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Anandamide is an N-(polyunsaturated fatty acyl)ethanolamine resulting from the formal condensation of carboxy group of arachidonic acid with amino group of ethanolamine. It has a role as a neurotransmitter, a vasodilator agent and a human blood serum metabolite. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:4. It derives from an arachidonic acid.

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2,1-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a member of 2,1-benzoxazoles and a mancude organic heterobicyclic parent.

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Formamidine is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, a member of formamidines and a one-carbon compound. It derives from a formic acid.

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Fexofenadine is a piperidine-based anti-histamine compound. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of piperidines and a tertiary amine. It derives from an isobutyric acid.

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L-histidine is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion.

-2.2437158 2.055104 -1.1290054 -1.9145275 1.2087222 -4.175915 -2.5548577 2.2953167 -1.1551441 -0.13908666 1.3639331 -4.047207 1.8673685 2.0790987 0.39578855 -0.5972924 -1.5080109 1.109813 -6.200194 2.9992278 -3.8964896 -1.7204496 -1.7628939 -2.759223 -1.2184861 1.3961654 -1.029341 1.4112843 -2.4855766 -2.7746136 0.1874042 -0.9268241 2.3872554 1.3508242 0.72929156 1.4256626 0.83452475 1.7809885 1.4251996 2.2900412 -1.6774851 -0.66250193 -1.0313783 -0.5541474 -3.572782 -0.19544598 1.195777 0.32739544 -1.2081722 1.4972968 1.8063833 0.6238893 0.9477869 1.5331413 0.95745486 -0.9037237 0.20253935 -1.0479913 -2.053281 -1.7271262 -2.166972 -2.253387 2.8338988 2.9054394 -2.7387369 1.7243929 0.2552709 0.81848264 -0.18921125 0.6385105 0.0608283 3.113759 -2.33177 -1.583365 -1.9307542 1.1734338 -2.4424992 0.02964133 1.0100322 4.226008 -0.5363257 -0.057351306 1.2235801 2.3288584 0.2997827 -0.5644595 2.750088 1.2884514 2.0314395 -0.073608905 -2.2574692 -0.59847116 -1.0636374 0.4490529 -0.7965686 0.9073422 -0.45516774 0.7554438 -3.475677 -0.8350836 0.26608583 0.85788816 -1.9704281 -2.4645143 0.7657711 -2.0788355 1.3610163 -0.68833965 -0.7415696 1.0496784 -0.05007507 -3.5015574 -1.8916056 -0.601027 1.6351191 -1.4011326 3.4659326 2.1118543 3.2049308 2.7565827 0.7870023 -0.3631375 -4.4915423 0.047253735 2.4106905 -2.2259147 4.1271663 3.5743406 1.6542475 -0.06165971 4.4927125 0.86195594 -3.3431966 1.443287 5.06908 1.2331057 -0.49186933 -2.413746 5.7205234 2.4182656 -0.07397768 0.1723279 1.6636678 3.5021644 5.201291 -5.5496397 -0.58076036 1.8142196 -4.4027042 1.3592029 2.616291 0.54805964 -6.0790696 -0.4779153 -0.2987253 0.36791664 4.325825 1.3063391 2.0242405 -2.5098767 -1.1675996 1.7234551 -2.0866773 -2.9594965 1.2000073 -5.612769 5.049683 1.1813682 -0.29006082 -0.52288395 -2.303666 0.11010312 2.945563 -1.337307 0.681956 -1.8379972 4.4371552 1.5322459 -2.0449893 -3.6927383 3.1496303 -1.941478 -2.5754225 -1.1013294 5.6586223 -0.06937748 -2.9284158 0.85623527 0.8433804 0.86131763 7.543092 2.9841914 0.7141135 -2.842341 -2.4030147 0.4451268 -0.090425596 -0.4801321 0.101200856 -3.069157 -0.07942313 -3.7476912 1.7382008 0.2094732 -0.8919619 1.7468001 1.8894721 0.5507416 4.080004 3.330631 1.6585795 2.8830209 1.2166673 2.0873365 2.9181037 1.4665543 -2.3354843 1.9632461 1.116004 -0.48548335 -0.070089705 -2.5046425 -3.1983016 0.38267773 -5.152031 -0.3489382 -0.76086074 -1.7466166 -1.1166166 -0.15322705 -1.753315 3.695124 -1.0479469 -2.1438277 1.3019297 1.3717811 1.194029 0.47506243 1.050709 0.4387844 1.1634462 -1.613009 -1.9256889 -0.10951583 1.4245347 -2.4096875 0.8661369 0.02741003 -1.786092 0.80840707 2.7874064 2.308115 -0.46408054 1.4604691 -3.094876 1.6668608 3.249684 -5.0942965 0.58493334 -0.41174906 -1.0405383 -1.9926776 -1.106186 0.818136 -0.9946037 -0.2547704 1.7596365 0.5956858 2.2373576 -0.19670407 -1.1820639 0.7842941 1.3144152 3.8205233 4.762923 -2.8009841 1.4976287 0.4338643 -2.1747365 -1.9050221 -1.5110152 -2.547121 -1.6368015 2.3346112 3.8809674 -3.2527854 1.0035208 0.027098183 1.5366998 -1.9925389 4.95329 -0.21302064 1.7144314 -2.33565 -1.0342257 -1.6914078 0.12192769 0.30485138 1.9488456 1.165491

6-oxocyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA.

10.117898 20.866365 4.3482237 -6.9640765 4.7719746 -22.953028 -6.5644255 15.357923 5.8853087 14.351489 17.048727 -12.840602 -1.4448234 11.607006 6.374133 -10.0756235 8.11934 -1.430471 -29.44588 13.963941 -22.176712 -18.795208 -21.00788 -14.906689 -17.032665 6.544726 4.167168 18.241245 -7.8136787 -15.41421 -1.4500844 -1.7198302 3.2539778 16.482445 19.561413 7.2717657 4.8548 16.655266 -0.8246103 4.939994 -14.864712 1.8292906 0.2858339 -7.329425 -14.773728 0.6942532 10.354586 -2.8377848 -5.5424504 6.0990705 23.46455 -2.7008333 12.953128 9.570029 17.095457 -2.5363283 2.7060843 -2.2006345 -10.083675 -10.743371 6.96986 -10.348871 6.5935826 11.722647 -4.195498 -0.23421964 7.50997 3.7125773 3.89422 2.5725574 0.8312594 8.811135 -17.86121 4.7995877 -0.6378804 0.4372522 -18.315516 8.189988 7.8916936 7.487198 -8.5295 -12.549835 -1.3886045 7.977212 3.5957272 -3.9704223 11.688586 6.491872 17.730034 -9.587609 -4.3362656 -2.070612 3.7481928 4.752911 -9.146654 2.6452944 14.342892 -2.6317322 2.5282304 2.530676 8.357961 4.2520084 -11.931239 -1.6513975 0.41518256 -4.191063 -0.7831664 -4.682841 6.0031347 20.958693 -18.917664 -5.5515885 -9.917425 -1.5614026 17.357431 -1.0320485 -1.8560681 -2.0843463 14.89763 13.338293 17.785572 -3.8507814 -25.200907 -1.7856692 13.438799 -23.261972 29.609112 14.691891 -1.7180156 21.545715 12.925346 2.2393484 -19.773296 18.607992 26.71576 3.9319143 8.810502 -0.056186147 24.944548 18.127712 -0.12090167 -6.8837514 3.8817916 18.03936 25.226898 -20.183273 -5.0857887 25.599516 -21.03058 2.8466573 14.113753 0.6271609 -23.194204 0.7889532 -5.205483 2.6940222 18.224613 18.559816 19.582024 -11.833456 -12.413914 2.8491848 -22.0571 -10.92491 7.2301965 -14.097229 26.604153 10.83915 -18.620697 -3.785849 5.0130286 10.236086 12.072183 -7.3984194 1.6716189 -7.2303343 19.538784 10.266716 2.5335996 -2.6127398 3.047891 -0.37548566 -8.138418 -3.367291 11.441325 -1.4400038 -3.6047893 -1.967615 1.565468 -1.1102693 15.648789 11.893085 4.625717 -3.3950067 -9.663986 4.2819266 3.7146149 -5.2099485 -4.185733 -1.8274691 -7.3269095 -13.302519 11.76378 19.356071 2.3489223 6.7302766 4.1459017 -3.262155 13.761249 15.64527 3.3241973 3.3559947 -1.2175426 5.3633256 0.89178115 11.041601 -4.059181 6.3071814 10.638336 0.32853338 0.010985926 -10.583817 -9.390082 5.637676 -14.536209 -13.045963 -1.7683474 -0.9465397 1.3608334 -3.9719696 -2.506232 12.710658 -3.280257 -7.1221766 2.0356064 3.1197305 16.686403 -4.825813 0.50192934 -6.1239295 6.580615 -2.3391664 -4.3228545 -6.654283 10.411818 -2.4169648 5.2435827 -4.1807923 -3.2718887 -2.9673717 13.955666 9.435273 7.238287 -0.83549446 -4.1053534 9.799517 6.412022 -20.20291 -2.4231093 -4.9053593 -3.9340649 -7.1841803 -4.816227 -2.2917676 2.9840622 -5.7711773 5.3028884 4.664069 9.954498 -4.3934636 1.7039319 7.5141573 13.92722 2.8277197 22.950872 0.6489472 0.59864926 -12.677843 -1.5442092 2.1843007 -0.1886605 -9.159427 -10.2087755 1.4466498 13.249819 -12.119393 -1.7259386 -7.435324 8.079858 -4.724861 16.215199 0.5006201 16.123697 -5.015918 3.0606263 -18.261301 -2.4143696 7.7866683 4.484905 8.8274555

(2S)-2-methylpentadecanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-CoA(4-).

7.11875 21.392103 4.6079683 -9.991052 7.735887 -26.994095 -3.4809566 17.56744 2.9229314 14.003857 16.764688 -19.28657 -0.63705367 7.0205216 4.475643 -9.500971 5.8251247 1.15468 -36.266396 14.064055 -22.936216 -19.050364 -18.689312 -22.42853 -17.328667 10.279825 4.2713757 21.337439 -9.955567 -16.085964 1.0806365 -1.9902813 2.6116714 18.901443 22.441677 10.340228 0.5430855 24.550652 -1.4590015 6.736016 -13.18246 -3.666463 -5.3644204 -8.702969 -23.56368 -0.69676423 5.728239 2.3176837 -1.7898288 13.820593 23.030617 0.9452067 13.662749 13.503704 19.972048 -8.772989 3.935841 -1.5265131 -7.3601456 -14.329302 2.4558265 -17.901272 12.542288 23.45263 -1.8839769 -0.14008068 5.1933045 1.5494967 6.150431 3.5330472 -0.6442089 6.266964 -23.200378 11.912359 -1.6714467 2.7797208 -17.92547 12.131362 5.6425753 7.2171583 -11.754892 -8.934868 -0.8035704 13.198218 2.9311767 -3.7538757 14.323462 7.48865 22.570786 -13.027695 -2.8534024 1.4453874 9.105854 3.0198414 -5.472811 -0.13467135 14.446652 -2.1295946 8.326929 7.1271477 12.264837 11.463602 -13.8048525 -1.5658817 -4.8386836 0.10713145 1.6293261 1.3380383 7.684108 26.411415 -19.877459 -1.7708354 -15.34264 -3.2287908 14.334565 -4.2614956 -3.0520828 4.479579 16.361635 18.202875 22.052898 1.7556317 -29.03185 -0.53683877 12.262257 -27.42276 31.942282 19.751219 -3.0241053 21.948025 19.329172 -2.4056485 -20.061846 21.479544 29.354235 -1.1253626 10.089393 2.5673015 33.26415 15.014466 -5.6895847 -4.6254954 4.2370615 18.391376 31.899227 -29.599775 -9.749003 30.460163 -26.94659 4.900283 17.000994 -0.25899148 -26.70844 6.2272 -10.031352 6.721784 22.451788 25.328503 29.843168 -11.849359 -17.733074 1.8400205 -25.074886 -13.788183 10.894937 -10.316705 33.113216 16.244942 -17.799301 0.77285516 7.995802 16.382765 10.942326 -5.2691975 -0.6385486 -7.6247797 30.724045 12.826939 -9.517846 -11.863255 2.323551 -1.64013 -8.612839 -0.47796607 19.212662 4.4825654 -2.6234257 -3.8306916 5.776019 3.6778576 16.306528 17.836046 1.4757309 -5.8243947 -4.973841 7.7112894 3.141006 -0.041202366 0.020493131 -1.1597823 -11.201703 -10.5209 14.08419 17.976873 2.8558571 -1.0758264 3.5774562 -3.022766 11.946481 13.936444 2.464993 3.1418242 2.357964 -0.6273041 0.8688561 12.301125 -9.652403 8.075006 16.49451 -3.289867 -6.008786 -6.514715 -10.444894 10.422813 -25.92554 -9.210149 -8.933237 2.2703927 -2.2907214 2.7117593 -0.19756563 13.620989 -10.40273 -7.1954355 0.3167582 2.4656112 22.563564 -3.3991473 -5.079491 -4.2701416 4.731873 -0.9188266 0.99896073 -5.9985685 13.173149 -0.41907942 2.4663937 -10.800657 -6.292694 1.6422564 16.694267 7.050147 4.392279 1.9803466 -2.2898986 6.7817035 6.329593 -23.905848 -8.368589 -3.3616502 -2.6745412 -11.141891 -5.1197906 -4.275775 9.561779 -3.4135392 9.015555 -0.7625172 12.504209 -7.8388314 -2.1779168 2.349287 12.749736 -1.3830727 22.434902 10.001846 -5.0495467 -14.876353 3.735556 -0.7036207 -1.1914772 -7.3651366 -9.260747 0.08317982 16.728544 -8.112797 0.4314698 -6.462447 12.008182 -2.5730722 18.601788 -2.7037592 17.828009 -6.9043 2.755688 -22.154957 0.16029185 7.4676147 8.516512 9.732742

1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate.

