214 -4.501409 5.988021 -7.9580717 -3.2862785 -3.8358312 3.6087081 4.2786417 12.187899 -2.9411728 9.264717 -3.9866416 -6.5414386 -1.939751 0.99903035 3.0620313 0.39447862 13.818669 -0.4101439 3.46624 6.645545 -6.1440396 -9.393001 7.8909597 -5.3428817 2.4493456 9.482501 7.0516405 0.19795844 -2.9495113 10.224628 6.867852 6.6328125 2.5008984 5.7073307 -2.1336083 1.5412176 -1.4980052 0.6429908 3.0266225 5.409529 2.645121

2-hydroxyheptanoic acid is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid.

0.41908535 2.1282392 -0.27067232 -2.0019817 -0.28344837 -2.957008 -0.4205376 2.0662823 -1.9941356 1.2384106 1.8788438 -4.2142644 0.55618227 -0.66969913 -0.8542173 -1.2368094 -0.2475388 0.30514082 -4.4482775 1.1037824 -2.932513 -3.2121024 -0.08517647 -4.356396 -1.3285189 1.5230304 0.9033609 2.1346152 -2.113327 -2.7061477 0.032631695 -1.9089127 -0.08365388 2.9234314 2.0874112 2.8162994 -1.2353809 3.5023596 -0.5659018 3.598554 -1.3869237 -1.578873 -0.18401411 -1.0066609 -3.4793503 0.6135074 -0.5063115 1.1862234 -0.48897648 2.9210734 2.3415635 1.5429375 1.2175668 2.409216 1.8748544 -0.8129883 1.0026933 0.078053474 0.25386944 -1.2030729 -0.74104214 -3.99841 1.9284376 4.4995303 0.45394164 1.2057838 1.1771239 -0.5361241 0.5489326 0.058741592 0.8160969 0.5722425 -2.386125 1.0974827 -1.1044518 -0.31017655 -0.98793375 1.6378354 0.5616145 0.96384007 -2.6212568 -1.1354467 0.22752988 2.4735196 1.1252652 -1.8817571 0.6058053 1.5197928 4.244748 -0.91447353 0.82079864 0.844324 0.7509067 0.55571544 0.44754842 1.1950173 0.28971332 -0.3844757 0.103903025 1.3676784 1.8276836 1.2079593 -2.3164902 -1.6896976 -1.6988664 1.0201787 -1.4077832 1.5822549 -0.100664206 2.4752328 -1.8369411 -0.23254836 -2.5436966 -0.4719859 0.09803459 -0.78929245 -0.16714026 2.3417304 2.2468903 3.1306932 2.7450407 1.5677094 -2.555812 -0.94997245 0.64384705 -3.1985857 3.0771248 4.263873 -0.68493164 1.1270432 4.018891 -0.30454424 -2.8596025 1.9357833 3.2940319 -0.18068345 0.2829247 0.66355765 6.0754423 -0.13511513 -2.1432524 0.38303435 -0.29382324 2.4612186 4.4499927 -5.5069466 -1.6763531 2.4593983 -1.7332623 1.3012377 0.252459 -0.4430542 -3.6240575 1.4567417 -0.23471592 0.78632396 3.4708898 3.1045713 4.114743 -0.19727036 -3.79648 0.90689355 -1.4283136 -2.5326545 1.6653479 -0.6921929 3.9756591 2.237786 -2.2008069 1.5567678 0.8129195 4.332327 0.33808973 0.5375915 -1.1594052 -0.26639384 5.6898685 3.524684 -4.0986032 -5.190271 1.1016419 -0.63610697 -3.3612843 1.3746388 3.1551185 1.5847373 -1.3863205 0.031320035 2.1509433 2.718511 1.7125846 4.4452434 0.024012744 -1.1340201 0.024284892 0.61991763 1.0581138 1.9789289 0.928335 -0.35197225 -2.0264184 0.20909381 0.99647146 1.5321969 0.05327056 -1.5929409 0.54439026 0.26789567 1.2831768 1.5346578 0.083465144 -0.28536156 1.0668573 -1.8268329 1.1106672 0.22678299 -3.20558 -1.3327451 3.0562642 -1.468175 -1.5777086 2.243967 -1.9216696 2.4686117 -5.8865256 0.40838987 -2.3117821 1.480629 -2.3539233 2.2220786 0.650838 1.3511034 -1.7261877 -1.4961698 0.9443019 -0.21852404 2.7272758 -0.11585792 -2.0884824 -0.56974137 -0.6500145 -0.06689693 1.0762192 0.008335024 1.8472555 -0.32869756 0.17618501 -1.0528879 -2.1951923 1.3655046 2.7156541 0.60358834 -1.0141354 1.843279 -0.236292 -1.1018044 2.4251451 -2.01878 -1.2712406 -0.32020026 0.7066887 -2.2075303 -0.90991473 -1.568998 1.1155936 0.7861225 1.6598341 -1.5855236 3.0118644 -1.7294028 -0.24115661 -1.2466722 0.13390195 1.3316069 1.9260947 2.4043427 -1.4407893 -1.1122401 1.4158366 -1.090123 -2.4468193 -0.003916532 -0.10826759 0.4771996 3.7452006 0.3774203 0.37111694 -0.55038774 2.4179492 1.584581 3.5951607 -0.24954775 3.1427708 -1.8990545 -0.2083783 -3.8400457 0.66860497 -0.43965137 2.2079625 1.7231112

9-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-octadecenoyloxy]octadecanoate.

3.6435432 6.3137445 2.513397 -12.08447 2.333659 -7.7296863 -4.5894337 9.242527 -9.730272 5.9482102 8.981709 -14.168924 3.107748 -4.9524083 -2.8813338 -7.5858912 -0.7499963 9.522124 -14.109692 -0.92631054 -7.733817 -4.9636803 1.4004676 -21.17379 -3.7039266 11.920625 1.0877429 14.767369 -10.079024 -9.602663 0.9524729 -8.046109 -1.5227913 10.128074 11.848197 10.028697 -7.7807717 21.833466 -2.9567044 12.736209 -3.733896 -14.58428 -1.0080975 -4.47445 -17.65834 0.44562006 -4.3844986 5.6677237 -1.8132445 10.518592 11.174581 6.4910817 9.429487 9.802567 7.172553 -11.88491 2.2935631 -2.747301 1.1500359 -5.2198076 -2.9963617 -17.941652 1.6569614 20.94811 9.164303 1.9030865 -0.7507241 -2.3367476 7.022287 -4.379141 0.7237412 -2.0768719 -8.18724 9.631344 -3.8288045 0.80739677 -2.0205119 10.153827 3.1947494 2.5440977 -11.076345 -2.7432153 0.8981567 12.094182 3.7548952 -0.9284426 4.672264 5.03618 19.211807 -10.438814 4.52524 10.62217 10.307221 -1.9097528 0.8428035 -2.179598 2.2890108 -0.98719555 8.504191 11.027519 8.280735 7.3313947 -8.87668 -1.990024 -14.91186 9.443234 1.9767601 1.766518 5.6535044 15.436252 -7.705313 8.739184 -14.393252 -3.3194237 0.36922503 -0.6822623 -2.9456282 7.360184 9.989517 15.629039 18.908401 5.907061 -8.490453 -1.1400808 6.4298997 -24.326286 12.1798315 18.69631 0.68022466 10.518489 19.33049 -11.6196375 -7.013323 6.696128 11.4771 -5.0314193 6.810904 5.3231993 22.673595 -0.012829378 -11.222265 1.9402391 0.9595133 8.353414 16.964693 -25.323755 -8.434919 16.623283 -13.5931015 2.477162 3.608844 -0.95393634 -12.56531 5.077871 -7.7463813 5.3124046 9.479653 16.82587 24.386461 -1.5263488 -17.883434 4.4492397 -8.498342 -12.327894 11.763425 0.9454288 9.540978 15.738437 -8.415614 11.949097 6.7207193 14.017796 -2.820913 3.1769257 -4.125991 -1.273022 22.324059 8.341023 -20.256456 -20.969147 3.305797 1.8752826 -8.034154 3.0125327 12.435005 8.250696 -5.0528235 1.121999 9.012545 14.936046 4.0608883 21.868513 -4.1646366 -1.8430048 -1.0047739 2.6673594 3.697283 11.404257 8.894505 2.8668008 -11.362496 -0.60463214 5.631258 5.93946 2.8618264 -12.545529 2.2050476 0.07284081 1.4712923 1.889426 -7.7077193 -0.06770037 8.686305 -16.184189 2.153105 -3.0805597 -11.097549 -4.7187424 15.185148 -6.0257974 -6.2271748 11.476623 -9.9575 8.714407 -30.351383 4.87033 -9.021052 1.4516962 -11.271045 11.815627 1.781863 3.1993508 -9.326769 -9.0233965 2.5386925 1.7303474 19.57285 -0.2456532 -7.9264097 0.6217889 -2.5080771 -4.3651285 4.748725 -3.4334543 4.320061 4.6412435 3.880637 -3.938562 -7.9376 12.826495 11.246777 -2.1620333 -3.1773484 3.358378 2.937875 -4.9525156 12.0870905 -11.2668085 -11.299482 -7.4373274 3.369243 -10.030413 -1.5799289 -6.5730443 9.220153 0.98826396 1.9953513 -10.54531 12.759093 -5.6849155 -9.058141 -6.737947 3.3893259 5.1989484 0.99153304 18.444424 -6.8574243 -6.1233044 11.17047 -7.9349875 -10.323278 0.16318499 -4.2682314 -3.9755492 13.519609 7.8382554 2.5414307 -3.9857845 10.773397 9.143298 13.859083 4.200791 9.722477 -1.0579631 5.5669103 -12.433672 9.787234 -0.43879646 6.5613337 8.916264

(9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA.

9.766691 22.695284 7.178343 -11.0077915 4.8942876 -24.424105 -7.521676 17.580187 0.06273705 17.810167 22.3693 -15.3904 0.8292786 8.261959 6.019771 -12.18958 8.604334 2.2257438 -34.624638 12.244328 -21.880692 -17.455221 -18.873198 -21.216513 -19.433186 10.095926 5.151864 22.488834 -11.030352 -17.070871 -1.3556695 -5.434787 0.073052034 17.217264 25.355503 11.087355 3.1346078 24.980694 -1.1481961 8.265263 -12.5068445 -7.390889 -4.0594544 -7.973168 -20.802584 1.8750521 7.426646 0.24692215 -6.42549 9.620716 26.691301 1.1992499 18.103481 13.86265 19.855179 -8.259885 1.972447 -0.65081704 -8.468947 -13.183862 5.9823246 -16.4408 7.1974516 20.39176 0.073212415 -0.16994628 8.14032 0.36834866 8.802487 -3.693996 3.0225272 5.9003115 -20.464346 8.877537 -2.763547 4.000328 -20.16194 11.768881 8.769579 7.6465373 -11.238076 -10.596373 0.0973204 12.932537 3.8821874 -2.3666139 11.517407 8.763438 21.072342 -12.643222 -3.6341066 3.0843875 10.847063 1.8755436 -8.835265 -1.2121046 14.630998 -2.326371 6.956351 6.8344774 12.493851 9.773798 -13.4505005 -1.8541801 -8.79088 0.36866254 1.3468674 -2.144217 11.517251 24.972038 -20.2272 -3.3509507 -17.90119 -4.2931623 13.39946 1.0428514 -7.418419 2.378417 17.747051 17.931574 26.536621 -2.2080653 -23.332952 -0.4933559 16.11936 -32.76819 31.059324 21.277002 -4.052373 24.60738 17.5185 -6.473796 -19.223606 18.942465 27.816473 -1.0637121 10.298854 -0.48869324 32.10405 16.316332 -3.0370815 -6.065563 6.2797537 18.89809 31.279541 -29.948015 -6.665369 32.049015 -27.220745 2.6867163 13.990777 0.74445206 -27.246794 3.2406795 -6.102027 5.702867 16.77201 26.050955 30.447443 -11.51872 -18.434519 6.389386 -20.864359 -13.873626 14.008422 -10.21202 26.274395 17.364998 -19.159424 2.9739122 6.995945 14.843338 9.222458 -6.9465747 1.6231486 -6.1507764 30.045177 10.198342 -3.2261872 -8.724952 2.5970087 1.0300874 -8.073554 -3.1092548 16.68634 1.4617199 -6.267907 -4.2407246 6.3202505 3.770797 16.270937 18.927826 1.4993731 -3.8614616 -7.0748434 7.9063945 5.809834 -0.52216464 1.4416759 0.11437092 -11.0394 -10.314003 13.240358 17.207445 3.7448618 -0.73566294 3.1966808 -5.806419 14.040459 11.744008 -0.4439605 4.946046 3.7230017 -2.6981018 1.2230436 7.452503 -4.152193 2.7270112 17.312088 -2.4880042 -4.399722 -1.4743849 -12.032774 9.649996 -26.77291 -7.058794 -8.006473 -1.6166662 -2.4170694 1.461138 0.115477584 12.882224 -5.387888 -10.307142 3.64468 1.9805975 24.652758 -6.0968604 -5.6173863 -7.215799 6.84382 -1.4532303 0.90862274 -9.581553 12.393051 2.1144042 2.6025925 -6.5806084 -5.4494042 6.524766 17.96655 8.4799595 5.6755767 0.3971284 0.6018453 4.9539104 10.378304 -22.272755 -9.943985 -7.904347 1.4949975 -10.372484 -4.6448483 -7.2233596 7.542945 -3.1701138 9.134981 0.9028345 14.715622 -7.185664 -4.882653 5.172507 14.316983 1.2241529 20.067171 11.544177 -0.72745335 -11.107168 5.546743 -0.45195413 -3.0088272 -5.009496 -12.611742 0.7631335 17.354786 -4.9359303 -0.41686642 -10.787622 11.76045 -0.08604445 19.5159 2.0738044 17.841757 -4.9510026 7.0601964 -16.54411 -0.5618355 9.457332 6.3078027 9.516503

QPYMe2 fluorescent dye is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome.

-1.1663545 8.326615 -6.3647485 -3.5649197 7.2756133 -5.612277 -9.69195 5.0847945 -8.883611 5.5130477 8.684901 -9.590437 -0.018040359 19.33627 9.4392805 -6.6767015 2.0695677 -0.6285456 -10.362753 6.979226 -4.0312715 -2.1721492 -3.6548953 -4.521425 1.7321166 4.0513744 -4.926413 5.8607697 -1.0092384 -12.614255 -1.9287868 -0.11647589 3.9010777 3.229539 2.0765216 4.3462214 1.4413466 3.5888574 1.7323941 -3.839887 -2.2936766 5.2013597 4.3931437 -3.310308 -2.5128088 0.40807307 12.626345 -9.653805 0.040747166 -2.9410372 8.989701 -4.8311653 6.2799983 3.0896072 -1.2909825 0.41220683 -7.740483 -7.729316 -7.542326 -0.10065663 1.6133391 -1.1357763 -2.5619597 1.4886222 -4.8996873 6.556462 -6.471825 -3.1224463 -7.634427 2.5247066 0.8604153 1.551372 -3.5368652 -2.1236763 -4.154222 0.2739544 -9.81447 7.2977457 7.753278 8.46546 5.8295283 -4.578203 2.4483817 0.24802491 -3.1372447 2.5960016 2.4536922 -3.5002027 9.361269 -4.480816 -5.747253 -12.79435 2.5395174 -2.6301198 3.0082445 2.0606637 -0.9018683 0.10106492 -7.660489 1.7790489 -4.6172056 -8.924786 -4.3322754 -0.23360494 3.6852043 3.0073345 1.8677096 -7.7600513 1.9939301 7.2128234 -4.8249645 -1.5863705 -9.9981785 -8.756424 10.207352 -1.0363506 7.9525347 2.0872264 0.4808812 11.703169 7.6231666 -7.406271 -3.0774543 3.5213883 11.078416 -14.574833 10.184304 8.181188 1.3701038 3.8059218 7.53009 0.34629807 -11.063182 2.1200128 13.13398 7.918949 -2.826481 -9.665365 2.538066 7.561395 -3.289653 5.6663656 5.69917 1.8767949 15.06604 -6.4559917 -2.4217274 1.5109982 -7.418168 2.6975298 15.922794 -9.005358 -18.368515 2.4418564 -6.2337565 -1.9310898 0.7210407 -0.6339675 5.560287 -14.446041 1.8982425 0.8399514 -7.378247 -1.3414961 10.368451 -4.054749 15.621068 5.4899607 -0.58532125 1.4182535 3.917942 -1.6697315 10.169677 2.3115344 6.5950894 -3.1212833 6.24996 -1.4074223 -8.024427 1.3783654 9.23997 -0.57605183 -9.041487 -9.818844 5.915373 -3.9727364 -15.43815 5.5145507 -5.3429756 -2.4405255 18.833315 -3.1620936 -1.0800604 -0.112654775 -4.6972747 -5.8205953 2.4284546 -0.3048586 -0.1314031 -0.43173662 9.067225 -15.755627 0.53282756 -0.6312605 3.647498 5.6158834 0.3488598 -5.891774 10.476782 0.88989407 -3.2649064 13.612422 6.5511756 5.290042 7.8975687 5.416207 -1.3627998 8.833426 -1.3494573 -6.3699846 5.300825 -15.243834 -9.330668 -7.8244543 -5.8584003 0.31041014 6.52588 -6.9713163 6.8272448 -5.8860993 5.094948 10.424126 5.2095814 -3.4812434 -4.580593 -3.2637773 -7.2782373 -0.5828198 -1.5988417 -1.1949126 0.67860496 -14.306467 -10.706084 0.274563 -3.6035774 -1.7968051 10.576931 -0.46854115 -7.077881 1.9237226 0.7364561 11.553242 12.171815 0.9963846 -0.17783456 1.8109522 5.654521 -2.7612977 -2.5749702 -14.788602 -1.3287027 -2.979992 -13.396322 5.3596244 -8.344172 0.77620035 -3.198731 4.3270006 -0.3813774 6.6159434 2.180334 -0.98243624 5.318348 15.529514 10.444922 -4.9303093 5.688202 10.914088 0.5759631 -1.7984831 -5.979434 -8.952947 -4.8759546 11.044497 3.2468996 -2.5724397 7.473267 -2.4982433 3.400018 3.271529 1.5439342 3.355301 9.194791 -4.0135894 7.3895736 -7.5337744 0.18508512 5.6730947 4.4756527 3.5535772

D-tryptophanyl radical cation is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation.