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Cinnamyl alcohol is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite.

0.13659209 4.045019 0.36706796 -2.3099463 0.10663372 -4.104091 -4.578804 0.92754537 -3.6791444 2.7461305 4.9501996 -2.6042397 1.3507785 2.8289537 2.3544586 -1.3328353 1.4822065 1.078083 -4.1629643 2.49392 -1.5224202 0.049436375 -0.19790556 -3.605555 -0.9837742 -0.27291 0.7458793 4.555234 -1.0673217 -2.6103804 -0.6937342 -1.4031895 0.24942423 0.4813883 2.3629096 2.2552166 2.2468204 1.3573993 0.13522811 0.08521712 -1.1068206 0.07320784 1.2028369 -1.5634786 -1.3376951 -0.6371065 2.8168428 -0.7884621 -0.59364706 0.46415898 3.3862808 0.7654079 0.8779409 0.49098548 -1.8224885 -1.4945893 -2.0168552 -1.0091964 -1.2029455 -0.52217615 -0.23065251 0.09291102 -0.49071908 1.8754942 0.43061894 1.4499434 -1.2791593 -0.87398523 -0.016940996 -1.4774915 0.36516553 1.2662574 -1.4777324 0.5058949 -0.78985465 -0.82544726 -2.436542 4.309782 1.8892871 2.9684455 1.6714494 -0.6586236 0.89660805 0.68916905 -1.5429858 -0.6175879 0.19081593 -2.2227974 4.024094 -1.458583 0.29273066 -3.1965232 1.6013396 -0.15936242 0.07677739 -0.45869547 -0.7111346 0.36136714 -3.7975316 0.27323383 -0.32497305 -0.9353712 -1.926487 -0.8517936 0.042204402 1.7363458 0.43695554 -1.7857385 2.0232685 0.28558582 -0.4204822 -1.9350057 -2.9569647 -2.9873056 2.5205958 -1.6274338 0.37748381 2.3129463 0.40926316 3.168582 1.9094955 -0.4366699 -0.8300378 0.024265349 4.638024 -4.81727 1.6963279 3.2954674 -0.2500556 0.93614036 2.1049564 -0.61721325 -3.34748 0.26054263 2.4736602 1.5336225 -0.96634895 -3.5851948 1.007796 2.5490131 -1.2744087 1.5844347 1.0998269 1.6273309 5.411344 -4.604321 -1.3969865 1.6372764 -3.0145876 0.7872984 3.9353766 -3.0469093 -5.9417195 1.4279796 -0.35873497 0.271197 0.059210837 0.46372646 2.9156423 -3.7008405 -1.479684 0.4683131 -0.8452391 -1.5313301 3.393783 0.5587336 4.317091 2.6624463 -1.3438907 -0.7258542 -0.15920398 0.8268825 2.331337 0.101102196 0.8355563 -1.1425961 3.0405478 -0.42786914 -3.5339975 -0.28898507 2.8717637 -0.25133544 -3.5356562 -1.0332618 1.5098772 0.27172548 -3.1145253 0.22205028 -1.4960414 -0.17587306 3.2888246 0.17731221 0.16721648 -1.1649584 -1.032366 0.70311624 3.447449 0.08948681 0.8385329 0.80681205 1.5242391 -3.130868 1.0159401 1.2192005 1.1818067 -0.6667619 0.5699909 -2.6444647 3.1942446 0.5372951 -0.36104724 3.4736242 1.9563375 -0.96355 2.265783 -0.4803646 -0.59788114 -0.007312089 0.5805841 -2.2006054 1.080795 -1.945684 -3.3832228 -0.7991862 -3.7376776 0.97824293 1.3409748 -0.43877402 0.24462497 -0.46752816 1.8599643 4.0848002 1.7428043 -0.75482357 -1.476574 -1.4487139 -1.4340502 -0.49024266 -1.6037897 -1.6064141 -1.134412 -2.2666175 -0.8546908 -0.41991574 -0.06377214 0.5263031 -0.4727865 0.01852101 -2.4041271 2.8430934 1.1981652 3.441756 1.1489321 -0.9687157 -0.5404528 -1.2395756 2.7493248 -1.9165968 -1.5495367 -3.0569189 -0.7250759 -2.3054338 -3.3640995 0.09981317 -2.523263 -0.3743118 0.59256274 0.19676739 1.1368389 1.2855058 0.056740105 -1.2962385 0.34627813 3.1452804 2.9520333 0.75805116 1.3381094 3.0725753 0.835148 -0.8453829 -3.811687 -1.4314097 -2.7647214 3.0125196 2.0313237 -0.28987175 2.4269722 -0.58679104 2.490727 1.7489144 0.16931742 1.0597785 2.5269263 -0.26095307 1.7936808 -1.68894 0.7987047 0.5861621 1.0059367 2.375755

QSY9 succinimidyl ester is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).

-0.025074631 15.532932 -10.064664 -6.09282 2.2706888 -22.932348 -20.682411 10.387031 -9.728751 10.193162 22.393095 -21.657738 -3.7314072 23.058094 11.806238 -10.53055 7.5292873 3.2974176 -23.382189 13.990573 -20.850567 -4.21632 -3.7114594 -14.936038 2.5196602 -4.520597 -4.5064774 20.339643 -11.986953 -12.988809 -6.107235 -2.3745477 2.6019835 13.454359 1.5911398 10.514528 0.51324683 11.093663 -0.5330413 -1.4265876 -7.3452473 2.7341652 9.525636 -5.939372 -4.990455 -2.812762 25.972733 -16.517885 -7.900611 8.044203 19.61385 1.8510075 12.41204 11.007817 -8.260056 5.4531064 -12.460988 -10.381014 -16.39789 -2.2283537 3.5513775 -0.33584183 -6.8255115 0.7281896 -10.601115 8.073535 2.606133 5.989375 -3.0232003 9.488329 5.345843 -3.6891863 -1.0059121 0.46018112 -4.676322 -13.380033 -13.157697 23.937937 29.030134 23.171345 4.7901034 -14.964486 -2.2527475 7.175731 0.8064858 -8.632373 -2.6818197 0.5294926 25.780027 -8.3776245 -0.018871784 -16.682388 -11.004423 4.1814904 -4.824742 8.463812 6.307432 -7.9430428 -14.676867 6.527046 -13.814918 -13.858085 -19.646526 0.78834796 9.017781 2.6326652 -5.2438188 -16.955547 2.2544255 8.855059 -23.464275 -4.2540717 -4.3209076 -6.8402686 18.895338 -4.411924 5.772266 2.0442777 1.560288 22.88121 10.48091 -4.414541 -16.080444 -12.410419 23.857553 -15.976168 21.597893 12.880195 0.7493223 11.079141 14.925914 -2.5309393 -20.653 8.919169 17.141737 9.056948 6.6332636 -13.224146 3.5240297 15.482541 -10.584293 -3.673237 0.58062714 8.8172035 26.574331 -5.298334 -9.187378 12.874537 -9.822311 -1.8001534 23.705193 -19.74598 -20.73557 -1.5204015 -6.1623306 -3.6966405 9.173084 -2.1063173 1.4869573 -12.346003 -2.4714172 -1.6946329 -22.815678 -0.97804725 11.943074 -14.316008 27.25632 10.488716 -13.156361 -9.606221 5.216477 -1.6822237 18.82092 -1.6813588 8.627952 -4.466176 14.083583 6.962645 -13.622558 5.809001 16.616928 9.500218 -16.638285 -6.1618414 7.429982 2.8688815 -17.417814 14.552489 -1.1236008 1.5041769 23.018948 2.3725321 7.646748 -1.023862 -17.798008 -10.744188 13.321278 -0.8115009 -5.2556076 -0.52503026 2.1427839 -32.52617 8.895346 13.231027 7.3931656 11.609206 4.229909 -5.417319 16.30359 16.088877 -9.47095 18.2153 3.892528 9.930899 16.054068 2.9830709 -0.9567779 0.3856093 -11.252913 -6.1406446 5.6128387 -25.401785 -20.557661 -9.927299 -12.326938 -7.2845345 20.850622 -7.92758 8.516953 -8.354971 7.388175 26.971115 7.902519 -3.1128068 -3.7773805 4.144177 -4.1927357 3.323409 1.8377419 -4.761622 0.9465697 -21.27636 -16.19478 2.30649 -10.409544 -7.7505865 21.022676 1.9820851 -16.156725 2.439184 6.557955 18.547035 17.927904 -2.5134907 -17.319082 0.11047982 11.204544 -9.513993 4.4908533 -20.735163 1.7441566 -9.085157 -9.763539 13.058424 -17.852585 -7.783418 -7.193481 5.0853815 5.426724 18.426292 7.9700856 -6.1834617 3.6385627 31.27923 32.76778 -13.768551 7.828969 6.6676245 1.2042773 -9.889691 -28.18209 -21.01213 -13.7708645 21.070435 15.682788 -13.585963 13.122915 -5.1998744 17.125628 2.4594836 11.783349 -1.7076068 23.22307 -9.928059 6.8974752 -13.721836 2.631353 1.8146594 8.2284 11.393728

1,4-dihydroxy-2-naphthoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It is an acyl-CoA and a naphthohydroquinone. It derives from a 1,4-dihydroxy-2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoyl-CoA(4-).

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Methyl 5-aminolevulinate hydrochloride is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate.

-0.07225421 1.4009931 1.2834759 -2.6519766 -0.44941846 -2.7052827 -1.1834284 1.2216375 -1.1187707 1.5911589 3.2461705 -2.5426977 0.22140984 -0.7462043 -0.59562474 -2.4639432 1.0921291 0.7447783 -3.0372267 1.5392069 -1.8310397 -1.8978088 -1.0861938 -2.5631125 -0.42396146 1.2827175 0.49683237 2.5184877 -1.5225393 -2.7171497 -0.40109947 -3.599357 -0.15140666 2.815833 1.6700263 1.368016 -0.983561 4.257965 1.2509791 2.9449825 -1.2238672 -1.3933066 -0.7631314 -1.4616235 -2.9902823 0.16077197 0.47798696 0.5884615 -1.0995756 2.8855557 3.0778937 -0.35405123 2.3806057 2.1822329 1.6929728 -0.33643267 0.69698143 -1.3907384 -1.2797691 -0.44875532 -0.18838929 -2.1613185 0.58378553 2.5796847 -1.0445487 0.10109076 0.61636394 0.50837725 2.37366 0.61911 0.14812216 2.28942 -2.2201793 0.84776235 -1.0281703 -1.0733614 -3.3885667 1.5070648 0.7922859 2.87215 -2.2365277 -2.859523 -1.4054794 1.984262 1.7480217 -1.3284196 0.37785932 1.7515805 2.7317748 0.015072789 -0.16409653 1.9550766 1.2660758 1.9819485 -1.1399075 0.48348978 1.6362435 -0.083845094 0.7457899 -1.1703694 1.0626061 -0.5354762 -2.2978861 -2.199185 -2.1578307 0.38382614 0.1595798 -3.4450347 1.2003201 2.5567355 -1.944895 -0.8675111 -3.1872544 1.2094047 1.3567191 0.86213475 0.7453342 0.037023164 0.5182345 1.1142046 3.6566048 -0.38217843 -1.8436701 -1.0700724 1.2505343 -4.895861 3.8341653 2.3975117 0.49316427 2.3905742 2.9781551 -0.6697019 -2.2136178 2.5184567 2.0570362 0.3114316 0.9336303 1.0082438 5.6522202 1.732713 -1.8129714 -0.1017914 -0.46995574 2.0175529 3.4552605 -4.199906 -0.32020977 2.9688017 -2.5002606 1.5807672 1.0862318 1.3490598 -4.1050215 -0.27622515 -0.68798923 1.4580611 3.278236 2.7338753 4.9373846 -1.564333 -5.337393 0.7879475 -1.2681013 -2.5561996 2.0548418 -2.3164463 3.2671692 3.099885 -4.280042 2.852564 2.0292497 2.861526 0.28848004 1.0857186 0.37131014 -0.6562878 4.8074737 2.9050548 -2.3721862 -4.129267 2.4829438 -0.090083994 -1.8479227 0.5427679 2.3157141 0.037729174 -3.308131 1.6573802 1.3096993 2.8514366 2.4581647 4.5281 0.31683177 -0.8870591 -2.3468616 -0.37343055 2.3086958 2.0823236 1.2536776 0.6935947 -3.6296098 -0.2410584 2.113408 2.7974656 -0.080072775 -1.1158234 0.9048861 2.4304798 1.170152 3.226992 -1.438267 0.0018238053 0.6105733 -2.7465832 0.5536591 -0.37150556 -2.858878 -0.90199494 2.9289289 0.1285808 0.40879694 2.8968499 -1.9769 2.0827672 -4.484163 0.61626536 -0.34012693 1.4389503 -2.7996485 0.9115898 1.5569849 1.5879514 -2.8223412 -2.3706427 1.5233809 1.3642195 3.378432 -0.34316018 -1.3865659 0.53119665 1.3612661 0.9514919 -0.39429063 -0.75722766 -0.18917176 -1.9981207 -0.34467033 0.8986083 -2.3590286 1.4430217 2.4218402 0.5220117 -0.59462917 -0.34167206 1.0326867 0.118386075 2.0718744 -2.5889347 0.21757215 -1.6734953 1.3105 -2.7110155 0.45654252 -0.6181465 2.024501 0.41520524 -0.52526927 -0.37585697 2.3388062 -1.0809814 -1.5018609 -0.029079199 3.0976024 2.3120015 2.1279619 0.66534346 -0.37506467 -1.2485166 -0.31671545 -0.5611105 -2.8204434 0.46757293 -2.090219 -0.3106347 3.1059105 0.2286988 1.339675 -1.2560129 2.4494991 -0.3541994 4.405606 0.22314364 2.7690244 -1.874046 0.68270844 -3.471918 0.53304124 -0.67624784 2.0325096 2.4439137

(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.

13.290002 27.357937 9.072546 -17.302368 7.132106 -29.25528 -11.4128 20.620762 -8.291559 22.109665 32.06856 -23.655502 3.7828186 5.7876954 6.0132265 -16.155191 7.780666 10.620947 -44.7166 11.335235 -23.719994 -19.328444 -16.317432 -33.44457 -22.250587 19.237234 5.6934834 32.40537 -16.55889 -21.973671 0.009579581 -10.806949 -1.9873141 21.384537 35.353073 18.557262 -0.6272651 37.36912 -2.5727608 15.122904 -11.949657 -18.546326 -6.21758 -10.1345415 -30.84812 3.923885 5.5625257 3.3300812 -7.528078 14.632697 34.40547 7.5031734 24.79918 19.437092 23.391438 -17.70148 2.0689428 -2.3816638 -7.191449 -17.419115 4.5822225 -28.163383 6.903028 32.75575 6.5986032 0.4329135 7.404235 -0.003979787 11.6250925 -10.919511 4.0092893 1.4926078 -24.252722 13.449472 -3.960309 6.850329 -19.752651 19.075443 11.127294 8.055399 -16.73485 -10.397616 2.4511719 22.632008 5.7252746 -2.5811896 13.431133 9.543387 33.157658 -21.253057 0.4586771 7.9776034 19.232515 -2.3080537 -9.458119 -2.6116145 14.4630995 -0.8925337 11.826722 14.655493 17.164047 14.057374 -18.228765 -1.8790711 -17.554146 7.396076 2.8107064 0.5063105 16.553265 34.329407 -25.367325 2.901695 -27.302546 -8.195746 14.765019 2.1209822 -11.850439 9.532855 24.724703 28.218105 41.56009 0.56876874 -25.01284 0.33722618 23.506807 -51.49452 39.594208 35.100212 -5.3000526 34.66931 30.105885 -14.841946 -21.899363 21.983654 35.203682 -5.0645895 16.011883 1.5156087 43.502117 17.321398 -8.348324 -4.626411 8.308759 23.056267 41.069397 -45.880245 -11.837344 43.10612 -34.7322 1.8237906 16.018875 -0.80375063 -34.46925 5.2872157 -12.71133 9.622803 19.754404 34.848667 44.869354 -12.794406 -28.54825 10.309085 -24.936152 -20.278303 24.584328 -7.9490194 29.366879 28.625341 -23.071213 10.176448 9.700241 23.713953 8.046526 -3.2912216 -0.019888729 -4.8157406 42.354134 13.727818 -15.390179 -19.689354 2.3749444 4.011709 -12.83549 -3.041324 23.474195 6.118347 -7.5141463 -4.844471 12.080018 13.292308 16.20471 31.269165 -0.3710014 -4.793211 -5.401902 11.423792 7.7718554 5.9427905 7.451867 2.7100508 -14.222669 -9.414105 15.308182 17.680912 8.156706 -8.317852 3.8938982 -7.899123 15.13631 9.441417 -5.7712717 4.9013863 12.0181675 -13.370115 2.8412917 4.6818485 -7.4765873 -0.958291 24.547941 -7.8268266 -9.143972 5.830181 -18.245258 12.518968 -44.807 -3.2097492 -15.383322 -3.8781078 -8.414284 9.582292 2.7905593 15.398192 -10.398816 -14.429763 4.4218254 2.3279517 36.081047 -7.0576015 -11.876925 -8.557074 3.7987146 -5.0232615 3.1698627 -11.166373 13.723368 8.019533 3.4933176 -7.6327386 -9.847801 18.36414 25.706348 7.303956 4.065435 3.3225913 3.035842 0.27515596 17.917828 -27.359661 -19.58318 -13.508435 4.5496836 -15.91892 -6.631238 -10.713608 13.445502 -2.764309 12.21157 -6.540018 23.48219 -10.220188 -10.254743 1.1810286 13.999653 3.2691147 17.812685 26.147135 -4.5640917 -14.23108 14.808851 -5.428811 -7.982373 -2.1232593 -15.959814 -0.14597476 26.08102 3.8104362 2.3946867 -12.849764 18.229677 7.8815928 25.592726 4.623297 21.916765 -5.6295943 11.943856 -20.851507 4.943429 9.525005 8.873575 12.332203

Pyochelin I is a pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.

1.6070118 5.2094254 -4.9065723 -1.6614573 -1.0076957 -6.810789 -3.4596417 -0.34969592 -3.7222767 2.8035052 1.4338427 -3.6623852 0.38643995 4.4180775 1.2209738 -1.359546 2.9628453 2.7888126 -3.5590534 5.929935 -1.8695126 -1.8899713 -1.9978808 -2.9842734 -2.0119321 0.73901546 -1.3134785 1.5549273 -0.85130763 -3.3279428 -0.058548793 2.3619995 2.0932894 6.3607683 3.7700558 1.006095 -1.225853 -1.0851524 -1.3912728 -0.49102104 -3.0806477 3.1742833 3.4899023 1.3169699 -2.4687858 0.3011124 5.3539443 -2.7912874 0.0036750585 -0.37555122 2.578998 -0.21556957 2.542243 1.2270952 -2.1422577 2.5335228 -1.0025889 -0.9450923 -3.7690828 -1.5222094 1.1982402 -2.8511076 -0.27228367 5.7094064 -4.761479 0.049307212 -0.75728136 3.5142896 -4.0170007 0.4102883 -0.2779924 5.5778284 -6.0105977 -4.6051207 -0.28152058 -6.1422725 -7.661879 4.832705 6.0601606 5.998177 1.1456506 -4.1117043 0.23391688 5.6760926 0.60654616 -0.35905212 3.0788574 -0.65436053 8.551443 -4.074194 -3.1848335 -4.7733164 -2.788506 3.415719 -3.083434 4.878117 -0.7409315 -1.0120339 -3.2331648 -0.8185962 3.133748 -10.129877 -5.9660516 -2.286368 6.7594934 0.2528224 -2.7084527 -3.5784872 -2.5863862 4.4589005 -1.1469816 -2.4645345 -4.645542 -3.6135628 6.7813454 -5.2403603 3.7612045 1.9580076 0.8741168 5.6699367 2.0641832 -2.8647363 -4.120351 0.8729547 8.611049 -8.510765 9.338854 3.8097813 -0.7877772 3.6528046 2.3827603 0.9912914 -8.919209 3.660033 10.6881 1.1152631 1.2555474 -2.2848368 2.8657072 5.1252146 -3.638167 0.6985339 1.0309917 2.5346382 9.053751 -3.6176343 -4.638629 6.5090714 -6.4943776 2.8428047 5.652291 -3.0438573 -6.686995 0.943002 -2.2724154 -2.8914404 5.4235744 1.7554235 2.642616 -8.961262 -2.969966 -0.9894365 -8.971165 0.5055877 0.06145245 -4.0274982 13.759497 4.957623 -0.5266354 -4.16193 -2.2068236 0.48902225 7.8871026 0.9910706 1.6206046 -2.8172233 4.5570016 5.9207897 -5.3743367 2.2388406 3.6997273 -0.7303169 -6.185925 -3.2575068 4.196034 -2.28699 -2.9932687 2.1419187 -1.1213043 -0.6961156 11.121706 0.22420166 2.6577604 -2.4853327 -3.743184 -0.90928024 3.8328686 0.41512766 -0.33753794 -0.36359423 4.4678564 -7.0887527 2.571873 2.925519 0.81414574 1.6951406 2.0995884 -2.0424552 2.28766 2.72125 4.0928397 4.6150827 2.621045 3.3725734 6.022112 5.1362925 -1.6058617 -0.8800582 -2.351003 -2.45686 5.348059 -8.128185 -2.269582 -3.228164 -6.7056813 -2.8114638 1.8514001 -2.3218968 -1.8409002 -1.4404522 2.3117313 3.8443522 1.9276903 -1.4012406 0.30438852 2.2533689 -1.9161642 1.038212 -0.4201989 -1.8814036 1.2681483 -7.0645595 -4.8558125 1.2707034 -1.9978806 -3.200295 2.4798393 0.21025163 -3.218597 0.9768473 5.382138 6.776169 -1.1458318 0.45626265 -1.450786 3.619626 5.398467 -4.577978 1.0959712 -5.9295225 -3.328292 -3.5768049 -7.278922 1.5739391 -4.6571426 -3.1554875 1.048696 3.279601 5.083369 4.684664 -0.78452015 0.63106954 1.5248516 7.2089887 6.7788725 -3.9237187 1.4654199 1.5303155 -4.629015 -2.8039963 -4.508304 -4.2581654 -1.4948261 4.1779103 1.7930009 -4.415503 1.9316533 1.0630841 3.5539546 -0.42736945 4.5437145 -4.526121 6.461752 -1.1516426 -0.3630628 -9.035507 0.8907269 0.6731902 4.406971 1.7527385

Montanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of montanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an octacosanoyl-CoA.