-1.3253626 3.8874838 -2.6034672 -1.6993268 -1.2986442 -3.541326 -1.8920536 2.2079148 -3.3147967 1.1523535 2.8989372 -4.512979 2.0064378 2.2647038 1.6232183 -2.6627889 -0.31336665 0.18775663 -6.6284423 3.912581 -4.5224247 -2.1602628 -1.8943399 -3.7360115 -0.8975535 1.0720917 -1.5810775 2.2745395 -1.483214 -4.7231183 -1.6389006 -1.112681 2.7386432 2.334607 1.0659949 2.0734031 0.5945272 1.3189962 2.2368348 1.949049 -2.2395678 0.04436884 1.1945242 -2.4314058 -3.2616005 -0.89361066 3.419941 -1.5946779 -2.6960974 1.9802681 4.205985 0.21103361 0.53991544 2.4181576 0.20542887 0.49359778 -1.5545181 -2.9281502 -2.3757787 -0.6585909 -1.5446029 -0.98981273 1.1997908 2.788521 -2.8938584 4.106824 0.30776882 1.0232236 -1.438843 2.179666 0.6492729 3.6509442 -2.331153 -0.9255301 -1.754287 -0.47182924 -1.96882 3.3630006 1.8850957 5.687932 -1.195431 -1.8644333 1.3334132 2.1486444 -0.007082522 -1.6464119 1.064048 -1.0477396 4.1741376 -0.72617954 -0.5835334 -3.7635138 -0.7547193 0.5979097 0.12163147 1.4372082 0.5628067 -1.2775679 -4.7503214 0.11081018 0.38544858 -1.336596 -2.7832015 -2.2314484 1.9089643 -0.99702865 1.1151788 -1.3617098 -0.34258822 0.56045175 -0.38024706 -2.480643 -3.2000358 -0.85278106 1.4528811 -0.75787956 3.2880883 0.3766522 1.8571022 3.7407646 -0.7135228 -0.40080562 -4.20701 -0.061603993 3.0851893 -3.103287 3.1449556 4.1854386 0.6314361 -1.1201054 5.538023 -0.04348117 -4.3405404 0.9809884 4.5751114 1.2500848 -1.7962444 -2.5287352 3.30451 1.0021455 -1.2905121 1.7987559 0.5834172 3.4607239 7.016082 -4.872241 -2.495642 1.7535433 -2.9847429 1.5793854 5.3441625 -3.7010906 -7.2795362 1.6773094 -1.5877862 1.0582498 3.9773054 1.8729241 -0.057038482 -3.8342936 -0.65795887 0.2687982 -2.1516824 -1.7389423 2.579203 -4.081502 7.724725 2.6100452 -1.2173252 -0.66008294 -1.7731426 -0.5429829 2.667611 -0.30722886 1.6108204 -2.663069 5.504482 0.35333017 -4.202951 -3.3168013 5.095834 -1.2928653 -4.427126 -1.4732382 3.2484775 1.9090881 -5.7466655 2.0551033 0.71562505 0.8124945 5.4141936 2.0814092 0.78865397 -3.031246 -2.8845823 -0.78343207 1.9326493 0.2777327 0.95100796 -1.8505006 -0.836176 -5.232937 1.5789379 1.3328087 0.29114515 0.12465216 1.1772206 -2.113215 3.7947044 2.1721005 0.4158522 5.372691 1.733695 1.2513906 4.4632206 0.9128086 -3.598276 2.5884469 2.4032423 -0.21808523 1.3949883 -4.2935696 -2.9642813 0.12004368 -7.367431 0.91155386 1.4861077 -1.735548 -0.5010381 0.25964925 1.1764239 6.984047 0.9799156 -2.5982633 0.2664492 -0.111060664 -0.7239064 0.59115875 1.2830424 -0.7100737 0.15422222 -3.9036503 -2.3645449 0.6519171 -1.4703745 -3.6478055 1.6088747 -1.5509409 -4.3684654 0.79477483 2.0075858 3.7660577 2.4360986 1.2900205 -1.9677645 0.73530203 3.2407472 -3.508334 0.5966951 -3.0475922 -1.2624214 -2.3659503 -3.4228895 1.6197858 -2.1122878 -1.0104154 1.2241263 0.19234371 2.1387787 1.2412047 -1.2074192 0.31550008 1.1128567 5.0618005 6.0355773 -3.470355 1.904366 3.2098558 -0.43059683 -2.38821 -4.169472 -4.8697624 -2.444035 4.603121 4.7776313 -2.7000973 1.2584141 1.209397 2.9815853 -0.17071417 3.2892346 -0.31466562 3.2763395 -3.1302958 0.8540981 -2.2838776 1.7305278 0.5408431 0.9316827 1.9122233

4-methyl-2-pyrroline-5-carboxylic acid is a pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is a monocarboxylic acid and a pyrroline.

-1.0632471 1.2159139 -1.6493778 0.602879 -1.6261674 -3.4242797 -0.85089606 0.035144627 0.3597179 1.956953 -1.2094376 -0.47854677 -0.21357791 1.1724393 1.4233027 -0.0905392 0.95214653 0.022710532 -3.5443037 2.3234131 -2.5801399 -3.125841 -1.1374389 -1.3059005 -1.0307598 0.85577345 -0.8808306 1.4983827 -1.0433941 -1.9017601 -0.7295547 -0.55657506 0.9811452 2.8476863 2.5747867 1.2092015 -0.86522186 1.3285508 -0.038887054 1.0569876 -0.9788182 1.9018763 1.2219619 -1.098043 -0.7594527 -1.7120645 0.5250991 -0.031861782 -0.073854595 2.1395433 2.0376608 -0.9475576 2.1545231 0.7522346 1.548918 0.9563103 -0.7800599 -0.009995922 -0.9151193 -0.42586976 0.9985608 -1.1012292 0.10900692 2.6198483 -2.1899834 0.38737416 0.6273437 2.5218692 0.5246844 -0.6752462 0.386079 3.2547417 -3.3118153 -1.3193307 -0.21163797 -2.200313 -1.9824771 1.5602247 0.6339496 2.7641754 -1.3751585 -0.8111053 0.7953688 2.1348593 1.5739374 -2.019781 0.5415543 -0.47703704 2.0137339 -0.66050214 -0.8923895 -0.15218252 0.042450935 1.614252 -0.9720558 1.0924554 -0.2801667 -0.14964214 -0.8542551 -1.5678906 0.742725 -2.02037 -2.2145991 -0.61332214 2.7111797 -0.22478542 -0.3035142 -1.6813719 -1.2229589 1.5658984 -0.64562666 -0.9700861 -1.3564758 -0.5283427 1.7417625 -1.5949314 1.3425739 1.1649024 1.511781 1.0371385 0.5313108 -0.078525364 -1.848813 -0.7809005 2.5373895 -3.1872268 4.8596253 1.1802683 -1.4708428 1.7506477 2.456991 0.54210806 -3.067928 2.392128 4.3775353 0.8266766 0.59900147 0.5930586 3.050318 2.5502946 -0.47806048 -0.69020784 -0.46082115 1.5253439 3.502575 -1.7991316 -1.6195585 2.2926648 -1.9922336 1.0512164 0.91498375 -0.96076566 -3.678767 0.6068147 -0.0023259379 -0.29207546 3.944981 1.1106292 1.9840689 -2.2674835 -2.9499512 0.5460475 -1.7238696 0.052458495 0.5161282 -1.9270341 4.8030376 2.7639854 -3.0227873 -0.5301433 0.3696903 1.9306327 1.0976839 0.63758117 0.08750397 -1.2120153 1.3879931 2.4585285 -0.33616275 0.092792965 0.4037776 -0.0018198937 -2.542222 -0.77423775 1.5525769 -1.6916952 -2.9459548 0.96201193 0.84917265 0.20684054 3.3471322 1.5978527 0.70918393 -0.14955091 -0.22255032 0.01010482 2.6520722 0.43857387 0.49029836 0.6957598 -0.22002466 -1.9311221 1.7215377 3.336765 -0.27941334 0.5305207 1.1220686 -0.8420176 0.67268443 1.543913 0.8621196 1.2152785 0.8157098 -1.083171 2.4027653 1.0049154 -1.1263113 -0.2252231 0.20423621 -1.3494529 0.6249581 -2.1324146 -0.9796669 0.41610315 -2.8221743 -1.7852373 -1.6274251 0.33351785 -0.48002318 0.20924154 0.9754457 1.9046644 0.45917743 -0.776093 -0.116833664 0.19159907 1.5029737 0.1023839 -1.5999475 -1.4328244 -0.44287935 -1.4400641 -1.7545269 0.7898921 -0.5587041 -1.9497746 0.6912122 -0.58444685 -1.9891561 -2.4262207 2.5220323 0.7975425 -1.1815867 1.6578285 1.1883668 1.3969219 2.2476203 -2.3357582 -0.036390282 -0.10110007 -2.3031979 -0.40864506 -2.433362 -0.48156703 -2.2637377 -0.65670353 1.2586129 -0.9190666 1.5785306 0.46274903 -0.22819743 -0.07173309 -0.04021123 0.7214371 1.1679422 -1.060396 0.08513495 0.0014278628 -0.25613913 -0.4513003 -2.3320217 -0.29122627 0.5892212 1.3237242 1.1789037 -2.3081264 -1.4679933 0.7074585 1.6835244 0.5049427 0.9689905 -2.557083 2.9168286 -1.2253054 -0.92791855 -3.095782 0.867531 -1.6993597 0.46854067 1.445723

6-hydroxy-FAD(3-) is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD.

4.886798 24.95184 -0.73789734 -5.702869 1.6489496 -22.81202 -12.047005 15.769812 11.219985 7.328891 16.164627 -23.058851 -5.6054964 27.21957 6.8515234 -6.4138985 4.599655 -1.5865139 -36.48619 11.298646 -18.63539 -15.6766615 -16.88148 -10.200013 -15.073565 2.768437 -3.045961 15.266938 -3.7464228 -17.76426 3.033229 0.2594484 4.328098 12.721538 19.320473 8.417207 1.6667359 12.719048 -0.46972996 -4.61591 -8.986871 2.0224206 -4.1899047 -11.958877 -10.989502 2.6670494 10.704964 1.0662704 1.6443404 8.276325 20.144693 -4.6130853 9.495305 12.664391 11.296433 -6.395104 0.042848654 -7.444985 -12.027433 -8.138423 0.23075342 -9.005897 6.554513 7.121708 -7.8802633 -1.4878079 5.551233 6.4160824 -0.24602711 3.2386918 3.8379562 3.2791688 -15.602183 -0.5573961 -5.6927123 1.0697263 -15.67073 15.312164 12.042021 11.21952 -4.281665 -13.761502 4.753461 7.8778296 -2.3109837 -1.5902004 14.478271 7.7382183 16.12623 -13.77301 -6.7515674 -8.1262045 4.0756726 -3.8411677 -4.729202 6.935407 9.588385 0.24447858 -1.13305 2.351323 4.2012744 -3.3876374 -17.906494 -2.6295805 6.924627 -5.843915 5.098133 1.3107446 3.3750398 12.481177 -12.609316 -4.8050323 -8.624978 -7.229686 23.059696 -4.3215294 -0.6519923 1.0557373 17.81703 14.262454 18.360142 -1.2573152 -30.466438 -2.429689 14.702128 -17.81182 29.830702 14.679427 -3.8325748 14.907314 10.17482 4.8220897 -22.216007 12.79484 32.358192 4.1057963 8.406997 -2.8060102 23.53377 19.79338 -1.3199214 -8.047379 -0.961802 15.294194 26.121586 -13.986684 -5.5962796 23.865656 -19.62522 0.3098543 16.94204 1.7152754 -35.21756 0.39995843 -3.6363149 1.9331789 20.621666 16.246014 14.163497 -13.202275 -6.9710307 0.3052752 -22.89709 -9.343552 10.65055 -15.574445 31.368952 8.31827 -7.2950377 -0.1601969 4.7809663 3.4202297 17.29737 -12.6924515 0.76091915 -4.0382404 16.573946 6.1003094 6.9418445 1.5578794 -2.5253518 -1.5758195 -6.3489637 -5.7302046 11.681704 -6.12422 -2.5269172 2.521824 2.9495816 -4.6859694 18.589293 7.5193796 -1.3008759 -3.4010599 -8.622008 2.0639808 -3.3952417 -9.321325 -5.22705 -4.4142876 -0.27721876 -9.350442 8.840638 14.125982 6.578073 7.9979343 0.13798997 -10.051953 15.48746 10.026742 5.4316053 8.538632 1.9202579 15.60517 -0.024252757 11.184903 3.4887419 12.811514 5.6904864 -5.94611 -2.410747 -25.431576 -9.935682 2.336878 -15.960664 -11.5846405 3.7508273 -11.4685335 4.292157 -8.550214 -1.4973016 15.160632 1.0937817 -3.8488083 0.018281154 -3.4327512 11.953691 -0.6809694 0.91217875 -5.327767 4.532378 -14.599561 -8.699511 -5.0509634 13.008461 -0.5442031 4.9282823 -2.062149 -1.998726 -0.6741978 11.006489 8.730951 10.508807 3.3472497 -2.5182974 7.2368665 1.3962182 -18.88042 -4.7576375 -7.359848 -0.37824872 -7.6233053 -5.008857 7.151958 -3.205333 -0.32190195 0.8677331 1.5768148 2.933473 0.23216727 5.895298 5.8511515 4.602737 1.1352329 26.877869 5.4094872 8.345875 -9.267794 0.81350845 2.5285928 0.835694 -11.186179 -5.7260976 4.8136744 13.652915 -12.043389 -2.4861739 -5.982978 8.908658 -4.1624956 7.150537 0.44846967 18.694736 -15.24192 3.3590991 -13.7364025 -6.2829504 6.303874 1.0206599 6.6106067

Pyridinium-3,5-biscarboxylate mononucleotide(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of a pyridinium-3,5-biscarboxylic acid mononucleotide.

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Moxifloxacin hydrochloride is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+).

3.0502012 5.690654 -5.6436644 -0.75957024 -1.9115063 -4.9406185 -9.647507 1.9740973 0.6566565 0.76143646 5.1860895 -8.892326 -4.6223755 14.076832 -0.33670712 2.3292758 11.188533 1.6322644 -10.90392 10.346452 -7.125058 -2.1638806 -4.8379464 -7.142383 -4.0849433 -1.0208952 -0.21837386 10.038935 -1.8065351 -2.1378598 3.2763314 1.8881088 4.7806816 7.797931 5.898262 1.1649952 3.5867512 3.434562 -1.6961977 -2.9568145 -3.6546924 4.2838936 3.2322798 -2.9297256 -0.44922873 -1.787344 5.5481944 -5.1760893 1.6458983 1.7599299 5.6856966 -2.2425094 2.2866108 2.9153004 -2.6733682 1.8256297 -1.1730694 -2.3339741 -6.2410383 -3.3014338 2.2952764 -2.6345973 -0.95716846 7.16916 -2.9064164 -1.1185683 0.26560193 5.3207593 1.3416958 1.2117926 -0.3809442 2.766063 -2.7115638 -2.6448376 -0.49699527 -5.30838 -3.363806 12.329464 12.477847 8.325571 -3.1662288 -7.352967 -0.018074408 8.074215 3.6426682 -6.49136 2.1118348 -1.3869706 15.250245 -7.7135878 -2.4932356 -5.293649 -1.1854749 1.4589959 -3.5080514 6.0841107 -2.2907948 -3.9466982 -4.395784 1.8626447 0.8629492 -9.177628 -9.561739 -1.9902183 8.047693 2.4072154 -0.6651564 -3.915391 -4.99746 7.646334 -2.3106043 -0.056272283 -0.19300523 -0.030003205 10.664826 -9.321327 0.2837196 2.7683141 6.6253266 7.459569 3.7966778 -1.6237605 -8.028062 -1.6425718 8.226144 -8.304586 13.209003 5.6174912 -2.603351 6.757362 6.584322 0.71195644 -15.7962675 8.046799 16.222494 3.6125596 5.1211743 -0.104438245 4.9409394 10.4877405 -2.6446323 -2.6862597 0.7246803 6.8842916 7.3668885 -4.886869 -6.338263 9.621198 -4.8153543 2.5918837 3.622269 -0.8902191 -9.435891 1.5563116 -2.232812 -0.9830601 10.004444 3.202913 4.123529 -7.167973 -7.7371697 -3.0774925 -11.895838 -2.6312625 0.1585816 -10.849291 14.2704935 4.931192 -3.7399821 -4.824295 -3.2284596 -1.5850567 10.861149 -3.5042632 3.3879151 -2.0054657 0.89835656 5.8835645 -3.0545738 4.6281896 5.958413 0.2123971 -4.1708612 -2.128567 8.221375 -4.766516 -3.1179492 2.019834 0.99832 2.6312518 10.386338 -0.08575991 2.9528224 -3.5773137 -5.5359626 1.1457466 1.1750672 -3.718113 -1.031515 2.216783 5.3150935 -3.6355505 1.4900404 3.5247595 1.2945791 5.6099377 2.2559204 -3.2957475 2.880341 6.1507897 0.68082106 4.280252 0.98521596 3.5066178 8.86342 3.4107003 -0.022491224 -2.4113853 -6.507091 -1.6532962 6.23853 -9.698613 -7.076561 -5.237697 -6.8746715 -4.8738427 1.8399811 -4.1366186 0.031202044 -1.4119468 -1.5297837 5.517518 2.4104342 -1.2159063 -1.2057593 3.2422817 0.21212444 4.4852886 1.3230438 -1.8309275 0.6637286 -11.5765915 -8.625659 3.0971594 -2.640462 -2.7218144 6.3486915 4.9586563 -6.6205864 -0.7042982 6.868203 6.1495748 7.6456785 1.0569894 -7.143764 3.5028617 6.4962635 -11.745171 3.2743077 -6.1699257 -6.272326 -1.767025 -7.4498177 3.2619483 -11.335382 -3.6990952 -1.6198056 -1.5086097 3.4510083 5.16989 3.544637 -2.0762072 -0.02190002 8.412713 12.884235 -5.602389 0.016447544 -2.3375 -5.593981 -5.4035406 -11.007072 -6.1118007 -6.793499 3.9610167 2.6227188 -8.107243 -2.2410843 -2.6255941 4.532126 0.22735092 1.6246412 -4.1334763 14.1177025 -4.9471817 0.89132667 -10.720406 1.2624874 -1.3889916 0.50333667 7.4162674

Gamma-caprolactone is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite.