10.688604 21.466839 8.101013 -15.235432 10.011255 -26.806175 -6.1931324 22.79589 -0.73830485 16.00374 21.251669 -22.280943 -0.8802967 2.3892088 2.8519402 -15.2753725 1.3709294 6.410085 -37.998867 8.8727455 -26.700516 -20.708992 -17.34804 -31.05389 -18.078028 17.808018 4.0582376 24.583426 -14.637444 -19.167057 0.31531367 -7.734706 1.9888271 20.721983 24.405413 13.816268 -3.3139572 35.2271 -3.3438857 13.634938 -16.425304 -12.513302 -3.9841213 -9.622322 -27.665716 0.31923604 4.250356 3.2077796 -4.5155287 13.976168 29.314295 3.1070316 19.711834 16.449707 23.324266 -14.940661 5.0012236 -4.473492 -7.547389 -14.382574 3.0636187 -23.919779 8.981835 26.354656 6.3102784 -0.68463767 5.0308666 -0.17386049 8.168446 -0.8691076 -0.7287353 3.2036374 -22.56486 14.725745 -3.9968095 2.5340579 -17.198133 12.75278 6.6861877 6.1637115 -16.109743 -13.016154 -0.70307064 14.575926 4.7838373 -2.0786185 16.835558 11.832398 28.175104 -14.89134 -0.5857359 8.46827 12.909545 0.7345003 -6.3859806 -1.6888176 16.288046 -2.1073186 12.451016 14.061449 15.6776 14.8649025 -15.272173 -1.0717099 -13.868848 3.9061446 4.2296925 0.2190457 12.92548 31.573286 -22.791296 4.418271 -19.68129 -3.7478828 16.867807 -1.0703688 -3.5031848 3.3441153 20.649952 23.48833 32.42864 2.102692 -33.567013 -1.2525492 15.218015 -38.74103 33.891262 26.217577 1.297772 26.219706 25.735327 -9.8769045 -19.794968 21.80163 30.242579 -1.2879049 14.830435 3.4325447 39.36597 12.273821 -8.948235 -4.1076584 4.7651286 21.370796 38.152676 -37.963745 -10.709038 38.325356 -30.450901 4.254418 18.993496 1.3352759 -27.786612 4.470903 -12.968325 9.599654 23.73795 31.638954 37.71539 -9.629691 -22.856302 5.070059 -26.984388 -19.111572 18.27677 -9.170651 31.070484 22.687618 -22.249752 7.8802648 11.691735 21.228289 8.125643 -6.5709925 -1.3735607 -8.0718355 37.56294 14.178534 -14.418973 -21.574265 3.1089518 1.5020173 -11.288005 -1.9189143 19.531826 6.0855074 -4.995672 -2.348212 10.05931 10.968123 16.201895 26.757938 -2.9171355 -3.1260042 -9.19608 5.8394337 1.7464201 5.316481 3.7852755 0.26286244 -18.044182 -12.275424 14.724144 20.707186 4.613382 -6.957915 3.76969 -2.1494482 12.293544 13.076301 -3.4499881 1.3602737 6.944956 -7.964702 -0.7950047 8.537647 -13.544418 5.6215096 22.705982 -4.755821 -6.549864 -1.90518 -14.705664 11.557612 -37.240685 -7.9735856 -9.109749 -1.051937 -7.2272024 7.693929 -3.0494056 14.695891 -12.772913 -11.292811 1.8087673 2.557953 31.233381 -3.5419736 -5.4095473 -1.2552897 6.2338066 -5.2197065 2.8798716 -9.970375 16.050003 3.967732 7.583973 -9.515125 -7.7334046 8.00816 19.7247 5.1698637 4.2839837 2.3534486 -1.22483 4.8519654 10.777893 -28.16349 -13.627084 -9.99885 0.34397614 -14.28937 -2.7265258 -8.722275 13.69234 -4.95645 5.190243 -5.8040967 18.476957 -9.353311 -7.439271 1.261756 15.831049 2.3524513 20.830343 17.643833 -6.0414433 -18.618433 9.62652 -2.38346 -3.4661844 -9.734592 -13.104704 -3.784427 22.95353 -3.3138094 1.6843089 -7.5773916 14.551956 2.2743888 25.944643 4.105055 20.011087 -4.825898 8.657486 -24.38103 4.9256463 7.98509 11.085524 13.835631

Sesquithujene is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite.

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(-)-vincadifformine is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.

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Benazolin is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).

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Bethanechol chloride is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a carbamate ester, a quaternary ammonium salt and a chloride salt. It contains a bethanechol.

-0.5213505 0.5860867 -0.92649794 -2.3481529 2.4625125 -2.8667865 -1.4884614 0.14536928 -1.781196 0.890298 3.4181643 -4.943725 0.13956985 3.5009177 0.303786 -1.959986 -2.110322 -1.6753124 -8.207126 1.5310051 -0.57571316 -3.479204 -0.09394571 -0.68124044 -1.9136679 1.74722 -1.5744301 4.8516545 -0.8460859 -5.272283 0.8246199 -2.8987877 -1.5458381 1.4609936 3.209294 2.0637054 -2.4247987 5.4283233 1.2874511 2.6012776 -2.5041316 -0.04454586 -3.0792754 -2.1191301 -5.1181464 0.12812363 1.9697392 -1.2632713 1.1976928 0.9364201 2.8412962 -1.6181614 2.8642232 -1.4446173 3.439015 -1.5253094 1.333596 -0.29926008 -1.6211125 -2.8941145 0.045477238 -3.1835895 2.5430877 2.906908 -2.0437758 2.8224902 1.8126148 1.0279336 -0.1888474 -1.3086704 -0.3525337 2.7677155 -4.384029 1.232302 0.009486496 0.8160136 -4.222891 1.1132175 1.2697022 5.258313 -1.6796321 0.47086683 -2.7470527 2.8047357 1.317304 -1.8111782 1.4592307 0.94099534 4.075357 0.19383247 -3.5791306 -0.72095513 1.3857392 0.3320895 -1.6306283 2.087141 1.9600838 1.0287852 0.3585412 0.84021795 2.150712 -1.0500048 -0.089806244 0.12744734 -3.5858557 -0.8656331 -0.47143978 -3.1892967 1.3574625 3.2818637 -3.0104203 -1.3220041 -4.4965205 0.070436776 3.831029 4.0661254 1.5259643 2.1843019 0.08877671 1.3761483 2.8649473 -1.228817 -0.95751864 1.5006651 -0.66429484 -8.515445 6.1024127 6.199075 -0.50051534 2.263783 3.471194 -2.2062972 -2.806228 1.532664 1.4063833 1.8949467 0.3835889 0.9174414 5.6885514 0.9509835 -2.4547858 0.6742507 -0.8593776 -0.42368728 4.9840546 -4.1267195 0.39549825 3.2574344 -3.1418808 -0.25582635 1.7834885 -0.72901 -7.0810823 1.3810269 -1.4408174 2.2196555 0.8270726 2.6891117 4.9767785 -1.8582008 -1.648287 2.8374078 -1.1988436 -3.6024601 2.3925495 -1.9951051 2.4886997 5.0253725 0.12873086 2.0256639 2.5675082 5.289989 1.3259588 3.5453947 0.7336115 -0.27599874 6.269507 1.9433877 -3.5827706 -4.7315345 0.9045282 0.27741176 -2.5161183 -4.8602314 2.5629952 0.5340666 -5.5648246 2.4141657 0.20788775 2.3086877 5.9501953 5.9134707 0.48846373 -2.0702572 -0.16070688 -1.271834 0.64168143 2.710228 1.5784819 1.0166581 -1.7399346 -1.0309659 0.18399265 0.024071217 1.6528112 0.3424732 1.2904646 -0.28991824 2.5240405 1.6810635 -1.1919574 -0.45128483 -1.0857608 -0.64181924 -1.5811752 2.4691617 -0.2516458 2.585963 3.278273 -0.049927637 -0.0460355 1.1399033 -1.7595441 -0.031944655 -3.8315997 -1.1591221 -2.3992248 -0.72121656 -0.64406556 1.4464699 4.5068054 3.1618047 -2.4195645 -2.7113748 3.082711 1.4694458 3.5934846 -0.5817465 -2.261547 -0.57042646 -0.7185958 2.2606978 1.2482443 -0.33214867 0.32527986 -1.0491552 -0.96363926 1.1553578 -0.38797528 -0.48794967 0.24402247 3.0869906 -0.04432115 1.4654233 0.73077136 1.6873714 1.535359 -0.47794235 0.10582673 -1.5487862 2.1142 -1.78071 -0.8992298 -2.0141883 4.406081 2.020193 0.7988978 -0.54747844 1.7190671 0.3021997 -2.2009304 -0.9151917 2.4322476 3.1804197 2.5255952 0.2715541 0.6256064 -0.4295054 -0.14255753 -3.3146272 -0.908057 -1.5505147 -0.83433753 1.5079579 1.2485992 0.8555517 2.6343033 -1.1591312 -0.24678715 -1.5838754 4.056066 1.1939044 2.4203355 -3.764326 1.4272907 -6.1183367 -2.603619 3.3711383 1.1289412 2.3103218

Alendronate sodium trihydrate is a hydride that is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-).

2.510535 5.3753953 -0.22059362 1.0828931 -0.7886099 -3.917012 2.7480965 4.192531 1.2229989 5.119622 3.8757794 -3.0559716 -1.7722654 2.1352282 -1.6036956 -1.7742094 2.6907728 -0.18437427 -7.8627253 3.935219 -5.8639765 -3.2721527 -5.1623373 -2.3583221 -4.9374037 2.2248242 -0.9032182 3.5498805 -1.7458067 -2.183412 -1.8340541 0.09231329 3.2590625 3.5419242 4.8097396 1.0871699 1.6483382 4.3993425 -0.5386431 3.26414 -3.7279215 -1.5834311 -2.703009 -1.5476924 -4.9172597 2.851349 3.9718442 -2.212192 -2.5208607 -1.6978136 4.6544366 -0.44796842 4.358597 2.3192494 5.2436867 1.0595255 0.8006895 -0.2874897 -4.016903 -4.4028573 3.1861959 -3.4563987 4.568286 5.6894665 -0.12371987 1.4145913 0.94431466 2.336395 1.3289365 0.60721374 0.86894745 1.9496418 -8.001992 2.463288 0.9328034 -0.23543826 -2.4092584 1.8420157 3.1231956 1.6110371 -1.1591432 -2.6415825 -2.2395496 1.7196355 -1.7382066 -2.7531037 5.4899716 4.2572985 5.6715803 0.7074873 -1.4321828 -1.5212982 -0.2873363 -0.73547757 -4.220554 1.9622257 6.1736374 -1.5824791 3.8025625 2.4642818 6.0605335 3.0552645 -4.5903063 -0.6701139 -2.631724 -2.2687495 0.89683115 4.0007806 4.394599 4.808426 -5.7874765 -0.029277295 0.3238728 -0.9634562 3.815513 0.04334089 -1.797964 -3.335005 1.5496825 1.9641111 5.025999 -0.108059436 -9.943106 0.56192577 -1.4703783 -3.4793785 5.4960327 5.1111073 -1.0361751 5.5949545 3.1938734 0.44508624 -3.8637216 2.661332 6.4459515 -0.8127442 6.57418 0.49331886 6.555527 0.8274355 -1.7582793 0.7772641 1.1022372 3.9125683 6.9910493 -6.1007957 -3.5959594 8.674896 -5.113562 2.4436126 5.4214835 -0.911291 -6.8770432 0.78157645 -2.4516175 4.3159537 6.9596314 5.693558 4.0645857 0.53108346 -1.1425718 1.5998892 -7.7534585 -1.10067 1.2170577 -4.175393 8.604479 2.9097548 -4.063316 -0.5265678 2.8533633 3.8551037 3.2661424 -1.1312624 0.41903567 -2.6673338 8.503094 3.5414512 0.76939654 -1.3934734 -0.08231728 -1.0759652 -2.8227425 -2.8012168 3.1456947 1.4751742 0.60664123 -0.15702102 3.6722205 -0.64087486 4.6960874 7.0820794 1.9785777 -0.91194993 -2.1346605 4.797425 3.6923287 -0.643638 -1.8525487 0.33237824 -4.765496 -4.1731563 5.6613946 4.9140906 2.1248217 1.0419008 -0.1244418 0.8888901 4.1485286 5.7242613 -0.23896474 2.8470664 -0.32470614 -0.29321975 0.533744 0.7637763 -2.8878825 3.260957 5.6251726 1.0829438 -1.8406342 -4.9292436 -0.548982 4.679123 -5.450414 -6.223141 -2.780713 -0.6739038 0.55892026 -0.5914321 1.670714 5.1814847 -0.8939604 3.563858 -1.0542527 0.50324893 4.236165 -1.1224236 -1.1011124 -1.1540782 1.9599943 -2.0457027 -2.7875235 -0.11822045 4.402942 -0.7471483 -0.40960664 -0.07747265 -1.4876987 -1.1109214 2.842865 2.15403 2.3844879 4.656169 -0.083279565 1.3318396 0.02245991 -7.0177636 0.42647564 1.9871569 0.7407907 0.04921046 1.2209568 -1.106041 4.1163936 -2.5704865 3.5216858 -2.4452078 3.0950742 -1.168304 0.12557457 3.3540375 4.6655025 -2.3225274 6.9351172 2.7889414 -0.35771435 -4.115652 -1.636853 0.6599047 0.70167226 -6.1349034 -7.100223 -1.1797884 5.1786976 -6.4005346 0.11868664 -1.8204035 0.18795669 0.9808331 5.240614 -4.547821 5.411379 -4.05444 0.063495204 -5.677099 -2.8080277 5.4825754 6.062163 1.1056371

2-methyl-1-pyrroline is a member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is an imine and a pyrroline. It is a conjugate base of a 2-methyl-1-pyrrolinium.

2.1210146 2.059506 -1.6679827 -0.48639286 -1.2148471 1.5110023 -1.8277001 0.22275552 -1.0135015 0.8903125 1.7091514 -1.1461767 0.39636865 3.2928267 -0.26085767 0.019374788 2.159772 0.40247628 -0.62236 1.2729905 -1.0852088 0.15264583 -1.6531903 -0.45014057 -1.1738456 0.3798875 -0.38659504 2.3822014 0.3393676 -0.38640952 0.8710617 0.9159615 0.7944119 2.0916348 2.1725214 0.29966375 0.5634132 -0.02134141 0.46102583 -0.9804831 -1.0969267 0.33015752 1.5864718 -0.7280619 0.033647418 0.007622998 1.5514705 -1.4011002 -0.57762027 0.32153666 0.8879526 -0.80711126 0.16246265 0.76842195 0.0934052 1.3711412 0.31784397 0.28690138 -1.3508519 0.21456084 1.0838867 -0.8411181 -0.5699321 1.095414 -0.12707824 -0.05627667 -0.5838222 1.4656241 -0.1689469 -0.49660107 -0.09189701 0.60987496 -0.63804394 -2.3171515 0.97104365 -0.51351655 -0.17608598 2.4656687 2.9611173 1.1129671 -0.5041716 -1.1476932 0.5006672 2.1817863 0.66584224 -1.0697976 0.30281833 -1.3175664 3.7071934 -2.3902307 -0.4153716 -0.86200684 -0.74831367 0.045987412 -1.1728541 2.3280842 -0.7232533 -0.26574242 -0.5902189 0.26800787 0.43680322 -3.8204098 -1.8463335 -0.62684953 1.5964473 0.27018428 -1.1269631 -0.84899676 -0.7614695 1.461667 -0.8199715 0.47713575 0.16391373 -0.96127725 1.8209156 -1.731601 0.12997946 -0.11791392 1.0388601 1.9760268 0.03677749 0.3880058 -1.1591561 -0.8579563 2.1921206 -1.9476212 2.9370718 0.18862528 0.28385696 2.315793 0.66571486 0.829955 -3.6718931 1.0525426 2.5278673 0.6106488 1.311751 0.2626837 1.6545942 2.5691397 -0.35771334 -0.73772055 -0.5596067 1.8325229 -0.5370449 -0.8384175 -1.8597744 2.2395139 -1.0227252 0.61322486 -1.2513533 -0.097635835 -2.2488348 0.0183348 -0.047921322 -1.9551547 1.1683005 0.40385437 0.35447073 -1.8572087 -0.5310297 -0.13327697 -2.9766555 -0.651117 -1.0067394 -1.3477786 1.4656973 1.0895499 0.35431385 -0.27433413 -1.2391291 -0.82603115 1.1682962 -0.542417 -0.17960995 -0.25993097 -1.3093781 1.1023574 0.12101725 1.2506946 1.0293376 0.31083867 -0.9375348 0.2253607 1.2748227 -0.45795503 -0.46701586 0.8142971 -0.74882436 0.25100267 1.9860575 0.9307241 1.0954367 -1.4297574 -1.0841284 -0.41725647 -0.042192787 -1.2652322 0.21494658 0.3482691 1.8866792 -0.42894742 0.77772784 1.3081477 0.18174222 1.8920211 0.36386627 -0.487539 0.20297337 1.8664469 0.18855119 1.1936246 1.0359871 0.91700184 2.243196 0.27565476 0.6555606 -1.3144896 -1.1698091 0.79451585 1.7014921 -2.5295882 -1.2539085 -0.73117936 -0.8635224 -1.123747 1.5409982 -1.860028 0.2683683 -0.82676005 -1.2587833 0.17793405 1.5600924 -0.8173945 0.8254727 1.3128835 -0.2824206 0.699584 0.9020146 -0.85117793 -0.38125467 -2.130871 -2.3710024 0.67485386 -1.9900124 -0.666959 2.037184 1.314463 -0.8010738 -0.27505073 0.59887487 0.9410233 1.9841644 0.008941859 -0.87326014 0.8269877 1.6261449 -1.5809306 0.48155513 -2.1289778 -1.9735888 0.57917553 -1.560727 1.11984 -3.1465666 -0.853583 -0.5950959 -0.56212056 1.1657497 1.6869338 -0.069742896 0.644836 0.3925502 1.6562657 1.5897882 -2.8202288 -0.17649046 -0.19824895 -1.2461777 -1.3181198 -2.2971199 -1.5467992 -0.90011907 1.0191921 0.4625783 -2.1875513 -0.97857344 -0.59344214 0.93264717 0.073219515 0.29222554 -0.37107626 1.4055452 -0.15654513 -0.05501527 -2.171145 0.69717765 0.16739562 -1.1708455 0.8982143

2-methylisoborneol is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound.

2.4944265 0.78133255 -0.40257567 -1.3034987 -3.2456481 -0.11771642 -0.37199 -0.5980965 1.9102994 3.565121 5.4769716 -3.1546953 -2.1530597 4.3994956 1.3312138 -0.1727368 7.34053 -1.4057009 -4.6110573 1.5133731 -0.20301682 -6.6707683 -3.5723178 2.15152 -3.0550084 0.81702286 -0.11438536 5.9843483 -0.42206317 -4.624056 1.0869542 0.38248947 -2.273315 3.1438072 4.834363 0.069170974 -1.443381 3.0415294 -3.0136538 -1.2225327 -2.6479332 3.1991153 6.8633213 -2.953022 -1.1404376 0.5299566 -0.48860198 0.03929445 -0.47101495 1.7784116 2.108478 -3.8789523 1.7224255 -0.26223364 0.13438532 5.932482 -1.2162881 4.7536154 -1.1294156 -0.2971617 4.705942 -2.4040182 -1.1992465 8.183542 -2.7704046 -2.9332647 2.1870024 2.7146082 -0.52838343 -1.88719 -4.1241264 -0.6768555 -4.674817 -0.32390147 3.2198799 -1.1463513 1.0437976 4.2133355 2.1353495 2.7078671 -1.0631163 0.071706876 -1.0778964 5.2196817 0.50575125 -3.0208566 1.0756125 -3.3548524 5.041558 -1.9124131 3.055469 -0.34994793 -2.3369038 0.41052142 -0.39911956 4.269815 -0.18940897 2.3686874 -3.1837702 -1.5898855 1.0900046 -5.7180204 -2.2812562 1.0481471 2.8468795 3.5073764 -3.343564 -4.8620777 -2.5949104 4.8977075 -4.357411 3.4061728 1.8557545 -2.0788813 4.315553 -2.692697 -0.10249275 -1.4855345 1.5244459 4.7455893 0.4852441 2.5650263 -1.1069983 0.3313855 4.2322373 -5.1556377 3.587924 0.6742749 -1.1688378 4.591898 -0.19776438 0.15612483 -4.596557 1.0558931 3.8714335 1.7244681 2.0288835 1.9517516 5.0856423 3.9668403 -2.5770478 -0.22123232 -0.468203 0.65804553 -0.18014938 -3.632356 -5.5090656 2.7492669 -1.2760738 -1.2526668 -3.6534138 -0.87777114 -3.2676554 1.0425398 2.630023 -0.7673898 0.8203425 2.2173595 3.1230996 -2.4402509 -1.5829811 0.51160395 -2.5128605 -0.8924144 -5.9893765 1.2036011 5.539409 1.975643 -4.609369 -2.5042143 1.5911267 3.7092671 -0.37266997 0.3339361 -2.3231916 -1.0755424 -0.6307695 3.734803 -0.89645404 0.9515742 -3.3069334 1.887757 -3.946584 0.35213855 1.7896596 0.45642078 -4.2685533 1.9275631 0.9207801 0.69408965 3.7523086 2.4718535 0.64585537 -4.069269 4.251761 0.056650132 3.8070345 -0.44929606 1.2465774 1.5439231 1.8305159 2.8903801 2.0126357 4.0619454 1.5767951 1.8496516 3.3347 0.13237214 2.0286472 2.5810513 -0.0044796094 -0.49708515 -3.2195222 -4.272792 2.2219467 -0.13568872 1.0948294 -0.8702716 -0.31022546 2.4472737 2.3561902 -2.4407644 -1.8954494 -0.61113673 -0.3456952 -3.3975427 -0.6771852 1.2722852 1.1239293 4.080358 0.3493675 1.004235 0.6769105 -1.7711272 0.36741018 1.4091222 0.8906585 -0.4970346 -2.2298777 -6.415638 -1.434087 1.5268209 -2.2356446 1.7740002 -4.105506 -1.6075318 -1.2454512 3.4126647 -1.9233091 -2.858968 0.38619825 -0.01250428 -1.1632391 0.14272343 -0.17905879 3.3294141 1.8646355 -0.758667 1.6582289 0.071837895 -3.9046993 0.8950508 -3.2391775 0.16793796 -1.9505894 -2.5499556 1.533989 -0.6254431 2.752597 -2.3595014 1.4036393 -1.8528639 -1.8602064 5.1278176 2.7405198 -0.63657534 -0.927541 2.052086 -1.7092552 -3.235742 -5.6748066 -1.7815208 -0.49394998 0.9990251 -0.45016533 -2.1927447 -5.618899 0.9177499 5.439036 2.9871285 3.729367 -2.0921097 7.2038555 1.9366245 -3.3129196 -6.228953 1.0570745 -0.80713177 1.6948785 3.1526093

Muconic acid is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate.