1.9297211 1.856094 -1.543133 0.24028766 -0.79699457 -0.3605103 -1.6628549 0.39078295 -0.14067477 1.3381617 1.4506177 -1.7578945 -0.30865422 2.8520494 -0.5897248 -0.9416901 2.416332 0.45227766 -2.5803258 1.4992737 -1.5729731 -2.1694849 -2.382528 -0.14162809 -1.8559773 0.59388405 -0.23622549 3.5015974 0.21818179 -1.4436187 1.4012077 -1.1295401 0.10471746 2.0345888 3.1892688 -0.018591907 0.2660593 0.7955272 -0.9834105 -0.49273795 -1.6163303 0.9636457 2.1108904 -0.6277925 -0.52000654 -1.7300367 0.8097118 -0.60301757 0.63366205 1.5899183 1.6198144 -0.001423806 1.4072158 0.99891794 -0.12434851 0.96528554 -0.17783093 -0.4091448 -0.48868185 0.29104275 0.78888047 -1.6068283 -0.6799161 2.5368829 0.39239147 -0.22036606 1.5586594 1.361706 0.9031256 -0.35202566 -0.7614762 -1.2166005 -0.08644827 -0.5657272 2.380514 -1.3232274 -0.5630371 4.1608543 1.5531666 1.0893648 -0.9028805 -0.6631722 1.2004343 2.2668726 0.98905677 -1.861206 0.72375375 -1.681894 4.364742 -3.0609946 1.0734367 0.6493004 -0.7037862 -0.30019978 -1.1689011 1.6875259 -0.7176767 0.5455223 0.89122844 -0.37637186 -0.31026834 -2.6342235 -2.6505883 0.35737136 1.4542016 1.5152113 -0.85059935 -1.3072345 -1.2897831 1.8027327 -1.5458508 -0.20981923 -0.24305075 -0.4380635 2.550551 -0.95454645 -0.14447506 0.088683754 2.340703 2.0073879 1.109437 0.73979133 -1.8208606 -0.69096977 2.5790813 -3.9707036 3.57173 1.3531433 -0.37825653 3.400275 2.1789846 0.42855716 -3.272824 1.7517271 4.304065 0.961661 2.3743625 2.2842367 1.8079424 2.750835 -0.43044895 -0.8277103 -0.69497716 1.6770108 0.68003285 -0.81969595 -1.2158676 2.4630485 -1.5504537 -0.3530521 -0.21764156 -0.1475948 -3.5712755 0.6573567 -0.3944226 -1.3212483 2.7126982 1.047813 1.6125325 -1.8890444 -2.6205008 0.4129627 -2.8812492 -1.9259747 -0.0494895 -0.6922931 3.4413586 1.8907344 -1.7076236 -0.97100675 -0.18971363 1.87661 1.318123 0.49372834 -1.6865239 -0.22998787 -0.13525024 2.2913203 -0.11745212 1.2155218 -0.5039065 1.2659785 -2.4979298 -0.1848398 1.4767418 -0.531446 0.39396265 0.3802895 0.9800593 0.81757843 0.3648842 1.7642893 0.56347996 0.3160745 -0.055689186 0.32219994 1.1530106 -0.06796503 0.3320074 1.3990877 0.78226954 -1.57298 0.5926205 2.8961883 0.72543573 1.0825853 0.16552842 -1.2908645 -0.21436459 0.8056252 0.58072686 -0.77376354 1.0903032 -1.8771266 0.41175848 0.8613113 0.5813638 -2.3297253 -1.4827448 -0.26907766 1.3093494 -2.215338 -1.4152337 0.78268623 -1.6805391 -1.6525779 -1.082271 -0.5986851 -0.70683897 -0.057093635 0.7159641 -1.3081874 2.339176 -0.006068278 0.1699828 0.18483515 2.130796 0.4841347 -0.31164664 -1.9485118 -1.3211051 -3.029376 -2.0541852 0.5690081 0.08719814 -0.4745665 1.4099734 0.5056702 -1.3037364 -1.4845996 2.6122916 1.6814777 -0.028819531 1.20258 -0.064814314 0.97892654 2.120656 -1.8183371 -1.3278399 -1.0571243 -1.0892155 0.1509012 -1.8642223 -0.30031836 -2.040973 -0.7952148 -0.19572295 -1.242863 2.4661012 1.6743479 0.11398472 -1.5994233 -0.15846664 0.63573164 1.6519072 -0.3541749 0.17021908 -0.6207553 -0.24374992 -1.4034429 -3.540275 -1.1420047 -0.15195562 2.15353 1.6836482 -1.9228005 -2.4677238 -1.0688326 3.0204952 1.0820153 0.07766909 -0.578637 4.172874 -0.7409127 0.18588324 -3.986895 1.1118275 -2.2432685 -1.0942507 2.6369412

Ganglioside GM2 (24:1) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracos-15-enoyl. A constituent of natural ganglioside GM2.

0.17721415 23.30893 11.145865 -18.737299 0.12528163 -43.094124 -4.0537586 8.98076 5.2877674 15.20703 15.239555 -22.392273 -11.199562 2.4147367 5.172354 -10.289457 8.465315 -2.371595 -57.882626 19.370167 -20.520964 -35.793056 -19.635853 -34.61671 -19.136116 19.863468 10.051541 29.058695 -9.459201 -23.116049 8.332706 -17.442833 0.49600658 27.831736 42.345623 15.360331 -18.10154 43.644882 -3.0262716 14.473515 -21.178196 -10.135946 -1.2746325 -3.1404436 -25.270866 0.45470548 -6.841687 19.995514 -8.060778 46.57562 28.549517 3.6942818 29.24641 15.746818 32.415222 -11.9916935 -1.3644481 19.8143 -3.9490194 -12.68985 7.122908 -34.58934 6.6226625 38.05013 -0.46410525 0.22991526 11.045941 2.4589758 6.272546 -17.665323 1.6598573 4.7219534 -29.315525 15.735425 -5.3429294 -6.93608 -30.44121 29.914188 4.1357765 9.448425 -31.99047 -15.974141 -6.2096295 21.768541 15.625414 -8.772668 19.747572 10.777771 40.15715 -16.104525 4.174846 10.429762 11.139922 5.0095377 -2.3768735 -3.9578772 16.070055 4.143229 5.596186 7.8771844 28.46272 6.4728103 -33.720158 -5.8081703 -1.1513857 14.713351 -4.3339586 7.4460597 9.4718685 28.574009 -22.890541 16.904243 -13.522149 -7.4189763 27.926542 -17.802618 -15.005131 20.231953 30.01685 33.393528 36.614815 14.245098 -29.816196 -5.970681 24.17822 -61.226128 40.852345 39.963173 -20.082731 27.757774 22.5261 -2.925907 -33.334778 36.18228 50.323395 -2.7554216 13.917123 -1.0350484 57.878452 21.727734 -25.371054 0.6634139 8.181856 20.061342 57.481216 -48.965992 -22.577644 48.93261 -36.609962 3.8803077 15.171206 7.7093325 -32.673744 14.361979 -6.2114234 15.151916 41.041943 38.992584 62.452015 -10.604885 -51.24273 4.804543 -26.075378 -16.30044 24.347042 -2.1051052 56.85101 30.004513 -29.201881 15.596901 19.208553 36.43064 12.531613 -3.7218368 -12.312724 0.26082855 55.69607 36.423557 -31.666618 -30.7542 -14.895075 5.2445846 -28.203156 7.7821183 18.200851 6.4827204 -1.2521664 -10.916834 19.482662 17.800274 18.284975 35.05476 0.5334008 5.4107637 3.3068051 17.015886 10.587459 15.785323 16.638498 6.207047 -10.409392 -1.2506198 16.57442 27.98988 13.779282 -17.501905 0.6641173 -1.7402278 1.8822818 12.366467 -1.541546 -5.2965302 -0.82606673 -24.044273 -4.4665813 12.332781 -17.713942 -6.3593016 27.049925 -15.725401 -8.642101 15.019065 -13.132364 27.235573 -46.622913 -8.738458 -27.25468 9.814402 -8.987682 27.590252 1.38006 8.385361 -7.2956448 -8.403281 2.2940843 0.13624658 37.011024 0.0393436 -35.960907 -14.255741 -4.8843365 -7.1122627 6.058621 -11.203254 21.985775 10.354424 3.4617016 -16.14628 -14.846 15.84025 21.553944 4.719775 -11.119112 16.042048 13.0016985 3.685124 16.149324 -36.054432 -23.545506 -2.675174 -6.182869 -23.605505 1.2815622 -10.478634 14.24216 -6.594768 16.377584 -1.6191803 35.177055 -14.40504 -7.52104 -5.586352 0.32257906 7.3295746 27.50212 47.17783 -12.081698 -17.084581 25.829525 2.4283671 -11.941454 -0.46792206 -0.62358725 -0.8112786 35.889694 -4.813947 -8.626921 -5.853093 34.25075 17.102543 28.402605 -9.388005 44.24476 -7.059749 12.291391 -41.378307 4.129904 -6.621598 23.491955 17.292416

N-arachidonoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-arachidonoyltaurine.

3.1395695 6.799538 2.0641208 -6.6650405 0.7846403 -6.5257792 -6.5689087 4.409023 -10.030446 9.205158 14.659394 -7.46802 4.20063 0.0012957994 2.9222398 -7.1521087 3.0700777 5.4951534 -12.776054 2.8020399 -4.7511015 -3.291234 -0.7110083 -12.2030945 -4.116241 6.508306 4.024578 11.2983885 -8.3674345 -7.2949615 -2.009952 -7.0997396 -4.3935847 7.026603 11.851787 8.762062 -1.048628 12.741911 -1.7150605 6.533227 0.82842183 -11.37145 -0.39381543 -0.027071163 -11.149323 3.6548076 1.371755 0.95883524 -5.0095043 6.1693125 8.87874 6.9788113 9.474505 7.8218384 1.7633761 -5.5782857 -1.5949339 1.0982645 -0.10030637 -5.9334264 1.6898773 -8.380702 -0.31692314 10.673808 2.3910866 1.1489253 2.5035007 -0.6048255 5.054901 -8.647638 4.734678 -3.2641413 -4.512464 2.1817987 -2.0756907 1.4706942 -4.0245132 9.320503 6.429994 4.2840157 -4.0910497 -1.5510182 0.4332378 11.753841 2.3176692 -1.0998973 -3.522653 1.425877 12.5475445 -7.65669 2.553631 4.623514 6.2714634 -0.7858435 -2.3354702 -0.6893509 2.6184385 -0.75977474 1.4256771 6.665676 1.6622975 3.7000241 -7.1676292 0.6881908 -7.9656544 5.934636 -1.1333005 -0.8508639 5.7809243 8.878606 -10.208958 2.1814196 -10.824637 -5.6022635 0.073060654 2.6810122 -6.7758374 7.3702374 4.2008276 13.6541 16.204329 0.4582593 0.93633646 -1.3110461 9.642185 -19.096025 10.866926 11.9859705 -3.0290031 12.551511 12.477373 -9.325687 -3.7915795 4.42465 7.630319 -5.5728116 5.680688 -1.1706206 13.376695 5.1649733 -4.6533546 0.07450462 3.9464042 5.3659782 11.320305 -15.275232 -5.4556494 12.036212 -8.258419 -1.2172133 0.95575327 -3.866636 -7.133313 1.2429668 -3.2141728 1.2544649 1.9417111 8.151145 15.401147 -3.155162 -11.528648 5.2980103 -4.4164567 -4.6383677 11.167683 -0.5348977 2.4700053 10.073 -6.545786 5.700169 2.1656046 7.8661995 -0.062410228 3.1807847 -0.49973172 2.6021516 14.362839 5.929049 -9.440337 -8.302573 1.7080721 5.562452 -5.345475 1.1970559 8.553364 4.8931603 -3.2230947 -0.8189979 4.681322 7.801034 3.658667 13.997167 1.0396674 -0.49396583 0.6936967 3.9873645 7.4577513 5.730924 5.371813 1.8957927 -2.6845605 -2.388745 5.098033 3.3231764 2.931849 -4.6644783 0.79225874 -3.1947532 3.3234527 0.5582949 -6.067892 2.6275759 6.655421 -9.613784 5.275693 -4.151537 -0.6846747 -8.159716 4.3887167 -4.40445 -4.713862 10.879479 -8.297824 4.478671 -16.483837 3.1149642 -7.0799646 0.16935265 -4.2081637 5.788585 2.958247 3.3613608 -2.9247408 -5.097765 3.3711236 0.68519926 11.423883 -2.599718 -7.765188 -5.3970857 -1.0962961 -1.7374121 1.5504224 -2.4594452 -0.27124465 5.406715 2.0372262 -1.3026565 -5.432237 12.650291 10.009801 2.491325 0.5958647 1.7653958 0.9743948 -6.4690537 10.379156 -4.269809 -8.420533 -7.519404 6.063322 -6.8188925 -3.3584683 -3.161174 3.3462133 0.40811077 6.717694 -1.9784623 10.1731205 -1.598026 -4.940652 -2.9179387 1.2844398 5.756907 0.90256345 11.516143 -1.1202272 0.5647766 9.324103 -5.9762306 -8.693013 5.19963 -4.9430876 2.3412516 12.313014 6.085961 3.2938144 -4.0816774 9.821401 7.9364586 9.9794445 0.62779236 6.702498 -0.4718052 4.4381833 -3.2790751 3.1378887 2.223685 3.5628045 3.0829215

Adenosine 5'-phosphoramidate is the phosphoramadite analogue of AMP. It has a role as a Mycoplasma genitalium metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an adenosine 5'-phosphoramidate(1-).

0.9087928 10.139251 0.56736004 -0.8626131 3.7996979 -13.294584 -4.932455 6.494854 7.0107675 5.2770815 4.626568 -9.852983 -3.5111973 9.421242 4.64335 -2.041757 2.671381 -2.778169 -18.527134 6.598534 -7.6080737 -6.6445518 -11.770105 -3.2532494 -7.8008604 1.2781912 -3.1823342 5.72802 0.93028295 -7.7549906 2.272172 2.4556475 3.3290672 4.1780634 11.369682 -0.51111805 0.3941443 6.433915 4.203231 -4.145729 -6.7497673 2.1530242 -2.4206104 -1.7537808 -6.4535413 -0.16901527 2.7865381 1.0634476 0.5017289 5.7057705 7.2994356 -2.6598501 4.759719 4.0843606 6.85892 -2.0682197 -1.327451 -2.1038187 -4.9123793 -5.3343773 0.69563633 -3.8305602 3.8717988 3.5011816 -5.378741 0.1326753 1.1794646 2.3390636 0.28108194 1.7387921 0.15431643 1.2679946 -8.074586 1.6677033 -1.0374612 1.3743682 -7.895022 7.5333366 2.2772248 4.0426207 -1.8906 -4.1665974 0.94658756 4.983446 -0.660202 0.39831814 7.6774983 1.6827785 5.442506 -6.5667605 -2.6387389 -3.8221126 1.9212997 -1.4298093 -2.6042414 -1.2030813 5.377069 -0.9524433 0.10340346 -1.4535705 2.6583486 1.1922586 -7.957212 1.1556587 4.3977385 -1.3261173 4.761153 -0.018392764 2.1881645 6.9731817 -6.0070868 0.62921906 -1.9240495 -3.2640328 10.619414 -3.0757942 -0.04387722 1.417089 10.299971 5.947305 8.301169 -1.5332674 -14.479701 -0.1192152 6.667907 -8.690418 15.148109 5.4085054 -3.1499712 7.263018 2.7568228 2.370843 -8.445047 9.533379 15.797144 2.2484696 3.9089348 -2.2554526 10.416395 9.482117 1.4454155 -2.1325457 3.8523304 6.03176 12.631347 -5.1328773 -4.7947993 13.171952 -12.005043 1.1900798 9.870812 0.0040412247 -13.094143 0.2922533 -3.1910026 3.1902192 11.057302 7.960346 9.325916 -5.373115 -4.1238174 -1.3830848 -10.983922 -2.7844632 2.864592 -7.880741 19.036503 4.6880093 -3.4671621 -1.9541221 2.6027 -0.19897452 9.38274 -5.2185163 2.6955767 -1.3368037 5.2759876 0.06093481 3.6095266 2.6192536 -2.591161 -0.40413213 -1.1490147 -4.6751757 7.918458 -1.7328355 -0.2729138 -3.350355 -0.32149926 -4.367432 10.817223 0.6883698 0.07327631 -0.6712239 -3.0871863 3.390623 -2.2612314 -4.300971 -0.860251 -1.6355524 1.1317356 -4.7011757 5.6259937 7.5267444 3.3647983 2.4702299 0.91325957 -5.4761305 5.5757546 6.46515 2.2654238 3.8976214 -0.8245125 6.5405865 -0.7453572 8.03042 2.090057 6.1641145 2.3198392 -3.058766 -0.585317 -13.534364 -3.5933964 2.4967322 -5.589943 -6.764837 -2.4863322 -4.618021 3.6142392 -4.0041237 -0.91109693 5.714015 -0.033230156 0.5350558 -1.7835761 1.7515881 7.665043 -0.43626687 -1.7063746 -2.9757497 0.6041839 -5.784166 -4.487418 -0.1388102 4.508584 -0.5698365 1.1437372 -4.578033 -1.3796275 -3.4346468 4.4877357 4.1468 3.4876077 0.7574185 1.5211872 7.5775785 -1.6298107 -12.213171 -4.008409 -2.3081286 -4.671313 -2.4853187 -0.4298978 3.3780422 0.82209957 -2.8778634 2.1928198 2.6213305 0.79400885 1.1656135 0.44545284 4.2922025 4.6209064 -1.8228009 12.406488 1.8464357 3.1649797 -4.9345984 -0.18573081 2.433043 2.7737164 -5.5274405 -1.026647 -0.23396957 3.7640226 -8.499657 -1.1356261 -4.892475 2.6878994 -3.8479898 3.8659625 -1.857775 7.1705904 -3.6535192 1.7807866 -6.2402725 -1.8831818 2.0873365 -0.16612087 2.0789506

Trans-dec-3-enoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-dec-3-enoyl-CoA.