2.172832 2.5492473 0.045584857 -2.6488292 -1.9728999 -4.8973775 -2.430089 1.3728983 -2.9519198 2.3673851 5.3825183 -2.7342715 2.9150662 0.20296755 1.2404703 -1.7335967 3.281194 0.61656535 -5.8899446 3.1257699 -0.86618173 -3.393012 -0.2870367 -4.8964825 -2.934442 0.24087337 3.54579 5.678024 -2.3850937 -3.6468122 -1.4388766 -0.559001 -0.25161284 2.9862378 4.9681845 3.5993016 1.4475267 1.5682757 1.8338907 2.252218 -0.22863184 0.77322453 -0.26413304 -0.47650743 -1.713104 2.3109264 -0.4122578 -0.5327779 -1.4044724 -0.2960872 2.5257056 1.8338058 -0.7313318 1.7844731 -0.16027768 0.13800552 -1.887951 2.1551285 1.399087 -1.7611232 1.037047 -0.6484462 0.04887137 2.5302637 -1.9579465 1.1495066 1.8032597 1.5291888 2.9143112 -3.0545874 4.0948834 1.130667 -3.6109483 -0.738964 -1.7902348 -1.1872019 -4.8539286 2.713181 2.1518059 3.8493247 -2.0155015 -1.411525 -0.7930731 4.075918 0.85279906 -1.8746514 -5.3081675 -0.47116852 2.1875334 -0.37472707 0.708197 0.023600444 2.0810194 1.9844785 -1.086833 -0.013887674 -0.4132372 -2.1527162 -2.7723215 0.26227006 1.8396788 -1.2804894 -2.5424604 -1.5883757 -0.70837843 1.7686961 -1.7012016 -0.09769103 0.8606471 0.8574158 -0.26919398 -0.892121 -4.046039 -3.350318 1.1607047 -1.319959 -2.3407273 4.867819 1.5446259 3.9152603 3.1870651 -1.4846718 2.7452805 -1.0539294 2.1546595 -3.9018953 3.7479782 3.4165132 -2.68876 1.4363121 0.6331897 -1.2172945 -4.064489 2.133497 3.0864143 -0.66037303 0.37195244 -1.139667 5.874967 2.7402356 0.7293295 0.4589483 0.5606449 1.5616877 3.314903 -6.641829 -3.2959316 2.8314567 -0.77273023 -0.90997314 -1.3419042 -0.9577603 -2.124155 1.1411653 2.4480345 -0.7630062 0.36197722 2.0810392 4.5031514 -1.555597 -4.453872 2.359953 1.615764 -1.3221508 2.0066566 -1.233654 3.4921386 4.9549885 -1.7421763 -0.110276066 -0.51424783 4.466778 0.35289675 1.9478167 -1.5212334 1.3450601 4.6637425 1.5325446 -1.4617884 -0.8559737 2.4443629 -2.4243112 -5.07502 -0.49245214 1.5817086 1.1121005 -3.6681867 -0.36136496 -1.0435811 0.5293213 3.3638237 3.0949733 2.6168516 -0.9892829 1.5954372 2.7997594 5.4726696 -0.725295 2.2722826 0.5334891 -0.30036706 1.2636845 0.31128085 1.1208143 -1.1018622 -1.6375299 2.3715196 -2.477769 2.4988468 -1.1923964 -0.27195105 1.9417148 2.6380038 -1.7591377 4.0636787 -1.5388957 -0.36054093 -3.3091583 2.0626833 -0.36696404 -0.15065865 4.300618 -4.0070753 2.1030421 -2.6631978 2.5784063 -2.6158671 2.1262345 0.07877463 1.9206574 1.2091672 2.350483 -0.48856646 -0.70071024 -0.5756491 -1.9794126 0.12609056 -2.267675 -3.8347073 -3.2311819 -1.7831538 -0.31603265 -1.0742282 -0.7360225 -0.17710906 0.9002197 -1.5013506 0.48408395 -2.0249608 1.0988339 2.934376 1.4706258 -0.68780553 0.6595718 -0.40896875 -1.9392229 3.798941 -0.7555789 -1.1707428 -2.4008627 0.7179016 -3.1294346 -1.3879863 -1.5380386 -1.64375 1.8534237 5.5127788 -0.3348705 1.3896629 -1.5889761 -1.2461754 -0.61880493 1.7211701 2.584674 -0.8368147 2.9349911 -1.0581186 1.0142006 -0.49433872 -0.80517477 -4.3456354 3.878055 -0.136388 0.50846386 -0.099769816 0.99655426 1.037396 -0.3087306 1.5910732 2.2499404 2.5495958 -0.94529796 -0.051136985 -0.65631413 -1.0167086 -0.9072775 -0.3373616 0.47523463 3.3210032 2.2210364

Beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2 is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage.

-6.442755 12.904213 4.2985144 -19.297777 -1.8785574 -34.567368 4.5364213 7.7031813 3.6011918 4.351379 9.107775 -17.185535 -4.7562118 -5.8025675 -0.42896622 -10.943887 1.3003622 -11.086917 -34.588627 19.202608 -21.69651 -27.416834 -15.108668 -21.005772 -13.638709 5.580196 15.016733 13.823772 -7.2183022 -20.840923 4.391685 -11.8639345 3.2551823 23.69793 20.772705 13.39845 -6.4298053 20.501373 2.6010015 19.94753 -13.166847 3.998447 -6.572781 -2.2128847 -23.05284 -2.4389892 -0.17045355 12.26495 -7.1400137 31.953384 20.008326 3.3832057 11.009238 11.397905 26.86159 -2.9428189 6.032049 14.554455 -2.8620105 -8.026614 3.7260487 -14.9473505 17.326422 15.756032 -18.894987 10.884036 17.505465 9.37798 2.1500776 -3.7155924 2.0330057 15.82229 -27.520315 3.979908 -11.138693 -7.433485 -27.556396 6.6148586 2.264851 16.310137 -28.469526 -16.311125 -12.662691 14.921466 16.440401 -13.51588 4.439413 13.651829 21.320122 -1.4508357 -4.6538515 2.461013 -2.1530817 19.223833 -4.1863813 0.61661416 11.870781 -0.092691064 -8.629388 1.8004138 15.195616 4.27594 -20.257975 -8.857966 4.4112186 -4.8319893 -11.786795 -0.1240129 -2.4121864 18.715515 -19.94458 -4.8648167 -11.791167 3.052765 13.567182 -12.640363 0.3103924 18.059887 11.472348 20.155178 14.012117 2.1660514 -17.65297 -6.7447443 15.21877 -31.093796 37.627823 28.035566 -13.588866 13.91489 20.90478 7.1106834 -27.068031 31.505646 29.948278 -1.7308831 -3.2443197 -4.83331 43.679527 11.115226 -9.287984 -6.3151627 5.4280367 17.358713 38.08211 -31.87757 -10.492443 26.121004 -22.849955 0.1538567 10.437577 0.6451951 -18.57698 12.340354 0.23201442 2.857146 30.746313 16.855335 33.729343 -11.48818 -37.048916 0.10915407 -16.293552 -14.011357 9.05062 -16.38668 45.277157 17.24063 -23.722668 1.3972778 2.914844 21.875578 12.22316 2.8039534 -5.599727 -8.946116 38.82486 33.086536 -25.664978 -28.659527 3.8128672 -2.85034 -18.98613 11.277585 12.857413 5.967804 -5.2179275 -2.885873 11.645386 11.9999695 21.545277 18.921251 8.380851 -4.753574 -2.9197166 5.379487 9.720568 8.498453 6.463862 -1.222028 -12.632982 -7.7849135 9.589073 24.491037 0.16881435 -6.1081276 11.439661 7.628015 8.705378 14.666352 4.67415 -5.033234 -4.8042994 -6.3092027 0.6886673 15.364404 -18.610207 -1.4601326 14.964517 -1.8707342 -1.757634 11.306551 -13.781749 16.576496 -23.410868 -4.663401 -15.179178 13.553043 -11.276257 17.339106 0.76968086 8.5117855 -17.589844 -7.500159 5.078415 6.2266936 17.408195 -1.1849064 -17.380657 -2.990748 5.068497 4.732969 0.6192881 -7.2283506 12.475778 -5.534024 -0.4926678 -9.954203 -13.787501 2.77853 20.186148 9.376232 -5.9997773 11.791994 -3.976518 5.671002 16.18009 -17.681631 0.5896149 3.6179185 -1.9641303 -19.015146 -1.6485691 -2.6914258 6.0399203 -0.7060158 13.114791 14.002809 23.187822 -13.318007 -2.228994 -1.255431 9.277141 11.375015 27.31099 8.979767 -5.9337025 -5.3584247 2.289913 3.932988 -13.833996 2.2725954 3.9177353 8.239335 23.476654 -7.247586 -3.2616706 0.34939182 18.070353 -1.0411168 29.349941 -12.229022 27.165697 -11.624355 -1.7082155 -31.130913 -2.3615918 -2.4301827 18.622889 9.480409

(S)-2-methylbutanoyl-CoA(4-) is a 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-2-methylbutanoyl-CoA.

8.18269 19.127594 6.3321548 -8.075577 5.1544223 -24.478773 -4.65621 14.826382 5.227414 12.698295 16.939754 -14.23436 -1.7560279 7.5754004 5.25763 -10.505581 4.5260987 -2.2048163 -29.754597 12.31225 -22.257746 -17.976952 -18.164066 -15.379157 -17.083954 6.264103 4.1532927 16.898138 -8.060825 -15.221257 -0.6984533 -3.1459184 0.76041746 15.724243 19.316149 7.628867 3.4551394 17.167364 -0.35898855 5.1792984 -13.4835 -0.061042547 -3.7492146 -8.072736 -16.339312 0.8153555 8.413192 -0.13070768 -3.5260553 8.013664 22.370737 -1.8181717 12.504342 10.141612 17.705265 -4.8532763 3.5111735 -1.9872894 -9.764845 -11.549563 5.1315784 -11.858135 9.3715 13.268066 -3.3207848 -0.26051718 8.819121 2.3055801 4.4674554 2.4140024 -0.6257552 7.955363 -19.813065 5.6470428 -2.2825184 1.6532707 -18.765486 6.76798 5.699947 6.3093133 -7.9819384 -9.577078 -2.3386967 7.817582 2.839711 -3.595455 12.362198 8.111407 15.87185 -7.669655 -4.046537 -1.0766522 4.3444557 3.110079 -8.074603 2.4260123 14.662367 -0.42114943 4.4286222 2.6474688 8.872317 7.6062007 -10.003202 -1.0884758 -2.2160695 -4.3214746 -0.15669455 -2.3408055 5.915466 20.990171 -18.089674 -6.783088 -11.621598 -2.1791382 15.50298 0.18966341 -2.2308097 0.6484857 13.981764 12.325218 18.35338 -2.941065 -24.5503 -0.33148184 11.513747 -21.968153 28.64634 15.562293 -1.2708192 18.786173 13.370011 0.4368563 -17.947336 18.564417 23.458355 2.1304936 7.785225 -0.12646009 25.843569 14.582329 -0.9535141 -6.4802074 2.5340216 15.670438 25.728977 -21.706656 -3.775979 24.696232 -20.340363 2.6495042 13.158399 1.2954079 -22.8942 1.3967198 -4.111362 3.0850368 17.185343 19.290195 20.75113 -10.559477 -12.591294 2.4563422 -19.712105 -11.427203 7.7029724 -12.541486 26.899254 11.403904 -18.925041 -1.7820885 6.0183454 12.66797 10.3994665 -6.215335 0.34817842 -7.806668 22.632992 11.451865 0.91322905 -7.28586 1.9219953 -0.08758852 -7.0583987 -2.535288 11.1940975 -0.029936701 -3.3007782 -2.1569753 3.5747218 0.31292045 14.000111 12.909439 2.2478397 -3.3018878 -7.041145 3.1993942 3.4992223 -3.8231728 -3.548341 -1.7742723 -8.544924 -10.567055 11.216785 18.251131 1.4727547 4.4535637 3.8518496 -2.2348924 13.655631 14.130079 2.7415652 1.5472267 -0.87245214 4.7521124 -1.0138535 11.593302 -3.9769406 6.9968233 12.0458765 0.4166991 -2.6566467 -9.13313 -8.906669 7.13043 -16.548582 -10.766106 -3.882711 0.44074798 0.4559756 -1.6783073 -1.1823013 13.488197 -5.6177516 -6.6772513 3.5354385 2.1458302 17.499496 -5.1502366 -1.2086478 -4.697919 7.1002803 1.1884468 -0.29237694 -7.034916 12.406992 -1.4510618 2.7837474 -6.0620766 -3.902848 -2.1037564 13.389595 7.6710906 5.7392287 -0.67239815 -3.0585718 8.107115 3.8141057 -17.847843 -3.6733043 -2.7413454 -0.40292972 -6.9007087 -2.791037 -3.0206523 7.2949014 -3.1862009 5.3776093 4.722413 10.007824 -5.953159 1.2893519 4.968486 13.86868 -0.8627373 22.800964 2.88682 0.72714233 -12.546377 0.4367815 3.1512163 2.5719676 -6.8983455 -8.63288 1.9497411 13.940433 -8.577303 -0.6219564 -7.6202545 7.408735 -5.261354 17.80139 1.2726009 14.637478 -8.143532 2.5320568 -17.563463 -4.663405 8.772044 5.1846147 7.513402

1-icosanoylglycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite. It derives from an icosanoic acid.

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16-epiestriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 16-O-(beta-D-glucuronide).

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Mepiquat chloride is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat.

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(2S)-7-hydroxy-5-methoxy-8-methylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monomethoxyflavanone and a monohydroxyflavanone. It derives from a (2S)-flavanone.

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Cyclothiazide is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive agent.

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Acremoauxin A is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has a role as a plant metabolite, a fungal metabolite and a plant growth regulator. It is a pentitol derivative and an indolyl carboxylate ester. It derives from a D-arabinitol.

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4-methylundecane is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.