9.126442 20.629158 7.1710663 -8.838315 6.297984 -23.817413 -5.435851 16.297987 2.8471882 14.980608 19.43148 -14.558699 -0.26514342 7.203372 5.787451 -11.745916 5.7123055 0.9146946 -32.33628 11.578801 -21.396643 -18.303457 -17.750566 -18.608429 -17.56694 9.118237 4.364409 19.447178 -9.582467 -16.502602 -1.3191905 -4.0601263 1.3545015 16.272701 21.451305 9.809269 3.1012402 21.304552 -0.47086862 7.009162 -13.452216 -3.3685467 -3.7473495 -8.340884 -18.824163 2.2253165 8.280527 -0.25177372 -4.5973043 7.821097 24.235617 0.09218773 15.368691 11.912061 18.87842 -7.383562 3.0149877 -2.4624276 -9.1123085 -12.751153 5.7349405 -14.226716 8.214851 16.091383 -1.1666199 -0.23942244 7.743831 0.9836912 6.2199135 -0.4601601 1.1804826 6.3807554 -20.25349 7.520564 -2.3564765 3.0066738 -18.618284 9.035717 6.789574 5.7669897 -9.427629 -10.712662 -0.8215431 9.781602 2.9767833 -2.5071597 12.374088 8.569615 18.241789 -10.430764 -3.320353 0.9250911 8.2944355 2.1818142 -8.402249 0.44453865 14.968843 -1.568236 6.6727147 4.9120793 10.826843 9.135789 -11.563506 -1.3994538 -5.4392767 -1.7276152 1.2674294 -2.2151527 9.024482 23.453274 -19.352528 -3.8648696 -14.578499 -3.534344 14.813941 0.9451191 -4.2920985 1.4222975 15.762381 14.868133 22.706087 -2.7743998 -23.945261 -0.63820994 13.612218 -27.71892 29.765265 18.864569 -2.2445602 22.694271 15.721242 -2.571486 -18.007938 18.765623 25.515821 1.1029421 9.313794 -0.16618462 28.824125 15.572489 -1.5238576 -5.8274727 4.271174 17.401224 28.611254 -25.813751 -5.2728815 28.434713 -23.391926 2.4794838 14.237372 1.2614121 -24.375193 1.802647 -6.099313 5.238297 17.593143 22.168768 25.570427 -10.8975525 -16.161453 4.275516 -20.727825 -12.376708 11.561524 -11.624142 26.63851 14.346581 -19.472391 0.92935246 7.5357122 14.503842 10.448609 -6.2705765 1.1312407 -6.449748 26.161394 10.609354 -1.1767933 -8.186899 1.9612918 0.39234218 -7.9929276 -3.0474212 13.134228 1.1779407 -3.99246 -3.2373168 4.73753 1.7472209 14.329267 16.100622 1.9199958 -3.2544303 -7.037557 5.6681156 3.8202176 -2.0127416 -1.4052414 -1.010816 -9.961752 -10.696427 11.622479 17.364925 3.2260213 2.2755606 3.1827602 -3.7332559 13.593345 12.730349 0.8722597 3.0430012 2.2016513 0.6493457 0.1707229 9.59614 -4.9118905 5.391039 14.893879 -1.1999754 -3.483984 -5.460739 -10.515568 8.162149 -21.01578 -9.260617 -5.5352244 -1.0441384 -0.8393225 -0.6220784 -0.62001455 13.294063 -6.036787 -8.096063 2.478326 1.6622807 21.03645 -5.7492795 -3.4121912 -5.362507 6.993855 -0.7605766 -0.39499113 -7.789794 12.8695755 0.2637144 3.398926 -6.0525084 -4.7421684 2.2076845 15.844688 7.489035 5.599074 0.3526368 -1.4321256 6.636455 7.433102 -19.992062 -7.1221027 -6.193507 0.34757444 -9.398536 -3.8857877 -5.042051 8.056995 -3.5239456 6.6869636 2.3207715 12.431406 -6.8739223 -1.6203634 5.3857565 14.489873 0.34895742 21.230616 7.952137 -0.98463076 -13.087836 3.009971 1.8162327 0.63851297 -5.9622006 -10.35565 0.50057364 15.695239 -6.1667876 0.19044179 -8.741872 9.421857 -2.4445984 18.71677 1.5406101 15.689419 -6.470848 5.6907196 -17.208534 -2.1277227 9.570556 6.3048215 8.534218

Bastadin 4 is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.

-8.068805 3.5527573 -14.640887 1.0882912 -4.627302 -11.096902 -7.6845465 6.9645844 -5.0119796 4.826277 1.9047151 -17.518026 1.3427712 24.276554 11.312971 3.7878604 12.86731 2.6013048 -26.314758 6.102033 -16.01567 -6.2091565 -0.102097034 -12.210079 1.1376776 1.5394118 -10.7902775 21.143675 -2.9025152 -3.9714258 -3.2880788 -3.2318668 16.47443 9.530062 3.7043977 6.141125 -3.8327851 2.7071927 1.189258 -4.645633 -1.5736759 -4.695975 -5.7440023 -14.46762 3.6262314 -6.684351 18.128544 -10.742656 1.013734 8.261677 10.539852 -5.655428 13.039362 16.5948 -0.8190105 4.080236 -17.228085 -8.092487 -7.64665 -3.3386018 -2.7679758 -0.10198568 -4.430508 -2.277303 1.0995604 0.84103256 3.9315012 1.9753336 -6.777593 11.70113 9.209152 1.1533749 -1.3196652 -1.9261552 -1.612664 -11.88109 -7.372264 12.683669 30.4904 9.776194 4.657583 -13.073461 -1.1040087 4.3790812 0.6603852 -8.899167 4.1395354 -5.88207 23.671621 -10.700363 1.3822999 -12.67502 -3.531043 -6.2982106 -2.004391 11.378804 -1.8625883 -4.8223352 -5.6710715 1.9540672 1.4400293 -16.275406 -21.446978 -8.1155815 14.649605 2.9055226 0.7036716 -3.686175 4.117302 6.6740108 -12.498687 -2.761975 -6.024315 -2.665924 17.608227 -6.7485533 3.2633827 -6.015977 14.15991 15.824081 5.7426186 -4.4385724 -17.821913 -6.687802 18.721193 -16.372091 15.551841 11.107245 -8.159227 14.391385 7.956146 -7.57754 -23.82114 0.5553269 23.69882 11.980735 5.5679755 -11.133111 7.183176 15.540175 -10.400189 -5.2071238 0.32047674 16.092325 18.20857 -5.211235 -6.74733 9.135709 -18.204895 -1.3073844 10.554937 -12.1139965 -36.64587 1.0373696 -4.0739655 -2.854145 15.623812 -2.2228432 -7.042372 -7.3036737 1.0602096 0.92399347 -14.091719 -5.3277984 13.120224 -9.270044 17.603247 7.520155 -1.274875 -11.99261 -4.5404387 3.534181 18.737976 -15.824413 11.125193 -7.402548 3.8621812 3.0993514 -6.7446914 10.6486025 9.315244 0.49164915 -10.706439 -13.108666 13.052147 -7.4651074 -15.985 7.02168 2.2058127 2.359608 15.964404 -3.0893347 4.2082033 1.6186581 -21.100113 1.1482224 9.778279 -8.981572 -2.4342134 -3.6714268 6.035299 -24.245226 14.822078 4.9449186 4.029965 0.31214887 -6.006774 -11.066642 6.652752 5.582253 -10.592623 22.451372 5.4280915 1.1440704 18.505566 0.40153947 0.39882258 3.716614 -4.7432475 -5.32204 13.375581 -24.989752 -8.208876 -2.4335988 -14.081085 -5.0015936 15.575619 -19.878132 8.247788 -13.841983 9.591369 12.622032 15.465508 0.37202707 -3.5026972 -2.440688 -6.1631203 3.9562018 3.492434 -4.9323545 5.9173303 -28.510384 -13.068021 6.5936284 -1.3141997 -5.3262763 13.3649845 1.8150989 -7.3104386 7.1169744 7.904756 17.243233 15.64883 8.306492 -10.776988 3.0739987 12.010965 -21.108433 5.66845 -14.042504 -3.619284 -7.657618 -12.599047 2.4311826 -28.548342 -0.8473528 -3.8633063 3.4849267 5.8619733 10.140886 8.151514 -10.84013 0.7718045 31.614237 23.714083 -13.982358 10.046 14.626687 -5.331356 -10.029004 -29.504086 -21.105267 -22.245037 9.733288 12.867977 -19.907555 -0.35693875 -4.487732 15.679497 2.707949 -1.0422343 -0.76046646 21.517769 -12.537953 9.04703 -9.913283 11.066438 1.9245102 9.648812 3.4435022

Po-Pro-3(2+) is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.

1.4688349 5.3606353 -1.8476706 -2.7522306 7.2334824 -7.336648 -8.153892 3.598679 -7.9747243 4.4997535 10.421528 -9.348707 2.9569771 14.517907 5.6300383 -6.343782 0.9782867 2.3283603 -11.451443 4.6140485 -2.511485 -3.458192 -3.1707077 -5.0075765 -2.2155974 3.3331723 -1.4265397 10.492096 -2.5218763 -10.066054 -1.4134421 -4.552252 1.8448004 0.88602006 4.295996 5.4145794 2.7961318 5.880883 0.57679206 0.4214429 -2.1761994 -0.5023704 1.8086944 -1.3636078 -5.411411 1.6022332 8.218567 -5.449425 1.4510897 -5.3182936 6.6289554 -1.8146126 4.941154 0.47309542 -1.752709 -3.7105055 -5.8303514 -3.1949637 -2.631472 -2.854633 1.9691966 -1.7982419 -1.6008024 2.6881151 -0.11388646 4.4342036 -3.1981246 -1.9400752 -2.6212935 -3.9138114 2.1071284 -1.3851335 -2.238856 0.28577203 -0.24432635 -0.8924967 -9.198115 7.8094654 6.015799 9.025397 4.366921 -1.1416186 0.54820126 4.6801243 -3.4117746 -0.10528481 0.58858407 -4.094464 9.961823 -3.0932817 -3.1277413 -4.8492846 5.819283 -2.146514 -1.3930795 2.9554508 -0.055065423 1.3731833 -6.3386126 3.4968042 -0.99579746 -3.5692294 -3.2507665 1.6720794 -3.6998653 5.0730543 1.8383663 -5.7586017 5.242592 6.3220725 -3.6059854 -1.0047573 -10.159473 -7.648609 7.8192244 2.6759596 2.0233834 3.7457955 2.441617 9.580047 7.7848773 -4.046658 -1.680836 2.958771 8.226496 -18.54807 9.630734 9.326527 0.8405782 5.7534437 5.3419814 -4.1804547 -7.4366307 0.5662099 7.8403983 5.682181 0.4052594 -5.803361 5.1694727 6.0550294 -3.1875958 5.950866 6.7783647 2.3794794 13.790202 -7.5569158 -3.162166 5.7333546 -6.375209 -1.1286775 9.077324 -7.2621975 -15.657279 2.457715 -3.476798 -0.21018007 -2.3548098 2.04178 8.801276 -6.30069 -0.2738525 6.1141663 -4.5633507 -4.6135845 9.494369 -0.7163039 8.43421 8.298405 -0.17544149 0.32866848 3.7799783 5.9805164 5.871425 3.8928185 2.830099 0.42249075 10.072718 -0.61856115 -8.380003 -0.49980292 6.8109393 1.203319 -8.505563 -11.836635 5.35667 -0.8461102 -13.251787 3.170301 -3.6875262 0.797747 14.501031 3.119835 -0.51882315 -2.118657 -0.8489835 -0.4240892 3.3347793 0.9672758 3.1765718 2.2572596 4.4737787 -9.122281 0.06634524 -1.2704303 4.537737 1.4779264 1.7452111 -8.309346 7.9497657 -1.1292624 -2.1740136 6.594547 4.312931 -0.13631648 2.549909 1.8668289 0.50462425 1.9589443 0.38421923 -4.807529 4.194092 -3.7969685 -7.8335137 -5.287599 -7.201217 -1.4563946 -0.5805428 -5.089873 4.4136996 -0.47699264 6.999075 8.010332 4.912545 -3.3912458 0.2909236 -3.5263848 -2.220053 -1.2000297 -5.463872 -3.7879639 -2.9956977 -8.462698 -4.963661 -0.7029546 -0.26010346 2.2958462 3.5197828 1.2792109 -5.1422143 3.4498968 1.8003346 13.362884 6.1825347 -0.5080003 -1.6197821 -1.2528331 5.496216 -1.190159 -5.5552177 -11.840709 2.7032924 -6.110728 -8.914115 -1.8234036 -2.3419464 1.5627785 1.3657017 0.9420624 3.070144 3.4415336 -0.65380424 -4.2844253 4.216421 11.201552 4.7146935 1.0385044 2.8889391 8.662873 0.55742806 -4.7591777 -7.913244 -2.8032634 -5.91435 7.3219376 3.8941047 0.47642538 5.7000103 -0.71887386 3.888635 3.4529834 3.9198759 5.3403964 6.3794136 -2.735726 6.9126368 -5.622673 -1.3825871 5.8781424 4.6350956 4.1867948

12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate.

3.752006 6.708573 -4.602653 -2.4761522 -4.875361 -8.761646 -6.384391 0.28871545 0.747533 9.868134 5.573315 -9.084135 -0.90353596 11.655944 3.9119475 -0.4783926 8.841144 -2.331733 -11.281204 6.093856 -7.79009 -10.645409 -7.778083 -1.8253078 -7.1915536 3.3962457 0.61664313 14.617773 -0.8710582 -8.364234 -0.7292881 0.54080105 -0.8124461 7.848886 9.560218 2.3606617 -1.8127805 5.4265776 -4.6327868 1.893187 -5.055975 1.4716562 10.239425 -3.804222 -3.705274 -3.6925552 2.699335 -1.7957015 -2.0374947 6.419679 6.766527 -3.3135326 6.8517723 0.09788972 3.7303917 5.037721 0.13091567 3.3866632 -1.6038762 -1.3187022 6.616423 -8.157718 -2.7828658 8.7774315 -3.7782924 -1.116513 3.5143085 6.6601725 1.5226792 -4.445334 -2.8115923 4.4620757 -8.222795 -0.02446709 3.6824412 -5.808272 -3.2406518 8.251708 4.210641 5.4812484 -2.253875 -2.6882467 -0.7090096 8.2105665 2.2788672 -7.6657295 5.2580295 -2.822373 12.815689 -5.3130746 3.6153717 -1.2004265 -1.1297878 1.0900966 -2.9327686 6.126174 -0.69461006 1.4996021 -5.368778 -3.1977897 -0.14526272 -8.61563 -10.198142 -1.1286258 5.892982 3.416813 -6.4052854 -7.309372 -5.357159 8.026261 -9.619862 0.9653603 2.0872085 -0.98831093 6.4553947 -4.5705132 0.13313833 0.11439915 5.6573486 7.6133013 4.7428255 1.8765823 -5.5427027 -2.3742397 7.5585136 -11.695653 11.113397 6.4143996 -5.5131073 8.237989 6.7897625 3.060849 -9.042904 1.0927491 9.352026 2.96396 4.9718328 4.1107097 9.231326 7.3098755 -6.2173457 0.58955723 0.39957285 5.355371 3.2405112 -5.945687 -6.8129597 3.474125 -5.373872 -0.046703722 -1.3126123 -5.467636 -10.352038 2.3400226 2.6055303 -2.716178 7.4647245 4.731993 6.337617 -3.0812416 -6.45711 2.677036 -6.948288 -5.223641 -7.909687 -3.1819787 9.672351 2.494549 -7.990787 -2.820503 -0.5569448 4.9153385 2.230955 2.745769 -1.3130137 -4.5831614 2.2445529 8.665767 -3.800752 1.0637184 -0.11547744 5.790317 -8.499715 -1.1625695 5.726025 0.816643 -5.9018483 2.2641625 3.0949683 4.9633408 8.326839 6.5423536 4.4675145 -5.905008 1.0381379 1.2935736 8.557185 1.8657482 2.4370224 2.9001594 1.4250736 -2.1209054 5.119498 7.5140667 3.799809 4.5842714 4.6976886 -2.2305129 3.7141879 5.802508 -0.19849338 1.7151177 -3.8183358 -6.4525576 2.8622992 1.296548 -1.5703726 -2.6140592 0.66707546 -1.8171864 3.382354 -7.15622 -4.8088226 1.9260927 -2.8772416 -7.0673733 -2.8044791 1.7095528 -0.3657964 4.1065183 2.6120648 2.358376 3.3294487 -3.71183 2.1234748 3.2679403 6.0237136 -0.48976177 -1.6521347 -9.093404 -6.671393 -0.90448576 -5.5227885 3.1674144 -5.3539743 -3.239867 -0.43420684 3.211333 -4.445027 -6.0338063 4.952544 2.0933034 -4.1125245 3.5019186 0.33728153 6.017363 6.878907 -2.3721225 0.3859094 1.9956833 -5.708563 0.072812125 -4.770942 2.3166964 -5.253294 -3.105543 2.411109 -3.5839539 3.6851137 -1.4016535 -1.3984605 -1.290657 -3.0743191 6.548602 8.874659 -1.0578145 -0.518335 0.048828952 -1.1485096 -6.717567 -9.274318 -2.9502316 2.0327995 2.455961 3.0521512 -6.5992336 -9.808184 -0.75675493 8.462773 3.3489058 1.7541806 -1.0393206 12.846493 -0.3810149 -4.23337 -11.2546625 4.144949 -2.5272427 1.7433174 5.531876

(19R)-19-hydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid.

1.1414781 2.9055839 0.33781755 -6.986568 0.8586863 -4.8061666 -1.4213418 5.7484703 -4.6718564 2.4511347 3.3419867 -9.058548 0.30938256 -2.730777 -2.060134 -3.672929 -2.0829887 4.1266313 -8.54989 -0.31654364 -5.482273 -4.206235 -0.51283467 -12.778429 -2.270689 7.4533195 0.7821322 7.8600397 -5.517112 -4.8705044 0.86308545 -4.398691 -0.30890718 6.1639223 5.8849707 6.209179 -5.554889 13.165337 -2.9033983 7.5402775 -2.8467672 -7.991712 -0.71004295 -1.8909358 -9.918338 -0.4867604 -2.6096117 3.2366188 -0.6635105 6.850749 6.2649074 3.5112765 5.132479 5.695318 4.294475 -6.1935844 2.115108 -0.9687456 1.5247542 -3.2857718 -1.952921 -11.048915 1.7882324 11.946834 4.9055204 0.26340958 0.015059568 -0.50036156 2.3035874 -1.853621 0.24121764 -0.44388682 -4.285823 5.558165 -2.361825 -0.5920479 -0.8290005 5.1642528 1.3309013 2.0580537 -6.8304253 -2.2956545 0.3061204 6.403679 2.5173059 -1.708842 2.9745483 3.292823 11.281381 -5.152704 1.3713133 5.747955 5.1381016 -0.83038175 0.9994882 -0.41922963 0.5836853 -0.41754526 3.5267556 7.305606 5.0994453 3.7794821 -5.2039757 -1.6426351 -7.567048 4.786112 0.14944665 2.678055 3.1106226 7.9161024 -4.2472153 4.9672914 -7.4693117 -1.359236 0.84014213 -1.7447345 -0.73749113 3.985514 4.762422 9.493841 9.485214 4.5005527 -7.428584 -0.24985245 2.2945826 -12.159364 6.2023726 9.831786 0.038315274 4.061651 10.986937 -6.5764523 -3.78256 2.8022652 5.889437 -2.946775 3.8639455 3.213382 13.573972 -1.7353079 -6.9610553 1.325208 0.1179169 5.423357 10.243123 -14.63897 -5.505013 9.544445 -7.377393 1.5510174 3.03483 -1.3647896 -7.20771 3.618577 -4.6560626 3.437481 6.2127585 9.943161 12.956544 -0.2861481 -9.083934 2.2162795 -4.839343 -7.359015 6.185274 0.9348905 6.18767 8.564913 -3.4660025 6.3613114 2.8186607 7.877047 -0.99018264 0.4871432 -2.751038 -1.2927436 12.791735 5.1783257 -12.303874 -12.797547 1.7527698 0.2588768 -5.184097 1.6972125 7.3178916 5.067173 -2.8038385 0.9451618 5.3375945 9.461441 3.4231164 11.78217 -3.0652807 -1.4190035 -1.0487937 1.4712734 1.2343526 7.0082765 5.351834 0.98259926 -7.175487 -0.2035707 3.3154602 4.048416 1.2904701 -8.297227 1.3467505 0.23568779 0.74064064 0.539158 -2.6002514 -0.4831312 4.1114855 -8.648838 1.0879054 -1.5243951 -7.691316 -1.234603 8.522693 -3.570746 -3.382194 5.2638865 -4.9012585 4.8831744 -17.135967 1.8315594 -4.461535 1.6241918 -6.791659 7.891728 -0.14146286 2.0639246 -6.1090198 -4.164456 1.0460647 -0.06848288 10.114006 0.92330587 -3.873046 0.96908176 -1.697402 -2.7372987 2.712551 -1.9030255 3.8452795 2.5288231 1.8555173 -2.809187 -4.477953 5.775818 6.3344054 -1.1824338 -1.8862085 2.9953735 0.50500244 -2.8378534 6.1807613 -6.978646 -6.2596364 -3.4733806 1.1585467 -5.9338818 -0.34400246 -3.3140721 4.403082 0.4868946 1.7938277 -7.0328155 6.8506694 -3.601997 -5.1382585 -3.5333834 1.2728586 2.8360193 1.5560205 10.029665 -4.07476 -3.975268 5.2728033 -4.8893886 -6.1903315 -0.8746618 -1.8304102 -2.5287526 8.030846 2.8388567 0.35887966 0.52360684 6.5547833 5.0154963 8.272733 1.7422258 5.8308887 -0.95252395 1.8739008 -8.13381 5.383744 -0.73923784 5.1073794 5.408204

Tryptaminium is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is a conjugate acid of a tryptamine.

-1.8994024 2.4383163 0.3539324 -0.71319956 2.461357 -3.6081202 -3.7996945 2.289341 -2.311202 1.4182413 2.1882615 -1.9756452 1.6010278 3.7238696 2.4447465 -1.4426696 0.68579495 2.3727968 -4.161666 2.223003 -3.3862138 -0.8241747 -1.0430576 -3.7826734 0.25615928 0.14870062 -0.5764909 3.649162 -2.1292272 -1.4607639 -2.0800838 -1.9658207 1.3648527 0.17038843 0.8042774 2.0605757 1.3994027 2.7732468 -0.69229496 0.52997416 -0.6957145 -1.7191418 0.81381893 -1.8359565 -1.8466431 -1.0403544 4.291508 -0.17836279 -0.6860219 2.236815 3.5014696 0.17312166 3.0206802 1.4867663 -1.5688992 -3.156289 -1.1060814 -3.763002 -3.2486506 -0.23532452 -1.4167829 0.4913252 0.20870613 0.7822634 -0.46958423 1.9816092 -3.0299897 -0.53660977 0.2823422 0.31788722 -0.78772414 2.5520175 -0.8361961 -0.42414677 -0.8737231 0.05813724 -2.5775638 2.6696167 2.298634 5.5425057 1.4338233 -0.62756306 1.2891141 0.8889378 -2.5388129 -0.20774621 3.722055 -0.96735656 2.7460349 0.5386189 -0.29156232 -0.466047 -0.37117183 -0.21090108 -0.721958 0.15451664 -1.2858732 0.630175 -4.375937 -0.8898504 -2.1650984 -0.26642868 -3.198245 -2.3573136 2.545786 -0.109304324 3.1215718 -4.0832577 1.1934881 0.8905661 -0.112503126 -4.2782183 -3.0505438 -0.16176571 4.880057 -3.0688934 3.9876237 -0.09979861 1.3881333 3.9526265 2.4958644 -0.5679396 -4.7034993 -0.24645449 4.4595995 -4.9473963 2.358043 2.7352228 1.8144736 1.9929433 5.2660723 -0.56254447 -3.7822936 1.0824914 4.050136 1.8930689 -0.989555 -4.2414694 1.9450004 4.5942087 -2.9290497 0.29437274 1.2052915 3.555577 5.8557467 -3.1713989 0.5164781 1.0711634 -5.100928 2.7977364 5.018439 -0.50900334 -8.288873 -0.2652617 -0.8020886 -0.057739317 3.3349733 -0.072901785 2.076053 -4.3756003 -0.7599412 1.2987379 -1.759169 -3.7308502 3.5358834 -3.0346746 3.2856057 1.8244239 -1.7009149 0.006474629 -1.0575521 0.20787676 2.6994154 -1.698151 2.541665 -2.6879845 2.0849516 -0.25966126 -2.8200336 -2.7727957 6.626504 -0.27632904 -1.4195216 -1.3888912 3.7484944 -1.2012244 -4.02941 2.1459618 -0.4000875 0.5019787 5.9936438 1.086247 -1.7774308 -1.111398 -4.7217064 0.51025844 1.3855201 0.34720403 -0.23385185 -0.71048564 -0.3361136 -6.3134093 2.3458858 0.5709787 -0.7309447 0.5895729 0.72702575 -0.4230002 3.7128239 2.6795423 -1.6939795 4.9229817 0.9873618 -1.1088896 2.6816282 -0.243682 -2.4991539 1.5895151 -0.35532397 -2.7764218 0.93075293 -3.051682 -2.5475388 -1.5305966 -5.272115 -0.011580229 1.831785 -2.254475 0.98589903 -1.6261688 -0.4481904 3.5288472 1.4103389 -0.6808884 -0.7716868 -0.7869741 0.9040055 0.15430939 1.6192878 1.3716223 1.9631438 -2.820266 -1.9691111 -1.0489155 0.44627512 -2.1907473 0.58387107 1.112766 -2.389947 3.4911842 1.5233641 2.984626 1.4432487 -0.32437676 -2.9583647 -0.43434232 2.2543647 -6.083838 1.325877 -3.2088938 0.081114784 -0.9295614 -3.4483922 1.0783476 -3.025328 -0.4718113 -0.14940703 0.5067661 1.4232925 2.2303386 0.5621861 0.017692402 0.5814413 4.7821445 6.2783194 -2.5188317 3.0319083 1.9572855 -0.92130363 -1.6756096 -2.0172746 -5.3134403 -4.980889 2.7461262 2.9599767 -3.074632 2.3195086 -0.0765059 3.6105878 -0.9502646 2.0197709 1.6949921 3.6207864 -2.1065485 1.5038364 -1.3868363 0.20619279 -0.17772728 1.3468138 2.1909797

(E)-dodec-2-enal is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene.

2.4071758 2.9878438 0.82849985 -3.2607362 -0.017331809 -2.3013701 -2.7769783 2.7946186 -4.975406 3.5232048 5.555942 -4.4996777 2.3803427 0.13282712 -0.10290003 -2.9341326 1.7072872 3.5447304 -6.181023 -0.05353816 -1.9198304 -1.9532337 0.22972466 -6.1535683 -2.5324922 2.9800491 1.2824668 6.055944 -3.1510024 -3.489373 0.14827308 -2.3864503 -1.2361134 3.115397 6.1437345 4.39748 -1.4674385 5.6434317 -0.25668767 3.371933 0.11795575 -5.1260343 -0.3149735 -1.0440147 -4.2828207 1.763228 -0.52924037 0.7546388 -0.5971343 1.8907037 3.9995508 2.6436138 3.1245987 2.8420765 0.79827744 -3.336358 -0.96145236 -0.8243098 0.96331817 -1.8839002 -0.27392375 -4.5843067 -0.5712998 6.558656 2.9247217 1.141165 0.1475945 -0.3379628 2.813476 -3.802956 1.4700909 -1.749296 -2.6567285 2.2408452 -0.9724864 0.6998508 -1.310886 4.1970696 1.48182 1.6508884 -3.182106 -0.37682903 0.72840303 5.2762704 0.6766436 -0.38822737 -0.24595466 -0.2011441 6.19465 -3.6098554 1.8150228 3.598315 3.9326875 -0.9462049 -0.33819443 -0.38914588 0.18060422 -0.121330135 2.276547 3.223384 2.651071 1.5245266 -2.8250484 -0.27209568 -4.602519 3.7550228 0.57525045 0.6884494 2.712901 3.9567733 -3.1052322 2.3837333 -5.53619 -2.251298 -0.33931145 -0.15466136 -2.123513 3.5777946 3.5644007 5.4816327 6.8902144 1.1757665 -0.20084581 -0.20903501 3.1328108 -9.278263 4.4282227 5.5276227 -0.31658968 3.7345715 5.81913 -4.0109363 -2.441677 2.2192724 3.2400765 -2.065148 2.3849862 0.5544449 6.675778 1.3233628 -2.686335 0.81256247 0.7147634 2.480876 5.0826626 -8.0163355 -3.2175832 5.55502 -4.1407347 -0.77132547 0.18232398 -0.5399267 -4.180537 1.4862964 -1.2450399 0.61138695 1.1149296 4.5768795 7.889834 -0.48438418 -5.5828247 3.36621 -1.4959993 -3.5072637 5.156601 1.0820372 1.7706605 6.044769 -2.3498027 3.0083096 1.5724534 6.009494 -1.0462136 1.2457952 -1.7771181 0.8713348 6.6506653 1.6882316 -5.39889 -5.470461 0.90200365 0.91809547 -2.9605377 -0.05156309 3.3950934 1.8835213 -2.137065 -0.27833596 2.0409486 3.7128468 1.1275854 6.8228946 -0.21047574 -0.67706573 1.1374003 2.0416083 1.9966272 2.5491776 3.4871876 1.7726057 -1.9080498 0.1891506 1.3351938 0.8054337 0.8421178 -3.209234 0.5369599 -0.8373039 1.1999569 -0.4549233 -2.6787117 0.8114649 4.222863 -5.2135606 1.3244364 -2.580722 -1.4743762 -2.5022497 3.8107655 -2.3170311 -1.9642029 4.673219 -3.237771 2.0590255 -8.362348 2.3899531 -3.1659782 -1.0132953 -2.852608 3.5939767 0.5970997 1.1328082 -1.1506746 -2.197567 0.74588156 -0.46526265 4.350156 -1.6804141 -2.8280141 -1.752302 -2.1324172 -1.8231719 1.7841351 -1.4724197 0.5112732 3.2555842 0.37652385 -0.2268193 -2.5428603 5.4010534 3.112695 -0.22355628 0.13255422 1.1587522 1.3340896 -2.6048794 4.14442 -2.9326005 -4.0329714 -2.8903906 1.3463975 -3.2031956 -1.7087618 -2.9663908 1.6037999 1.0893488 2.635671 -2.90695 4.671044 -0.7423438 -2.7373462 -2.9686625 0.29110053 1.4407921 -1.161456 5.97282 -1.1386868 0.105633706 4.5029683 -2.676941 -4.7752304 1.3421606 -3.082886 -0.17659287 4.4535217 3.2049036 1.1649739 -1.0164593 3.6868246 4.6073384 3.5978007 1.6722239 2.461502 0.22006546 1.6813142 -1.7689395 1.9321653 0.55453396 1.7778736 2.268526

Quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside is a quercetin O-glucoside that consists of quercetin attached to a beta-D-glucopyranosyl moiety at position 7 and a alpha-L-6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside and a cinnamate ester. It derives from a trans-4-coumaric acid.