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Amfenac sodium hydrate is a hydrate that is the monohydrate of the sodium salt of amfenac. It has a role as an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a sodium (2-amino-3-benzoylphenyl)acetate.

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3-hydroxyisobutyrate is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid.

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Musk xylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene.

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N-feruloylserotonin is a member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has a role as a plant metabolite. It is a member of hydroxyindoles, a member of cinnamamides, a member of phenols, an aromatic ether and a secondary carboxamide. It derives from a ferulic acid.

-2.844429 4.357189 -0.22850633 -4.039167 2.8641436 -9.133511 -6.7901363 2.890637 -4.815135 2.8514533 9.91095 -8.2543335 5.6778955 9.454465 7.7040462 -1.8454114 4.6135488 2.2886477 -12.321718 7.4892035 -5.014514 -5.411319 0.9234842 -10.337316 -0.7033034 0.17930359 2.6561313 11.046459 -5.0707803 -3.9881384 -1.5508051 -2.691772 3.6595674 4.317303 2.3951046 5.41548 2.884766 5.1808867 0.07007789 1.271531 -1.502398 0.7323133 0.120055586 -6.1189857 0.0946354 -3.354589 7.870165 -3.6526282 0.3061236 5.648331 6.895586 1.206424 2.6898224 3.5784507 -1.7234914 -1.480092 -4.8541484 -3.4402747 -2.711812 -1.9886062 -4.6299305 0.1512542 -0.86687195 2.379248 -0.6629434 0.033891976 -1.0125483 0.18981779 0.10863615 0.98051935 2.9995644 2.0056863 -2.5534103 1.4746372 -3.3743343 -3.2062092 -8.778206 8.605545 8.262687 10.308173 0.62589383 -4.0053153 -0.69034797 1.4278785 -0.18699352 -1.5317873 -1.5944049 -3.4968157 9.4483595 -3.3024426 -1.7457436 -3.548426 0.8460125 1.6603496 1.7978436 0.078100115 0.9710583 -0.7335123 -8.104284 0.62344265 -0.0061768703 -4.705066 -7.718695 -3.287588 4.229064 1.968109 1.5511312 -7.883874 2.3307204 2.1579823 -3.4680598 -5.28863 -6.5194454 -2.341203 8.518101 -5.229604 4.436716 1.9080826 1.0874841 8.983293 5.2915206 -1.6495092 -4.988487 -1.6256943 9.484293 -9.883245 5.8308625 6.737712 -2.2414775 4.7222037 6.586275 -1.5346009 -10.056449 1.0388322 9.430959 4.19084 -2.5844123 -6.844789 6.222439 9.453681 -3.9475913 -0.17446211 -0.20143506 5.2184515 10.922332 -10.762542 -2.6006322 1.8630321 -8.065778 3.1391869 8.274246 -2.486321 -13.898813 3.063083 -2.7217758 1.4987891 5.8319335 0.65930015 3.2725387 -9.576339 -4.2913322 1.3585254 -1.4496225 -5.7677946 10.1995 -4.60861 8.73103 6.4510074 -3.5440755 -3.8487344 -2.133434 3.0319967 5.7172823 -1.40542 3.2823794 -2.6646307 5.192857 1.3501852 -6.6493053 -1.1680795 9.871612 -3.0577507 -7.5249844 -2.7337942 6.4661226 -2.1558168 -8.033188 2.5343933 -1.9786615 1.8453666 8.715233 0.33185905 0.9239181 -0.92241645 -5.8533063 1.9299293 6.9419794 -2.2271757 0.17360467 -2.2079878 1.9176359 -10.184454 4.4759283 2.5129519 -1.8089048 -0.99512744 0.15164751 -1.755065 7.5946717 3.197599 -2.5410318 8.445388 3.0907009 -2.9093769 6.712388 0.4480138 -3.3928125 2.5563173 -0.9357474 -3.5615888 3.024093 -4.547808 -8.311768 -1.1671777 -8.666011 1.1400993 4.902706 -1.8020258 1.3444587 -3.560704 1.7585018 9.245624 0.94139636 -4.445023 -3.4102993 -0.4623342 -1.160986 0.12831429 0.29493695 -1.4857535 2.2637348 -4.418016 -2.5720108 -1.7096547 1.8207563 -1.6670955 1.7424474 -0.031159714 -3.1115143 4.8365192 3.0656483 6.858405 2.898356 0.71475315 -6.712945 -1.8618047 4.771181 -7.303365 0.8516963 -7.0151687 0.16052313 -6.56387 -7.765029 2.3705306 -7.8681364 0.9739723 1.8648615 2.192664 1.9825965 2.626083 1.3962163 -2.9680283 1.1970143 10.816437 8.846166 -3.925804 4.4721675 6.1370707 2.2234135 -1.7521579 -9.006432 -6.3316226 -6.8851514 6.8509893 6.235939 -4.5789595 5.42362 -0.042128414 7.0419407 -0.13614109 2.6649992 2.05011 6.5208282 -1.9472497 2.3361588 -3.539987 2.4097219 -1.0589256 3.692013 5.310281

4-hydroxy-3-all-trans-heptaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-heptaprenylbenzoic acid.

-0.8560084 4.8652387 -5.2137346 -15.032488 -7.673908 -6.8338575 -8.350767 8.496833 -7.3078413 12.856113 11.640881 -11.197334 10.646045 7.4116664 7.8718343 -11.660957 8.083836 1.0302801 -21.381655 -8.935298 -0.2570356 -9.830064 -5.457776 -18.096329 -4.7405376 -2.2253857 4.543028 26.997236 -9.168864 -11.764548 -3.306868 -1.8708416 6.317193 4.2389545 13.262468 10.207053 -0.282925 8.258243 1.296079 1.6523994 8.166932 -4.9685397 0.30856758 -13.676778 -11.916444 4.9914365 2.836732 1.8872823 -3.2320015 9.529963 13.318127 -5.798516 14.109485 16.079601 8.096558 -5.167503 -7.6441336 -7.6127543 -2.5672472 -9.894302 7.410694 -10.723892 -0.04208716 15.363977 -7.765238 7.2477584 5.1827884 -4.6262274 11.2467575 1.4599824 9.4521675 6.192191 -17.103773 2.551768 -6.7507544 -0.14262274 -11.838189 5.5000615 10.312873 -4.7132473 -8.522665 -2.0013103 -4.3590827 6.502929 3.49852 -0.581177 0.72355795 -3.828469 12.101249 -3.838365 -2.4676917 4.101121 14.478471 1.9404612 0.82669944 -0.4921779 9.160228 -0.40728 1.5422975 -2.5184615 3.3384352 -4.181169 -14.163522 -8.060381 -5.504959 7.084233 -1.2261381 -3.958829 9.519026 6.2887754 -5.043494 3.3907838 -18.515333 -4.080326 -2.9039915 -7.7966504 -4.527805 6.4255943 9.544506 21.816685 14.548355 1.3626515 13.5299425 5.2210555 5.1673927 -24.167149 14.242681 16.107073 -2.9669707 13.196228 11.568934 -2.4920409 -17.722525 9.2492 16.46122 -1.0630195 -3.5848117 2.7061727 30.096407 16.686886 -12.660728 -0.14884406 -3.418306 12.247528 12.077239 -39.012615 -5.3805857 4.429753 -23.45637 4.0127892 -6.1004677 -3.2934034 -28.009773 11.13081 6.318726 -3.3834243 11.612179 17.75579 24.388977 -12.063074 -23.439436 5.369273 -3.107079 -15.51852 8.327468 -3.55483 4.796488 17.353489 -12.624686 2.9664216 6.084884 14.943921 0.78035986 5.7593307 -8.34662 -5.635527 20.033186 14.99693 -10.711593 -9.695784 4.2143617 -0.7495903 -15.271816 -2.6748815 14.302681 4.4698925 -11.6320505 2.806642 0.5144474 4.5436277 3.3750596 18.63269 6.6643953 -5.019766 -1.1250798 1.4076482 12.948951 0.8399391 3.6214583 6.3605804 -1.9686346 -2.8489459 7.1643457 9.320693 -3.1253834 -4.03933 6.181897 -7.9816165 7.4538713 1.8857961 -11.593912 9.7463455 2.2111552 -15.354806 10.509177 -4.3345666 3.2933135 -1.2691157 13.474539 -4.953833 0.7684087 13.154643 -15.440381 7.0236588 -22.802303 11.122311 -2.9543939 3.6346748 0.05806896 2.482383 3.0880551 7.265184 -6.596421 -10.93927 4.831029 2.1986806 4.0364237 -8.687823 -5.9709578 -12.599271 -2.2856624 3.7444828 -1.8279604 -5.132312 -4.5596375 3.706168 2.6568494 1.148203 -7.8556795 14.833369 6.471756 0.8279875 2.263035 2.0948236 0.38380268 -6.0557632 10.843436 -10.618294 -3.977448 -8.419567 -2.8989449 -19.271997 -9.435287 2.2512157 -3.38431 11.282691 6.220248 6.2866354 7.1958256 -2.9838223 -6.9120884 -4.6455903 7.7605605 12.088909 3.8071616 9.505784 0.68568665 5.193802 6.6848564 -0.73809636 -20.883171 13.877953 -10.868233 -0.5578921 11.912246 -4.2756643 -0.526397 -2.5859568 18.593042 12.854784 14.953822 7.183271 10.698366 3.0466921 0.16881153 -11.021987 5.791291 7.0669994 5.96086 5.9415755

Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.

-4.6928186 8.24292 4.9510903 -1.0270104 0.95037305 -25.710295 3.2908409 -0.71751016 15.267639 6.188637 -0.11837003 -6.4354067 -11.174368 5.873306 5.9450135 -3.218324 6.590181 -12.043473 -29.710714 14.079393 -7.2415104 -20.968931 -14.861174 -7.1086364 -10.831355 2.72336 4.6476097 7.840279 1.9573523 -9.117698 3.1457472 -2.838615 4.4052105 11.748326 20.648579 1.6938369 -6.532922 13.184979 4.241075 0.9726505 -13.477572 6.2463923 -1.747571 1.690024 -4.766746 -0.06054926 -0.749067 9.131569 -1.8631827 27.145716 9.897186 -3.8151553 13.258517 2.8874362 20.387848 -0.1656173 -4.491347 13.217555 -4.131247 -3.3351834 6.832621 -9.306683 2.7062407 6.6838856 -9.010473 1.0913 6.824828 4.848993 -0.98804796 -9.386859 1.9208243 6.1758385 -14.9815 5.025604 -0.41976804 -8.214337 -22.514336 13.552941 -0.75609934 2.9460714 -13.526595 -10.236772 -7.7539062 4.2065315 7.636138 -3.8649096 11.689439 3.5787811 11.065071 -4.002131 -2.226952 0.2593909 0.18431814 6.6540594 -2.868189 -5.145679 12.459587 3.3455873 -0.46842194 -4.809343 12.631867 -0.8463036 -18.252756 -1.2476873 11.14783 4.295893 -2.6658485 1.6314206 2.5604692 7.715906 -10.279647 7.1798215 3.6027129 -2.3845255 18.530787 -12.549934 -5.000652 7.7994413 13.030799 10.665715 11.458989 3.8714585 -14.208607 -5.1946673 9.307697 -24.484615 21.702555 11.285359 -15.6307 11.655938 0.51686865 7.325466 -17.454874 21.980646 27.164736 4.917984 6.0296226 -4.3062263 22.564722 17.800821 -9.411281 -0.45951337 4.3531184 6.6232476 28.84588 -11.615762 -9.922157 21.58645 -16.411932 2.2286973 10.782259 5.00774 -13.379449 6.1671734 0.8652123 6.4893 23.66201 12.967476 26.372957 -6.119862 -24.79747 0.9802734 -12.264419 -1.7594886 7.8910594 -3.9789772 35.308453 10.864952 -15.087483 0.4540726 10.521082 14.630909 11.433041 -2.3744495 -3.9808812 0.21367188 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513093 -13.140028 0.9857015 1.8355093 -4.098965 2.9629598 -10.119674 4.3056984 -1.018239 9.966413 6.763448 3.9217236 7.773481 1.2320725 9.510913 2.8241413 2.0464637 3.1694906 2.9081318 -0.45884264 -2.887283 6.764842 17.16935 5.841367 -1.5654275 -1.6013868 0.5575513 -0.42157987 9.703332 2.9427316 -3.2681935 -8.905583 -4.437826 -6.192312 11.613122 -4.060128 -0.17612535 7.0028186 -7.1665664 -2.204534 0.6950311 -2.7343924 12.698338 -5.7206407 -11.545229 -12.418643 4.771574 4.594526 7.0052705 -0.3837514 2.8886893 2.0749006 1.4594295 -2.7724643 2.2800796 13.05889 -1.0934676 -17.879738 -8.193335 -3.5310333 -1.1660092 -0.86043686 -3.998816 10.69912 2.583002 2.3024282 -9.108336 -3.9483774 -2.3382022 4.94456 4.8487206 -7.56468 7.5925956 7.4612627 10.715636 0.7003163 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337294 -1.9070033 2.4380012 -4.9259777 9.217414 7.846863 13.508068 -3.453736 1.0806532 0.9825476 2.6527643 2.0713778 19.039291 18.12377 -2.5957987 -8.606209 10.026898 9.040581 -0.5985726 -2.6996896 3.8636975 0.47560847 12.802337 -11.857348 -6.883336 -4.441911 15.486067 4.471725 8.478093 -8.904356 23.012444 -2.501587 5.5327635 -20.646904 -3.609942 -4.2781057 11.232223 5.818021

3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid.