-3.7964013 14.763668 3.0513206 -5.7137923 1.9023719 -37.141792 -6.1876354 4.4131565 12.863385 6.131851 12.524959 -18.628141 -9.685849 25.352583 16.702827 -3.3246648 14.233286 -8.97232 -46.784573 21.099922 -13.079772 -25.78002 -11.454482 -16.199678 -9.821812 1.7449802 2.2782788 19.707901 -2.4634435 -10.615177 1.500397 -2.3034248 9.414981 14.219273 23.935087 4.6441126 -2.8469331 14.982366 4.6753116 -2.4897425 -15.444367 7.409672 -3.988225 -9.712892 0.6336974 -2.7641525 9.79222 1.518431 1.8221413 33.12298 17.848705 -2.2269611 12.88493 5.6525984 15.226455 3.1025372 -14.264972 5.0331736 -7.616469 -2.2427237 -0.5144512 -10.188733 -3.500344 8.135822 -7.9285936 0.3173644 5.1662908 7.164512 -2.1873298 -4.790899 6.217156 3.3302279 -13.222097 8.39155 -3.8584132 -14.305016 -30.72796 29.867155 10.452096 14.953035 -8.280606 -15.094477 -5.0933046 2.8813534 6.6992755 -3.9155962 7.393615 -0.9244807 22.101463 -11.687114 -3.3153863 -12.260793 -0.92982787 3.3146255 1.4784563 -6.3896413 12.950908 2.8882465 -7.9779944 -3.1074748 10.880559 -11.614955 -25.316095 -2.7357423 18.428722 8.973482 -0.27028164 -6.28564 5.871783 2.5349574 -14.05027 4.386357 -0.46933323 -4.6673946 28.2798 -17.16987 -3.4915578 4.9745364 16.763092 19.270866 18.005274 2.6734333 -20.22474 -9.477925 18.387619 -34.13178 25.224604 17.702166 -22.212053 11.484791 2.9918096 4.7822886 -24.80309 17.538393 39.705963 15.076811 3.6474845 -11.951721 20.858946 27.159935 -12.845669 -1.6469673 1.9833603 11.323015 40.88389 -18.705982 -11.59761 19.061285 -22.258163 3.1885512 23.911238 -0.8685758 -30.409071 7.8484235 -7.057853 11.489177 27.526554 12.131867 22.59843 -18.300453 -24.180567 3.500105 -10.123838 -6.16297 21.080786 -6.100825 48.841682 16.597206 -14.610978 -6.7896347 9.844047 17.89432 17.9112 -5.1363034 -1.0216793 0.337386 19.88009 12.192106 -9.968491 4.160603 -5.8017097 -1.2735324 -26.52278 -5.8111134 6.2916346 -7.8497405 -5.7283053 -5.4863105 -0.05427648 -0.6769668 16.904652 5.1658306 4.9289117 8.890655 -7.592056 7.4484878 9.8605 -1.3848882 -0.32077664 -0.37992758 3.0756247 -13.974734 9.728531 19.203129 4.826495 -2.2971382 -5.9697638 -3.2264643 7.4418783 11.239922 -1.1767185 5.7606034 -7.4833927 -5.3093877 0.5020859 11.463364 -3.6680384 5.042885 3.806726 -13.6459875 0.12210818 -12.919461 -10.518061 7.1155863 -13.27373 -12.327704 -0.7979665 -0.41792148 9.718591 -2.8748116 7.368557 17.405846 8.227119 -2.1294534 -11.2253275 -1.321577 10.438874 -0.24211408 -17.298744 -11.679515 -4.037078 -11.379815 -7.8649526 -1.6230489 13.161907 1.1013131 5.3502665 -9.047238 -7.186465 0.17617017 5.6186147 13.851366 -3.4124398 7.456128 2.2516854 9.757937 4.8396974 -25.98348 -5.697598 -4.8442597 -10.323075 -13.946245 -5.8136744 4.6050777 -9.670353 -3.727742 8.382645 5.5512514 11.219977 5.604067 6.849523 -4.517572 0.50329536 16.689169 29.8387 14.912465 5.033314 0.19900799 11.518092 5.347078 -12.216032 -14.220964 -5.9142313 10.106786 17.528145 -16.099625 -0.91454434 -7.356981 24.355854 8.570122 4.05283 -4.5433083 29.90281 -3.8166502 8.59732 -22.157242 1.8695424 -8.358948 12.140375 10.271191

Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins

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1,2,3-trimethylbenzene is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite.

1.6761005 2.9455938 -2.6266525 -2.326409 -0.8724755 0.052261204 -2.486776 2.2533984 -0.33546215 0.6651679 3.0235608 -3.4533942 1.3575994 6.932205 1.2860096 -1.8908725 2.9452124 -1.2461151 -4.59441 1.4965314 -0.4536938 -1.165401 0.39400333 -1.370432 0.4365352 -0.47193477 -0.20332238 3.8401895 -0.983655 -2.9869552 0.35514355 0.46365386 1.4796051 2.7465663 0.26479572 3.8022373 0.64313203 1.6572632 -0.7752574 -0.33053574 0.47293073 2.0875404 2.4055274 -4.3097425 -1.1520195 -0.35289192 3.7572527 -1.2712045 1.4325445 2.0556653 2.2037904 -1.5472554 0.5314272 2.289542 -0.82552886 -0.8747189 -0.3080117 -3.7403216 -1.4675124 0.6281227 -0.0682005 0.06951405 -0.38028395 -0.1179142 -2.128874 0.7803016 -1.3847235 2.6504498 -0.63978755 -0.007251352 0.6320321 1.142245 -1.3668619 -1.8267244 -0.30542007 -0.7226193 -1.9048097 1.6362671 3.9870882 3.0094283 1.166134 -0.9634607 1.8098215 0.950092 -1.4127604 -0.6257631 0.7731157 -1.5844548 2.010455 -2.314527 -2.0213773 -0.9279334 0.5918483 0.34940502 0.189277 2.0978825 0.5586073 2.045309 -2.1816587 0.51810074 -2.1173925 -4.7294703 -2.2591658 -0.24708892 1.688644 0.35720623 0.301678 -3.4143674 1.6077713 -0.2978077 -1.2507025 -0.3045074 -1.6624504 -2.4625661 2.1922662 -1.7872591 3.0808113 0.6272878 -0.5849155 1.837681 0.6794607 0.860638 -1.43649 -1.8498914 2.633596 -4.062591 2.2821522 -0.3229182 0.36011872 1.4755918 2.4650943 0.94792694 -3.7499244 -0.095068544 2.1895368 1.1327734 0.102638155 -0.037851572 1.9423155 4.5069413 -1.1572162 -0.94639206 -3.2733052 1.0576551 4.363749 -3.6474352 -0.8561946 1.7079124 -2.5465183 0.60241944 2.1641243 -2.0339727 -6.726354 1.086012 -0.6104732 -0.80337363 0.7852457 1.1579205 -0.32863945 -4.0629907 -0.6056213 -0.4230382 -2.755049 -1.3658961 2.0786564 -0.64392114 2.297615 3.7069812 -0.96864 -0.47618395 -0.41423282 0.011721067 2.866974 -0.06361062 0.34579763 -2.131996 2.6974316 2.118116 -1.133079 0.16435635 3.3860383 0.67219186 -1.6807007 -0.41892388 0.53568184 0.2518312 -3.7863526 1.5267949 -0.82016766 0.71279454 2.4698954 0.060374483 -0.99088997 -1.8119749 -1.943022 -1.881038 -1.1472589 -2.0183403 -0.00019073114 -0.20850658 -0.2062144 -2.83851 0.23356046 1.2286286 -0.52138245 0.8560576 -0.17743152 -2.0358436 3.4403577 1.6635153 -0.94052696 3.5373166 0.67333794 1.6700248 0.86884856 -0.39439067 -0.24346223 2.8814008 0.40001833 -2.0778108 0.22583102 -3.0003393 -3.7107682 -0.7882383 -3.278102 -0.44096118 4.058652 -1.2250125 0.44254506 -2.7974925 2.3262682 5.5864615 0.37506852 -2.0372608 -1.2574844 -0.539106 -1.6440139 0.44937453 0.8209019 -0.23815748 0.70390093 -2.0218217 -1.2486814 -0.05894772 -1.6583899 -1.6442994 1.7283574 0.8021338 -2.4837844 1.0982494 -0.978085 2.7463741 2.0340164 -1.5333363 -1.1475631 0.07050556 1.3522143 -0.43767107 0.22659993 -3.4924984 -0.23231426 -0.08987334 -2.4920635 2.0622032 -3.7017856 0.59102774 -0.6221833 -0.7472504 -1.8759153 2.1456802 0.86597395 -0.434161 1.0571804 1.9260526 2.3148153 -4.0517864 1.9968786 3.300577 0.62420785 -0.54706746 -3.424188 -2.848844 -2.4162676 3.3868268 0.8439557 -1.5847663 1.2041146 1.0464112 2.4018588 -0.026235558 0.1295365 0.89119005 2.8213289 -2.850716 -0.41643757 -3.0903015 0.124772154 1.452309 -1.758115 1.4282794

2-benzylsuccinyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. It derives from a coenzyme A.

4.2162676 22.96663 3.367202 -7.947402 6.395037 -29.219925 -4.4640546 15.590249 3.2750175 13.739389 15.411165 -15.691606 -0.8424732 10.934528 7.195311 -8.594762 8.951656 -1.3309258 -35.90526 17.581688 -21.984058 -18.078503 -19.182251 -17.966738 -15.915022 5.4193554 4.4574976 19.723629 -7.44342 -15.9670515 -1.8529845 -0.59023947 4.1933985 15.973371 17.737223 9.391879 5.537996 18.552008 0.76903254 4.6147146 -14.499349 3.4804323 -3.5594687 -8.650003 -21.00125 -1.4913489 9.922236 -0.24816924 -3.4620385 11.510599 22.279737 0.65272665 11.510553 12.096265 16.927624 -4.8293686 2.1652632 -2.0926738 -10.036085 -12.862674 4.1837797 -11.717418 12.488276 16.848314 -7.4857826 1.5178765 5.8273745 1.733527 5.2528796 5.5910573 0.3165297 10.7495985 -22.17319 9.352658 -1.3798145 1.9864014 -19.095358 10.431823 6.1471877 9.641151 -7.9988203 -10.6392975 -0.5288774 9.431796 1.4244671 -4.583114 13.222373 5.838119 17.761982 -9.537654 -4.6779246 -5.138533 5.825254 5.358194 -6.0777993 0.6037108 13.209156 -2.7914274 0.8330649 1.3251969 8.984502 7.8504734 -13.624599 -4.888097 1.1374825 -3.5211618 0.16812108 -1.3304162 6.957636 21.464968 -17.933235 -8.059557 -14.129045 -3.1474328 15.1253195 -5.0937786 -0.03537847 3.6330974 12.673997 14.502499 15.227138 -1.1378726 -27.66399 -0.9681019 13.890863 -22.112362 29.414516 17.97348 -3.7182183 18.446585 15.338006 2.7567894 -21.018723 20.28231 28.59077 1.1000401 4.9858136 -2.5198684 28.327501 16.571651 -2.5012293 -5.634113 4.552573 18.997103 32.131886 -25.452524 -6.394535 25.2181 -25.123732 5.5519314 20.04603 -3.1806862 -28.86525 4.818468 -7.507263 5.986507 21.985806 20.469553 23.82333 -15.019052 -15.376937 0.7448711 -22.9723 -11.424995 8.374723 -13.47053 36.51235 11.966298 -16.31715 -4.0358033 5.118405 10.548236 15.968878 -6.016989 2.6090114 -8.4671335 27.661797 9.939188 -5.579057 -5.6286755 6.089267 -3.9303055 -9.564171 -1.1244743 17.641668 3.0971992 -5.6318407 -2.6620772 2.4228432 -1.554796 20.255638 10.591076 4.1981945 -7.9010887 -7.5090876 7.086106 5.2327437 -3.0210912 -2.9864223 -3.6454413 -9.016802 -14.139767 12.739334 17.379522 2.5315294 3.4587474 3.9537208 -3.691066 15.533795 15.403965 5.903622 7.764319 0.37673807 5.3558564 4.0673285 12.4959 -9.001684 9.411658 13.296469 -2.484222 -2.9823852 -11.393676 -10.29377 8.3368845 -19.646252 -9.626191 -3.3043294 3.0926256 0.7926606 -2.3707376 0.9245282 16.189835 -6.8527765 -5.5236435 -1.2157174 2.3735003 15.711563 -3.8059053 -3.5183897 -5.6884665 6.163548 -0.7186995 -3.0046217 -5.1267114 11.858484 -5.279567 1.1306202 -9.550383 -6.917215 -1.1968311 15.317666 11.444526 5.5241346 0.32174933 -5.324535 8.354114 6.6756077 -21.922007 -3.9896927 -3.8646424 -4.0352073 -10.962365 -5.9803524 -1.1532104 3.2002642 -4.2434483 8.509935 3.4042282 9.02011 -5.5551066 0.53594255 6.084936 13.625008 1.2197948 27.394117 2.9701955 -2.8797941 -11.348498 -2.2776525 1.4908023 -1.3581594 -9.252234 -9.07866 4.0774317 13.732339 -11.669259 2.4596648 -6.134835 10.990384 -7.083637 16.62655 -4.8544545 17.208456 -8.416276 1.6651103 -19.33302 -2.4776163 8.12956 8.024216 9.193311

Macrocin(1+) is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a macrocin.

-1.5005718 12.619846 -4.280983 0.24725613 -4.400144 -23.783928 -3.7223725 -0.7840958 13.053032 15.040942 6.2831535 -8.676149 -13.82766 27.596987 11.016391 -1.5477803 17.434742 -8.432198 -45.103905 18.401482 -11.675787 -31.041475 -18.44823 -1.1794858 -15.050959 7.226038 -2.5155735 21.426624 3.974858 -17.064087 6.9465747 -7.251242 -1.7889184 18.072903 34.24213 -0.5154731 -8.798881 21.678352 -8.742404 -6.3159404 -17.047081 9.4027195 5.421283 -8.169617 -3.8942442 -7.9911013 1.0285895 2.8037832 2.6756623 31.444471 14.398499 -13.501642 21.275627 -1.4190125 20.743736 6.471686 -11.012403 11.550832 -11.459818 -0.21729681 8.244335 -9.464676 -4.208121 22.148472 -7.834699 -5.6522417 8.450484 13.565584 3.4265988 -15.16073 -5.0757856 4.1876864 -21.74005 6.4866376 6.2042556 -10.545442 -25.068537 22.9538 4.897246 13.2786255 -16.530779 -6.3854 0.12481195 10.966847 6.7596993 -8.550054 13.468993 -7.160817 18.78448 -12.950737 -2.2997136 5.88422 1.5313237 -0.0050875843 -8.192649 2.1072462 6.3426843 7.3757577 6.0835266 -11.535501 12.781011 -13.51992 -21.085123 1.430523 18.592186 11.769095 -2.0946896 -12.384791 -4.94655 12.550647 -17.354649 4.7588716 -0.4476815 -6.102156 26.393398 -12.689068 0.6106337 6.4968057 16.529593 11.812209 14.84019 7.5249248 -14.852865 -4.610073 16.685385 -40.963783 31.439074 9.653987 -20.257118 18.290709 8.014188 2.2224586 -26.741064 23.65697 35.23476 10.573636 14.805308 1.8432267 21.464966 27.999638 -11.643996 -2.9818723 -3.1271038 4.65516 25.232656 -7.058015 -11.547722 24.034912 -23.456625 1.1278391 9.654008 2.7865953 -26.4871 5.54356 -3.6930385 2.3691175 28.127815 12.047792 26.5232 -14.133691 -27.810259 6.0760593 -14.768195 -2.128747 6.9903727 -2.99565 39.182594 19.566565 -24.69748 -3.214359 14.947053 25.545135 7.837031 1.8961583 -7.2883945 -4.516813 14.039516 19.056986 -3.9906082 0.9342103 -14.991604 7.221136 -18.84557 -3.2404027 3.4532757 -12.522516 -6.470412 -2.203115 6.9261985 0.19615225 8.449099 11.74145 3.489398 9.374827 6.672973 5.8380747 7.06251 -0.024116725 4.7380795 10.154587 2.6045144 -6.281679 9.914 23.534828 11.070677 2.8586655 -2.157903 -1.2354679 -0.10539337 10.373862 2.8452334 -2.685488 -6.363341 -15.275326 -6.179328 11.1664 3.607366 2.0771585 0.2246446 -9.960742 -2.122668 -9.518419 -1.722775 12.505053 -10.008976 -16.947828 -16.620476 0.9788628 6.057076 3.679003 7.058796 4.98863 9.404116 -2.0524821 -4.407291 1.336051 16.69447 -4.8122683 -20.799547 -17.253584 -8.551876 -3.5839913 -5.812699 -0.78867376 6.092833 0.34162933 3.0466063 -4.8186693 -3.8645506 -12.868646 10.359209 6.8110423 -9.165544 15.586478 11.399239 12.002964 8.021618 -20.772814 -7.9513702 6.088571 -14.945119 -3.5710132 -9.26756 -7.1282563 -4.1483145 -4.112231 9.090548 -0.34767714 15.51509 0.99991345 1.8880692 -9.077093 -1.135547 1.9989568 20.219591 8.970775 0.23090506 -4.190906 8.833908 1.5203799 -12.881854 -9.7322445 -0.81864125 11.709371 12.172765 -16.952011 -13.43929 -7.0890174 24.381895 9.639018 -1.153044 -13.190722 33.60589 -5.0873203 -0.50691956 -26.587671 0.9634004 -7.6729546 6.5128245 12.488926

9-HETE is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has a role as a metabolite. It is a conjugate acid of a 9-HETE(1-).

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Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has a role as an epitope.

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N-(2-hydroxyhexacosanoyl)phytosphingosine is a phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl. It is a N-acylphytosphingosine and a secondary carboxamide.

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3,5-dihydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It derives from a phenylacetic acid.

-1.3812996 0.7265955 -0.41149005 -2.3511255 0.64317715 -5.082695 -1.2416502 1.9797719 -1.6153204 0.9221715 2.5173023 -4.825068 1.1098183 4.1140466 3.454856 -0.4665423 2.5843282 -0.07200593 -5.274065 2.461135 -2.4214778 -4.171384 0.5249159 -4.820422 1.5708182 0.68637896 0.17513289 3.3795848 -2.3030715 -2.0790591 -1.4104095 -1.6244102 2.1634493 2.6353455 -0.8769646 2.6601284 0.18567927 2.2230697 0.4183249 0.94003046 -2.5417626 0.52975017 0.7823374 -3.0700312 -0.67673814 -0.54158616 3.462025 -1.1064198 0.6962277 4.5907693 2.6721764 0.6394306 1.6034107 2.9717104 -0.54534125 1.5551889 -2.986195 -1.8070023 -0.5861244 -0.69456565 -2.047617 -2.432925 -0.047830164 1.2525253 -0.59265023 -1.056118 0.57538813 0.12845095 -0.6953704 2.0400689 2.5740404 1.3057249 -0.83321697 0.5253075 -1.76495 -2.8578377 -3.0195096 4.0559225 3.1535761 3.04498 1.094701 -2.7311718 -0.6091261 0.54337335 1.1350992 -0.694064 -0.36174202 -0.021316856 4.311258 -1.8071033 -0.52292794 -2.2645671 -0.5860297 0.28268442 0.8426551 0.27499166 0.52212584 0.25840294 -3.8476455 -0.29163823 0.616708 -3.4735863 -4.327515 -1.9433507 1.8903161 0.41177288 -1.0021745 -1.9117633 1.051253 0.17128696 -2.189937 -1.3550011 -1.8651323 -0.63250005 2.4124596 -2.3659682 2.2399924 -0.5788212 0.73701966 3.938791 1.9247679 -0.07990937 -3.0122828 -1.7750599 3.7660596 -3.4423609 2.165326 4.393271 -1.0486841 0.22430135 2.0075376 0.2750621 -3.9320273 -0.82556444 4.901757 2.527962 -0.70816904 -1.08673 4.839143 2.5187693 -2.4406893 -0.3428843 -1.1277974 2.657419 5.9419217 -5.414095 -1.4531165 0.22663207 -3.4252727 1.7011837 4.5114126 -1.9945049 -7.1626444 0.7756135 -1.6959424 2.1594634 4.1580834 1.3013525 1.3878388 -3.6325867 -3.0072622 -0.22183432 -0.8069636 -2.1118622 3.167324 -2.3831213 6.472708 1.54789 -0.8888928 -1.873046 -0.214382 1.1089871 4.338821 -0.543675 1.1770765 -0.99760634 3.4521103 1.3163092 -2.6656961 0.727289 3.410882 -1.2018862 -5.043164 -0.85745215 3.6102679 -0.11967479 -3.3647282 1.1143321 -0.6681548 2.2758048 4.4632926 0.2553526 0.8171966 -0.20260486 -3.5794623 0.20004106 2.588948 0.0797362 -0.23383328 -2.1168647 -0.7436795 -3.615545 1.339784 1.5120519 -2.0003953 -1.3859925 0.13035406 -0.7516985 2.2515936 2.10081 0.19742197 3.236078 0.49314404 -1.3414793 3.390867 -0.36806923 -2.584093 0.38976774 0.9421448 -1.8045912 0.27390486 -2.553929 -3.6576371 0.5640382 -4.215554 -0.07736352 2.3180687 -0.19813883 -1.8653026 -2.3844895 1.77785 4.3152986 0.48255458 -1.5223393 -1.7781178 0.62627953 -0.15919545 0.8601848 0.119714126 -1.2865899 0.75144815 -1.384485 -1.9413258 0.84497654 1.1199898 -2.3628902 0.9101937 -0.3449514 -1.8836033 0.24157819 2.226507 3.4853287 -0.72526914 0.75696355 -2.0328205 -0.82049716 2.435112 -2.294371 -0.25905907 -3.5711908 0.47462356 -3.7776747 -2.652109 1.7378442 -4.616585 -0.16603372 0.6607011 -0.27370316 0.58861595 1.5777905 -0.019988656 -0.5211907 0.7516767 6.3018537 4.5532594 -1.2868283 0.7074294 2.219622 -0.5293572 -0.7363965 -3.9894707 -2.7425752 -1.3316691 2.0351202 3.838109 -2.6244166 2.3200574 0.13973661 4.213293 0.2746637 2.858076 -0.6937543 3.1784866 -1.1950116 0.11235592 -3.3341975 1.8187847 -2.0169306 2.2122002 2.0850134

Citric acid-d4 is a deuterated compound that is citric acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, a tricarboxylic acid and a tertiary alcohol.

0.026401829 0.22687657 -1.5322185 2.8826077 -8.16544 -4.7904005 2.843939 -0.35376263 -1.7773652 9.853976 0.15280075 -2.6616468 3.2778275 -0.11434745 -0.50230294 -0.044671725 7.95944 -1.7179574 -8.315236 2.9362748 -4.191576 -4.225612 -0.073227055 -6.597417 -6.6473126 1.5435212 0.68494296 6.148427 -3.0144465 -5.286273 -5.3944616 2.9991198 3.8512878 9.725605 1.9764242 2.579732 3.0343895 3.5474653 1.4342359 7.9677424 -3.5796058 -0.95128286 2.7039127 -0.5627276 -4.9529724 1.024132 4.1424503 -3.7868047 -7.73949 -1.8100218 7.399337 2.4425817 3.8112454 3.078385 6.218167 11.370432 -1.0993255 3.4013782 1.6946481 -4.55557 5.7975445 -7.9509025 3.1745472 8.991298 -2.2891629 1.580367 3.9458303 1.0954524 2.3429205 1.9943755 3.441052 4.7418685 -9.4120655 1.1355349 -2.9162724 -2.3896961 -0.056770563 -1.06458 4.779728 -0.16040613 -0.7649859 -1.848286 1.0990548 4.4180975 2.0557256 -3.7445061 2.0389123 6.9466524 4.3572917 2.7588377 -1.0018314 -4.9649577 0.33799368 4.477106 -4.0274425 1.9979887 5.914421 -2.9159956 -1.4762406 3.916558 7.1569934 1.3331068 -1.7674831 -0.31283635 -1.9661905 -0.3963256 -4.1286364 8.053294 2.3165758 9.076553 -2.4675775 1.3024812 -5.0260997 -5.6888237 -3.2518926 2.5711417 -1.4823868 1.6152371 1.5661767 2.3658657 -0.7914996 -3.23975 -3.2112758 -4.5526342 -2.6183074 -0.2726165 5.7569637 5.731915 -1.8609562 8.337495 1.1202544 -3.0338244 -7.1841583 2.303116 5.7667336 0.5248437 0.91412044 1.5637095 7.7662277 -3.7270024 -4.9386654 3.4008076 4.6123657 4.456666 7.039986 -10.516275 -6.1988883 5.0279284 -2.971456 1.2172763 -2.7137513 -8.436898 -1.5592027 5.564228 1.8297936 3.8887873 4.0589323 4.6642075 2.7122016 3.3966942 -0.28395474 1.5286932 -4.735074 1.0029328 -6.470363 -1.8942711 11.530436 6.706896 -2.2895308 -3.7785215 2.1129863 3.0967965 4.6032076 1.4061333 4.1612897 -5.174715 11.660187 4.961322 -4.4141073 1.4481285 2.706799 -1.718401 -2.68439 -1.1864594 2.6015992 2.3725717 -7.0078464 1.9908822 3.40217 -1.6226892 7.9960184 2.6726675 5.5260963 -3.9656034 3.9421756 5.4041486 6.505838 -1.5760632 1.8818648 -0.59039485 -5.227535 0.6165841 4.024736 2.9073317 -2.0293334 -4.1913457 2.6708176 -3.0829277 4.026729 1.3928305 4.184716 5.7184353 2.8973763 3.0661268 9.362368 5.1270475 -6.8048224 2.4753294 6.8572965 3.2135339 1.2280929 -3.4440675 -3.1422808 2.0264227 -9.135134 -6.8377604 -2.6959586 3.7648673 1.9720945 2.1361074 6.2732 9.094153 -1.2217112 0.043241583 1.2539573 5.4229083 -0.59080815 -0.1324207 -4.1286325 -5.3066316 2.0838964 2.3657963 -0.7554354 2.3751094 -2.933156 -3.096092 0.3946279 -2.2037876 -6.2569413 -1.9197327 4.9001875 5.929097 3.0360315 7.4380145 -4.311806 1.5614727 1.6447645 -2.6983075 1.2209136 1.3546113 -0.6335105 -0.12680787 -2.925984 -4.2026396 0.55637 -3.7724025 7.029465 -1.0591149 3.679729 -3.4086082 -2.834066 2.8358185 2.1394198 4.8229403 6.2813597 -2.4592 -6.620994 2.8059464 -4.561292 -2.0656695 -6.7225223 -0.85069126 -5.8165584 -3.1616175 2.295761 -3.1215684 -1.2298188 -1.5593684 1.0074801 5.7451344 9.872154 -4.163524 5.965182 -3.2751644 -2.7765985 -6.612917 -0.004023649 9.5866165 12.297124 -0.41860023

4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide.

2.0689058 5.811699 -2.855348 -4.3667226 -2.6270475 -5.685672 -4.8271837 2.5546997 -3.066628 5.9161897 5.7445893 -4.4247155 0.95207614 3.1335695 2.7337856 -0.58383685 6.4531217 -0.62020975 -7.618591 7.1376877 -4.989893 -4.5020585 -4.8680835 -6.711779 -3.9095192 0.22250491 1.2268171 9.671008 -1.6697596 -8.155197 1.8061655 -0.29608306 -0.7631547 7.1413236 6.3956237 2.8709717 0.7645413 6.2574906 0.5778989 2.655302 -5.4632134 5.74214 7.201989 -2.5479355 -1.7772416 -2.705 4.180557 -2.9897335 -3.9805946 4.5545793 8.367027 -2.9368305 3.2877212 2.1571822 2.5666904 2.0546236 0.34450686 0.30263352 -2.8651438 0.047493957 0.13817184 -3.0746975 -0.48593122 9.363857 -5.47214 3.1167188 0.6033249 -0.9550347 1.8293661 0.43036878 -1.8849164 3.50776 -5.3547344 0.94932514 -1.405361 -2.5478752 -4.525165 5.9575515 5.6956162 6.7365465 -3.796223 -3.8981123 0.7873203 4.8325176 3.9975424 -4.7607102 2.2939339 -0.80195016 9.115527 -2.7573094 0.504898 -1.5890478 -3.3822224 4.762941 -1.3220683 1.4299887 -0.18492675 -3.2852445 -3.9311047 -2.023045 0.87133545 -6.0978765 -5.557407 -2.1671922 3.6734815 1.8524041 -3.758572 -7.38627 -4.2145762 6.8490267 -4.292458 -1.382153 -3.4397194 -1.6490542 6.102681 -4.505433 2.8918066 4.9411125 1.4129082 5.5634255 0.9271542 0.47458446 -3.591539 -1.8121971 7.707937 -9.4408455 9.374311 7.012939 -0.15378639 5.4541044 7.2581844 2.14381 -13.121019 7.502346 7.2291613 3.0400932 1.0367153 -1.2963442 8.166303 4.4026117 -3.574885 -0.66242516 -0.54686415 3.4681444 5.42816 -8.581111 -2.892785 5.6945443 -5.844494 3.1755366 2.3533392 -2.6101556 -6.409504 2.7547083 1.7762876 -1.9668375 5.5130486 2.4922798 5.6032376 -6.3426757 -8.094937 -1.6515307 -6.8095083 -1.9355371 -1.9540299 -5.7458525 13.431665 5.951673 -6.554784 -1.1859895 0.036402665 0.7118902 5.7935896 2.363524 0.75935984 -3.8864558 4.7570767 6.3651896 -6.6942844 -0.4681868 4.0189466 0.64612794 -6.7025146 2.3984017 4.403791 0.04518579 -5.0627036 2.7672381 -1.8472173 1.2655979 9.149477 1.3081421 3.89045 -3.3355427 -0.7658405 -1.0361793 6.478597 0.91660404 1.9645685 2.5629182 -0.49084005 -3.7498534 1.6807472 5.64706 1.6542306 2.0065887 4.3930273 1.2494985 3.0531564 6.749607 0.22988625 2.4267464 2.1175654 -2.4733453 6.8166437 3.6384313 -4.112605 -0.94996476 1.0092072 1.2440848 3.4738784 -4.035404 -7.738411 0.22742777 -6.0177894 -1.2814014 1.9658892 1.7736111 -2.2670093 2.2351124 0.9486931 5.04255 -0.10042107 -3.099999 0.31919992 5.623235 -0.5282518 0.23099515 -1.7634602 -3.018304 -0.21331279 -1.7954276 -3.031546 1.0469669 -5.5423856 -5.1105704 2.7799816 3.6511443 -6.3832607 -0.59659463 5.494425 2.353289 2.81583 1.8108652 -2.731578 3.4079268 5.7646985 -5.7781873 2.065138 -3.9439344 -3.2850375 -0.9846785 -5.2978077 -1.1935633 -6.1897116 -2.4121962 0.39294505 0.1499035 4.4195466 2.534985 -2.1500363 -0.39522874 0.77894825 8.236078 10.090829 -6.5240006 -2.582229 0.9030471 -2.3992293 -2.8975875 -10.208215 -5.2274337 -2.7252824 4.4406843 1.5118227 -5.163912 0.2658982 -1.8946298 5.6148596 1.1819669 4.9663982 -2.5415957 9.438353 -1.3194393 0.078518815 -9.8177 2.954135 -0.5566158 3.1294777 6.458546

Dihydrolipoate is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid.

0.80472445 0.86199045 1.00916 -3.3314924 -0.2208583 -4.738691 0.76229614 3.076137 -2.5552454 2.7979326 1.2574596 -4.4662266 0.3744464 -1.5923612 -1.719958 -3.3357189 -0.98845834 0.61160994 -2.6769965 2.1429114 -4.9981604 -2.4167514 -4.033231 -6.1125884 -1.3810139 4.5994496 1.6892228 3.544745 -1.9206178 -3.3436491 -2.2321875 -2.7875857 0.13196722 4.0963616 3.012378 1.4629718 -1.6082504 5.846976 -1.4953482 5.4245844 -1.5133009 -3.6156821 -0.89910614 0.18856886 -5.0209827 0.8274442 -1.5147368 1.9159584 -2.219561 2.2195024 2.2378247 0.8970779 1.5279953 3.4023378 2.9444716 -1.6046058 1.40592 -0.562275 -0.3390849 -1.0338067 -0.10022038 -3.2503266 2.5501924 3.9325814 -0.1811806 1.3189491 0.35879415 -0.5481367 1.7410641 -1.2893753 1.044822 2.2432904 -4.454309 0.14035873 -2.4558103 -0.87253463 -1.5860493 0.044505037 -0.374634 0.8789611 -2.6680965 -2.2090993 -1.6034726 2.6446881 1.6515248 -1.0552492 1.4392912 3.637831 1.7938037 0.6227708 -0.5668959 3.405324 -0.21172261 0.69226855 -1.2144024 0.4290647 -0.051974505 -1.2167186 1.0019978 2.1023018 2.8690162 2.8757591 -1.8322874 -1.5029894 -3.768871 0.2821212 0.56407064 0.8499584 1.0750197 4.3652716 -0.72093725 0.7465983 -4.487468 0.32453454 0.13661669 -1.1437958 1.947787 0.45011166 1.8644812 3.8468053 5.032385 0.5393611 -3.1167877 0.17164518 -0.95794463 -4.518747 3.5034137 4.1598234 0.5396931 1.4009846 5.2570276 -2.6939685 -2.5161288 1.8715048 2.7311618 -1.3220934 0.77834326 0.24668078 8.040295 -1.1959999 -3.3013563 0.45980722 2.4384007 4.3096666 4.534077 -5.8154306 -1.4633673 3.9373405 -3.0612094 2.2240279 -0.14937398 0.6234969 -4.176578 0.85541373 -1.0510908 0.27683163 4.440735 3.5714247 5.1053658 0.30694214 -4.6506653 0.585937 -2.0897892 -3.680216 2.1434355 -2.7072473 2.3964784 2.7522876 -1.8427856 2.115874 0.4860968 2.2730424 -0.33246854 0.271484 -1.0106235 -1.3753023 6.525922 3.7127101 -3.7620077 -6.474199 3.1951098 -1.0205138 -0.7814211 1.5063249 4.3672137 1.0065818 -1.350804 0.7220784 2.5789838 3.9779327 4.5552244 6.2096205 -2.0222943 -0.8829012 -3.6703131 1.6014897 1.8180648 3.098772 1.7650312 -0.57716197 -3.990001 -0.51869583 3.7936487 4.1225863 -0.14636493 -3.661536 0.806886 1.0006917 0.83114874 1.8221544 -0.93112487 0.2077135 0.2655474 -2.3760166 2.4768968 -0.29355073 -4.0099854 -1.1285574 3.6236577 -0.91595894 -0.3194059 2.3841283 -2.516862 2.7658293 -8.459867 -0.94331896 -2.937313 1.826984 -3.4189756 2.6855266 -0.8941824 0.07920015 -4.2858543 -2.174264 2.5255136 0.090937935 5.0953574 -0.7619347 -1.2505308 0.6741134 2.1154635 -0.8906152 -0.33693898 -1.9618341 2.102732 -0.65518284 -0.21027891 -1.1080484 -2.6900895 1.6803101 4.2612405 1.7158953 -0.019399911 3.6280549 -0.44957435 0.31321868 3.154868 -4.837315 -1.1173946 -0.8490758 0.41124314 -3.533312 0.7080691 -1.734479 2.3559587 1.4962573 2.5866368 -0.4457527 3.783427 -2.4788413 -3.0729313 0.44248164 4.5956554 1.650801 2.349991 2.430276 0.3497491 -1.3912284 -1.2777915 -1.9012897 -1.7821788 -0.13925025 -2.4744723 -2.66144 4.6645026 -0.628102 0.09226144 -0.6826391 2.4218125 0.21279997 6.6201997 -0.084992446 2.8745973 -1.9446728 -1.5061449 -5.4705553 -0.10383652 0.5676224 4.9188194 2.9750016

Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin.

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Dendrocandin D is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.

-2.8105536 2.9596488 -0.34165022 -3.8956707 1.513687 -6.8069844 -6.1572623 0.79080737 -3.7843745 1.9540014 9.283922 -8.528675 2.945007 10.092883 5.9076014 0.42167383 2.7989476 0.9404594 -10.670703 5.136058 -4.042146 -4.0618143 1.4837343 -7.3625574 0.6755507 -0.3473434 -1.1021485 9.682441 -3.2301698 -2.833956 0.42528155 -3.0934534 2.5352592 3.4283552 0.2933813 3.7236528 1.2664617 2.434281 0.2172271 -1.1928244 -2.4967136 1.069836 0.5631457 -6.6263304 0.12840405 -4.5664344 7.1093526 -4.1784296 1.3713728 6.889416 6.0691833 0.2184546 2.3720934 2.797937 -1.5130335 0.38427073 -4.6152406 -3.7073114 -3.3577495 -1.3552577 -5.3914413 -3.4975798 -1.0989882 4.7927327 1.3018656 -1.0396458 0.48767605 -1.3300997 -0.21396971 4.240017 1.4577389 0.9961746 -0.5206136 2.8205006 -3.29276 -1.6836346 -5.519339 9.3206215 5.6572037 6.5630784 0.38098884 -3.258296 0.10801542 -0.6006444 -0.12347065 -1.6944343 0.8873539 -2.2902756 11.392642 -2.3569825 -1.2675216 -5.801947 0.098981395 0.29358557 2.4976602 2.422997 1.3620431 0.9572525 -4.7282944 -0.010903791 1.1572703 -4.855113 -7.2646556 -3.9962282 3.1885262 2.0882406 0.12557289 -4.8605523 0.98433167 1.176479 -4.432066 -4.8039956 -5.1813693 -0.91597915 5.879116 -3.008034 2.800681 -0.10692438 1.3629622 5.0595813 3.4016063 0.012287956 -5.312687 -0.979234 7.895627 -7.9261575 5.0201035 7.2691073 -1.7410122 1.3478554 4.7708282 1.0608655 -8.560676 1.7100635 7.730105 4.3409567 -2.5570345 -2.5014985 4.945986 3.9050944 -4.1224766 -0.019801766 -1.8187996 3.0687194 9.804478 -9.279099 -1.0479559 0.9048418 -6.4214716 3.2316651 7.586685 -2.9953787 -12.938108 2.9165807 -2.4723332 3.452328 5.433245 2.5606124 1.646255 -7.1597805 -3.8367493 -0.31284463 -2.405383 -4.594496 6.791804 -3.3798707 11.454644 4.5935326 -2.9084578 -3.160445 0.71398526 2.293548 5.0406976 -0.8860225 1.1668867 -2.9575374 6.0791044 0.76304305 -6.7636166 -0.84660345 5.540516 -1.0547577 -7.432989 -2.2813292 5.7500043 -0.6151638 -5.485401 2.9111407 -1.0234677 2.5701747 4.7791944 0.3709225 0.44487965 -1.8635232 -4.8920846 -0.45760202 2.946793 -1.7208948 -0.47247714 -1.634658 1.4076251 -7.1232615 2.6831462 2.6881945 0.9181549 -0.7546132 -1.0280111 -1.0794945 4.857398 3.1954832 -2.2526011 4.3598638 0.6224588 -0.8777215 2.3402977 1.2347733 -3.5117166 4.45025 1.1890439 -3.0687706 2.8178477 -7.283096 -5.4951563 -0.4644392 -8.604685 0.5030513 5.36899 -1.9055065 -0.9225928 -3.2046742 4.015774 8.82236 1.1714096 -3.5753899 -2.125744 1.348384 -1.0956663 0.9312321 -0.07422909 -1.4258269 0.5556035 -3.0959406 -1.1657552 -0.36816412 1.9242427 -2.060178 2.191183 -1.3051395 -3.1607423 2.428457 0.3206897 5.795525 3.5931938 0.014349572 -3.8631947 -1.422015 1.8080899 -4.859488 0.14139515 -3.8578455 -0.4174378 -3.631077 -4.956394 2.8665507 -4.2028403 -0.05262907 -1.1192333 1.1508962 1.6398807 4.2130823 2.1700094 -3.873138 -0.08304928 8.047253 10.768908 -3.0329087 3.9004378 4.4592414 2.2080674 -0.501639 -7.509199 -7.165749 -6.705177 6.81068 7.3374705 -2.9826102 4.568264 -1.3728402 5.5780787 0.35623103 2.0922244 2.6603909 6.7471604 -3.4496427 2.2095654 -4.9429994 1.4245327 -1.2807775 1.2051356 4.0423217

Cis-aconitate(3-) is an aconitate(3-) that is the conjugate base of cis-aconitic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a cis-aconitic acid.

1.963511 1.4981668 2.5767078 -3.348296 -3.7994316 -5.555135 -0.07423936 2.2872872 -1.5430226 2.8886812 3.6117735 -1.7343847 1.1289631 -3.0724006 -1.121707 -3.4589365 0.35829246 -0.43223888 -2.2240562 1.5227028 -3.4934337 -5.032513 -2.4735148 -5.524606 -1.9396813 1.9588313 3.2404747 4.7334695 -1.803525 -4.4299607 -3.8722985 -4.4522033 0.92891157 2.4008942 2.7447293 2.1808286 -0.28436813 3.8697379 1.218741 6.904918 -2.69867 -0.57012725 1.0666256 -0.19321531 -1.8636885 2.5224957 0.102400884 -0.9955162 -2.7192614 -0.56766284 5.696187 -0.023340698 2.210869 4.1860127 2.829029 0.8596425 1.2273884 -1.3830469 -0.7904111 -0.37456045 1.468824 -0.98818207 -1.1624134 0.93345284 -1.622346 1.977232 2.3008971 0.3831715 3.1418157 -2.0810664 3.5897365 3.0711012 -4.932617 -2.1163328 -4.004134 -2.4745216 -4.2773666 -0.5474116 -0.04844101 1.3290828 -2.4439142 -5.093261 -2.2108734 0.6556742 2.5478086 -1.4102776 -3.6093721 3.2656434 -0.92196333 1.178032 -0.7637241 1.8565121 0.21819864 2.942764 -2.7538466 0.7206256 2.182194 -2.4735029 -2.1320202 -0.7614419 3.0790539 -2.0470152 -2.264686 -3.0094547 -3.6776016 -0.78514296 -1.4989638 -2.7032948 1.1825358 2.8466916 -0.60057056 -0.33096468 -3.9209485 -0.03587529 2.041845 0.30030632 1.4645869 0.5163993 1.6999346 2.076243 4.014428 -2.9337938 -0.4509521 -2.4879506 0.22238223 -3.626637 4.103139 3.7786136 -0.1957524 0.9014757 2.3011134 -1.5301974 -4.214015 2.6815886 2.4338434 2.0271828 0.6995457 -1.4078766 7.043803 0.89564866 0.3565124 -0.15355057 -0.9766658 4.4980993 4.3649454 -5.764093 -0.17943653 2.6419802 1.6981375 0.43335998 -0.8622622 0.5790553 -2.7024238 -1.8783803 1.3466635 0.52327937 3.553233 1.1543499 3.3452022 -0.7132362 -6.57637 2.3755472 0.6794368 -3.2299402 0.9341767 -5.1552463 3.24678 3.6301036 -4.003189 1.7349497 -0.3969654 2.4597697 1.441623 1.5058242 0.49019918 -0.8031951 3.3356004 3.3968031 1.1403072 -3.631538 4.1855674 -1.0195926 -4.0420394 0.775269 0.028231636 -1.1637237 -4.6797466 1.7781174 0.48437208 1.9622809 4.57964 4.8739724 1.899197 0.43990755 -3.9453216 1.3454163 4.345667 1.0263171 0.21711801 -1.6478844 -5.3558035 -0.19540301 1.3080842 4.421174 -1.5607474 -2.1731482 3.401048 0.8549544 2.33835 2.427985 -1.3268225 -0.29530567 0.7336469 -1.3564587 4.7211275 -1.7392792 -3.8735244 -3.856544 2.491343 1.8296318 1.1989841 3.3799746 -4.3734393 2.7096953 -5.087043 0.6548108 1.0956933 2.0865567 -2.602937 -0.12436444 0.5150272 2.4535513 -3.2428885 -1.6454719 1.456973 -0.873616 2.6651738 -3.0377715 -2.2115815 -0.33686918 3.2089126 0.44014576 -2.316077 -1.343468 1.948994 -2.338744 0.28328723 2.5949495 -2.301304 -0.22980887 4.4986925 1.5393054 -1.5757967 0.8535221 -1.0065405 0.09858967 3.7451007 -2.0225585 0.8113588 -3.2948582 1.5264336 -4.6527395 0.8030151 -1.5862553 -1.11599 2.0789435 0.70950866 0.662518 2.7512274 -2.5691512 -1.7650777 1.7276986 6.127846 5.7362447 1.3680097 0.7146195 1.6442751 -0.9789338 -3.1313326 -0.81828445 -3.2938008 1.6194777 -1.5627205 -2.8067088 1.1134329 -0.46744302 1.7053273 -0.8134914 0.5970418 -0.22828835 8.063704 0.90285003 1.2380826 -1.4486537 -0.2847325 -3.111468 0.08541391 0.53963566 5.2522187 2.3024075

Tilmacoxib is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide.

2.8054807 5.7648787 -5.0556726 -2.1537027 0.33426878 -3.5915556 -8.578662 3.5835886 -2.3866143 3.6958468 7.034027 -8.202527 -2.3610473 11.20085 1.3032118 -2.912974 5.858523 -1.3974721 -9.451175 5.8305945 -6.5611706 -1.7926078 -2.9665668 -3.3521109 -2.6836088 -0.56438535 0.122970894 7.4678497 -2.1076617 -1.9868977 0.5401036 3.4648252 2.2052002 7.7909756 3.7978294 1.9899429 1.5727563 2.6093187 0.39427176 -3.5763617 -3.2400672 2.347272 4.063753 -2.3454044 -2.257557 -1.6756536 7.826158 -5.5212197 -1.7379557 5.0466533 5.092287 1.7742544 2.2120848 3.5782485 -2.4013386 4.6636 -2.3376067 -1.7454599 -4.8981996 -1.9041166 3.302727 -2.6635528 -1.4620837 2.0281818 -2.7223344 1.5387206 0.653112 4.203335 0.5543836 1.8096843 0.7947378 -0.5377198 -1.4420105 -2.3553138 -1.6694248 -3.463951 -2.8943207 11.561312 9.786802 7.7458653 -0.17564505 -5.0523014 0.094072655 3.67217 1.9302636 -3.1243348 -0.6300631 -1.588187 11.587594 -5.3608537 -3.0738308 -7.606634 -2.853105 0.96093094 -1.1691403 3.9418743 1.8101194 -2.7924602 -4.9725237 3.9673514 -1.385413 -7.8463874 -7.689273 -0.21957552 5.306181 2.5633721 -2.1217587 -2.8773675 -0.9182673 2.6688418 -7.292395 1.3976326 0.8187109 -2.9011853 7.7367964 -5.482096 1.9121883 0.7826959 2.8045444 9.939589 3.7737298 -1.1479495 -6.9669437 -4.420612 7.1785593 -5.221908 9.424819 1.701824 -1.7307711 4.9987755 5.3880053 1.271707 -10.165254 4.9307723 10.30595 2.8216972 2.729965 -3.5277622 3.0985098 8.116179 -2.7948966 -2.134496 -0.92154026 4.992051 7.167259 -3.6420977 -5.8182917 7.4093065 -5.8656864 0.8875234 4.488286 -3.7177355 -6.5426006 1.1147083 -2.1727982 -1.9021494 5.5104523 1.9541694 0.8095293 -6.5518193 -0.9360118 -1.8122654 -7.202419 -1.3935019 2.075955 -5.8830457 10.013505 2.634108 -0.61753094 -3.1408806 -1.7523122 -1.6739498 8.274462 -2.9840767 1.2397704 -1.3195242 2.4129257 1.867321 -2.5507908 2.4191985 4.629249 2.0976207 -4.223281 -1.4301986 5.1325374 0.56218624 -2.7507174 2.2038565 1.1547207 0.68242246 9.247582 1.2086934 2.319083 -2.144586 -4.4191375 -2.8459983 1.8080003 -2.19874 -1.2725481 0.31564423 3.1037102 -6.836946 2.5246513 5.2097573 1.4697552 5.2533092 -0.94966424 -0.6617491 4.952896 6.595099 -2.7702248 5.6549296 1.003309 4.1191616 7.045928 2.9280543 -0.0057319105 0.072581075 -6.026603 -1.1229087 2.8836107 -10.251672 -6.8635 -3.9391487 -3.2272966 -3.5224516 5.0164933 -4.823909 3.4024725 -1.635999 -1.2023032 7.635109 4.001307 -1.7010096 -1.6559291 3.5836637 -0.5550901 2.699156 1.53399 -2.4441257 -0.2952585 -7.6019745 -6.7278366 3.3290112 -4.069378 -1.2894315 7.9321923 1.6397607 -4.694523 -0.8190341 1.9135379 4.974339 7.469874 1.0095644 -6.083869 3.568534 4.2204976 -6.263611 2.4080527 -8.149087 -3.3762238 -1.1843407 -4.351706 5.380716 -8.02887 -2.8260915 -1.8936852 0.40486223 2.5589502 6.7941895 2.6257155 -0.9271639 0.16972828 8.149961 11.859578 -6.4275994 1.0669782 0.6991497 0.54770017 -3.6016736 -8.893904 -7.2666497 -3.8874013 6.610415 3.8297923 -7.28193 1.1081028 -2.9402797 5.8557982 0.55704933 2.3755894 -1.8396081 8.09856 -1.3257837 1.523264 -7.744511 1.3161222 1.7559556 -0.836797 5.751763

(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.

7.254132 4.0747223 -0.8517488 -2.0761657 -2.4640913 -7.413909 -5.4410124 -0.10553885 3.3331563 8.340847 8.663928 -5.604435 -3.5669143 9.999414 3.1835556 -0.42529154 9.800393 -2.7597954 -9.920013 8.026958 -8.079039 -7.815612 -7.806043 -1.0432018 -9.455611 0.9489188 0.71656615 14.860804 -2.4056969 -4.151285 0.3841901 3.0954006 -1.9696488 6.784201 10.957116 -0.8022538 -2.2813396 5.4551077 -4.475717 -1.8165089 -6.433208 2.6412594 11.884959 2.1522298 -1.0469037 -1.9486564 5.3518267 -3.3834426 -3.8214276 6.9992495 5.487943 -4.1803336 7.0111904 -1.0391595 1.6604489 8.112794 -1.7686415 7.565766 -3.6406987 -0.15321702 7.4311876 -6.430951 -3.3111115 9.746574 -5.8001385 -2.3370354 1.6899196 4.057117 3.9133391 -4.1646037 -5.511286 1.1241374 -3.1037486 -0.2750224 3.4790635 -7.105126 -4.3264084 10.895924 5.1276007 5.4861374 -2.8759875 -2.977327 -1.4701817 7.289176 2.0046377 -7.783846 3.3042378 -3.0358727 11.641955 -4.019028 5.7277565 -2.1060386 -5.9384604 3.4362369 -2.6323707 4.454444 1.21362 -0.7630522 -3.7891684 -0.8393481 -1.0339221 -7.837555 -9.450209 1.9905232 7.014009 4.6968536 -8.913797 -9.967869 -5.59937 7.9116035 -11.983994 3.7135072 9.075735 -0.3928931 8.3230505 -5.655843 -0.11724652 -0.1622338 4.9021306 9.019826 4.800199 2.903235 -5.574732 -5.711264 8.4123535 -10.637629 10.3958845 2.268153 -4.649627 7.873759 2.462734 0.9204757 -8.334104 4.142051 6.6136513 2.4624455 9.486622 1.9169263 6.3956237 7.257699 -7.371224 1.040798 1.2429743 2.86689 2.8664932 -1.7614845 -6.68221 8.027422 -3.9946074 0.36814973 -1.4996072 -1.6701849 -1.9768136 -0.7617816 5.5029087 -0.5382074 5.5761657 3.1854153 6.5211678 -2.4319594 -8.021466 0.9108633 -8.606642 -0.744484 -11.4991045 -3.4910634 10.277909 1.0639269 -5.7428045 -3.0162745 1.6210948 3.6328423 2.6289413 0.67622274 -3.09836 -1.2841818 1.1536312 9.855098 -1.2472391 3.061466 -3.5669882 9.543081 -6.7597995 0.74503016 5.0432677 0.7954832 0.48657554 -1.9762549 3.4588776 3.0462275 8.340196 7.812673 5.540722 -4.831278 1.9086436 1.2530131 6.4205065 0.20762622 1.4725914 3.6784635 3.3465035 -0.65586764 7.8310604 8.059908 6.790599 7.263627 1.9213794 1.2665273 1.4591763 8.926437 -1.8248215 -2.3296926 -7.623435 -5.1103587 1.7998161 3.2347093 1.6272438 -6.247624 -3.2061703 0.35949266 4.0765576 -6.5466704 -4.6268654 0.690774 3.531909 -8.930987 -3.7244945 1.4909805 1.2676421 6.9561534 -1.5490186 0.13586083 5.5826178 1.9163258 1.115477 3.7048876 5.1542788 1.757329 -2.3720856 -7.49856 -5.2516003 -3.5369608 -3.6953778 2.1392639 -5.769234 0.15239385 1.4083906 4.344902 -2.9370537 -5.5810256 1.003784 1.6907833 -0.83347744 2.4587302 -1.1347843 8.466576 4.921916 -6.35258 1.300938 1.7220314 -6.013793 2.1281657 -2.642206 -0.020485044 -5.249964 -6.58513 -0.10603731 -1.6596241 5.5997453 1.5387162 -2.0546167 -2.149308 -3.972438 7.4754148 10.977623 -0.9645018 -1.3227235 -5.067492 -0.6249277 -7.56018 -8.53987 -5.774996 -0.0337449 2.195834 2.0218527 -10.072744 -9.747242 -3.4599319 11.428131 4.295278 3.9546022 -4.0850554 13.863358 -0.24646853 -2.4791102 -10.840379 0.20387335 -3.2568755 3.6780365 5.6351295