-1.741378 4.277756 -4.6918116 -15.066093 -8.476129 -7.0532546 -8.543492 7.183629 -6.5294895 12.580887 12.805634 -12.151864 10.45211 9.501507 9.063797 -11.2384 9.006075 0.8493042 -22.83875 -7.831414 0.4889962 -10.237389 -4.8139315 -18.03244 -5.5642905 -2.0862699 4.267751 28.36894 -8.888761 -11.491112 -2.1040368 -2.060045 6.768521 5.274617 13.611955 10.431424 -0.9483059 8.608719 1.5226201 0.72462815 8.371823 -4.654653 -0.72143024 -14.991236 -10.367452 3.630154 3.0070245 0.7052752 -1.8627522 10.225677 13.618458 -6.9680433 14.639907 16.57081 8.651493 -4.2397127 -7.724879 -7.1861486 -2.9944181 -10.889518 6.617637 -11.328275 -0.8092319 16.900696 -7.20594 5.5489397 5.7942 -4.865253 11.843661 1.9596853 9.978395 5.866427 -17.464796 2.7863169 -7.124601 -0.24437428 -12.871765 7.227478 11.098471 -3.841211 -9.431072 -2.2836313 -5.0238566 6.7454433 4.5177846 -0.7096194 -0.5593801 -4.8741894 13.877196 -3.8882732 -3.2573426 4.352301 15.167225 1.7265722 1.6880412 0.35605466 9.862443 -0.10129352 2.8560145 -2.8047504 4.1916423 -5.602067 -14.704092 -8.435974 -6.174084 7.925169 -1.2088703 -5.307611 9.895685 6.7062416 -5.3682213 3.5897427 -19.073347 -3.6368363 -2.485552 -7.7326074 -5.04957 6.4145703 9.802393 21.711643 15.857789 1.3857331 13.987422 5.671337 5.6292677 -25.714142 15.486042 15.893661 -4.607751 13.542175 11.464014 -2.6305087 -18.991386 9.831743 17.953732 -0.46887317 -3.2544382 3.4323936 30.853027 17.747862 -13.84974 -0.5929519 -4.5260797 11.969615 12.405546 -40.10808 -5.7411103 4.147416 -23.549454 4.475143 -6.3445106 -2.756884 -29.512415 11.72097 6.244896 -2.196225 12.631615 17.720005 24.963232 -12.586145 -24.949516 5.546983 -3.2571173 -15.656785 9.366989 -4.289659 4.9882393 18.61099 -12.841407 2.8910863 6.7973294 15.716323 0.9290242 5.4410787 -7.857666 -5.5721197 20.172546 16.24473 -11.052659 -9.686697 3.7205837 -0.5699604 -15.269877 -3.2030334 14.888345 3.6427708 -11.964147 3.6338134 1.1554418 5.200484 2.1441772 18.548443 7.3433747 -5.052875 -1.0507684 1.4737296 12.754457 -0.27171636 4.11838 6.3491936 -1.072687 -1.7555627 7.8729625 9.502673 -3.453795 -4.3844543 5.3607826 -7.693832 6.93227 2.2566085 -12.1238365 9.824379 1.7533007 -15.802138 10.760526 -4.65409 3.84055 -0.08062801 13.699026 -4.357808 1.7585688 13.197806 -15.515595 7.703352 -23.126102 10.328403 -2.1768656 3.1837933 -0.10268983 1.9666065 3.6577742 7.935244 -7.0378942 -11.57627 5.1619916 2.713617 4.0077105 -8.627359 -6.3067966 -12.694282 -2.31317 3.8477669 -1.8741194 -5.461683 -4.1348896 4.2007337 2.847709 0.9659947 -7.6951156 14.469264 5.639449 0.8842776 3.5235672 2.1141913 0.33088112 -6.4773245 10.304357 -11.051786 -3.5046282 -8.447183 -3.3212938 -20.183455 -9.340555 2.7125158 -3.23681 11.823068 5.7980742 6.599858 6.912008 -2.6708426 -6.730974 -5.7855864 8.131883 12.7058935 4.515274 9.335844 1.1084876 5.3007593 7.5184374 -1.129822 -22.154459 14.11313 -12.53536 -0.3584368 13.086839 -4.490314 0.18249194 -2.5225391 19.02522 12.39124 15.067811 7.259316 11.634702 2.3901644 0.50499266 -11.417302 5.0745463 6.831989 6.2533545 6.7886896

Eflornithine hydrochloride monohydrate is the hydrochloride and hydrate of the trypanocidal drug eflornithine. It is a hydrochloride and a hydrate. It contains an eflornithine.

0.14477769 2.5166538 -1.924005 0.4614267 -0.2020895 -2.063631 -2.8868318 1.0027163 -1.7917696 2.4118235 0.49362746 -3.238963 -1.8835933 1.4281878 -3.4076583 0.21611968 3.7782412 -0.9982986 -6.5135098 2.6277604 -4.476989 -1.1865113 -0.57673645 -3.9704256 -3.136073 2.1860383 0.20071518 2.8218489 -0.39529458 -1.6273588 -0.4850244 0.84689426 2.8693793 5.533084 1.023826 0.32311106 2.1822436 2.8928094 -0.926268 2.235257 -2.493394 -1.6514786 -1.5921483 -1.0062773 -4.627229 -0.4724478 0.83104 -1.2555742 -0.7174618 0.8738829 0.7559668 2.477933 1.5088819 0.6260392 1.4022144 3.2582543 2.2244275 -0.72830635 -1.0174116 -4.432142 1.4373244 -2.798232 4.125577 3.334515 -0.4654459 0.44584584 2.6959743 1.9970222 1.1272368 2.7374825 0.5951338 2.754458 -4.83934 0.81709224 -1.9890674 -1.7219799 1.1418252 1.3724775 4.3150563 1.9007438 -1.463066 -1.041251 -1.6269922 2.9550478 2.1968656 -3.507712 2.044871 4.1441245 6.007298 0.70336413 -2.927341 -2.8634355 -0.49499336 0.5413074 -2.1795235 1.1928622 1.7259506 -1.3879778 0.06923314 4.2668185 5.1286964 0.69283444 -1.1127485 -0.7212449 -1.8364819 0.727583 0.5118111 5.2398357 0.6548995 3.6819158 -1.7694031 0.80520004 -1.3989018 -1.527685 0.7580639 -2.616587 -1.1858013 1.3641073 0.94166183 1.9834851 2.1234837 -1.2199091 -3.9754443 0.00855948 -2.3605251 -1.3488486 4.4590497 4.498856 -1.1658986 3.497542 3.9288423 -2.0066092 -3.8995116 3.0747294 5.1250806 0.81472844 0.17163604 1.224616 4.9196563 -1.3100929 -2.3367884 0.7490274 2.1086674 3.8441482 4.319009 -7.861992 -4.4046106 5.2415023 -5.0555425 1.6636344 1.0377514 -2.739327 -0.9258649 3.6165934 -2.7433438 2.093867 5.976334 4.604214 2.1473036 0.6507987 -1.7125201 -0.5204862 -2.7628655 -1.9575422 -0.6909463 -2.7727156 7.1047077 2.220132 -0.47829252 -0.6956565 -0.71119124 1.2281961 4.0990815 -0.2798351 2.1677303 -3.6721194 6.726676 2.8393517 -4.4941654 -2.8594892 3.628656 -1.0039341 -2.0007865 -2.3641143 5.303646 2.6991343 -2.2612987 0.925294 4.5069757 2.3980522 5.8674436 3.198218 0.31514952 -2.778265 -0.25512052 1.5804867 1.3335723 -0.021285415 0.9206814 1.1805499 -1.6011596 -1.1574851 1.466292 1.5926657 -0.48551512 -1.5003312 -0.67289734 -0.40473685 1.9968367 1.3201501 -0.34862092 3.166391 1.7382537 0.2440928 3.3976698 2.8663216 -3.5664015 1.4021853 0.3155173 0.5911648 1.4434083 -3.0975883 -2.3282998 0.8918382 -6.9234567 -2.8861332 -2.5198026 -0.029866055 0.7367283 1.8929827 2.0278022 5.547923 -1.322191 -0.82502955 1.1979421 3.9865305 2.2351146 2.0138502 -0.532594 -0.8075793 0.77087283 -0.51566786 -1.6096272 2.8813314 1.1733258 -1.8768759 1.1887271 0.6625105 -3.5706832 -0.6158609 3.1259189 3.5923657 2.704813 4.009292 -3.2534807 0.2664383 2.2054863 -4.7966886 1.7317067 -0.5946855 0.10376413 -0.9027124 -0.2800073 -1.104622 1.652136 -1.6390426 3.399918 -0.68141556 1.7149179 -1.1939044 -0.7307945 1.2435453 2.1791604 0.6705537 6.5368824 -0.619137 -2.4123626 -0.7709733 -2.4015303 -0.24594447 -4.061802 -1.4886361 -3.1803365 -0.21389894 3.4730675 -2.1190956 -0.84358233 -0.6443279 -0.39834613 0.95070153 5.1042438 -2.0871544 4.8950324 -3.036387 -0.28659612 -6.885173 0.25090995 4.973675 3.2538133 1.8613539

(1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.

1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.6873865 -0.6302127 -0.58139503 1.6061835 4.147391 3.4415324 1.1555105 -1.3738577 1.6561605 -0.6324064 1.6575762 -2.4797444 2.068679 3.8600345 0.09859967 -1.1628946 -0.9247697 0.45439 -0.57669383 -1.9711795 1.4773084 3.6709185 -1.07393 2.2926855 0.4881943 0.6385617 1.8406627 -0.48736966 -0.48552352 -1.5597174 -1.4336542 1.786619 -1.8504794 -1.0317328 2.9955792 -2.7366827 -0.09878214 0.5905852 4.2770004 -0.98957187 -0.075621545 0.82547325 3.9912333 -3.1234446 -2.1357946 0.6003608 -3.01504 -1.3115435 2.5660083 1.4189184 2.645549 -1.261204 -2.8030753 0.68310004 2.525847 1.9873054 -2.978137 0.3539679 -0.6559003 2.7687178 -2.1691842 0.37067562 0.007493697 -0.5877632 2.311629 -2.5004354 0.68244666 -0.73002374 -0.6068406 -2.6679692 -2.2370687 1.2922392 -2.3759632 -3.6520872 -0.36097443 4.059756 -0.8045744 -0.49429032 -1.8141711 -1.8209381 1.3327698 -0.9967451 -1.6153938 -1.0679665 -0.39450014 3.6621256 -2.254821 1.377156 1.0708679 2.5996196 1.733421 1.1029022 -1.2556064 -3.1461148 -1.0079142 2.676431 -3.3856034 6.0003057 1.7931415 -2.0625474 1.8603543 3.094976 2.4344873 -3.2358272 1.8804234 6.2757287 1.1713197 1.9805524 1.846773 2.83783 3.2951956 1.1216134 -1.2221639 -0.07429309 1.9757079 3.9136252 -1.2840917 -1.8373729 3.3271646 -1.8210659 1.0568886 2.142935 -1.2783207 -3.0973635 -0.5940925 -0.67798007 0.45102105 5.130177 0.8777179 1.7276194 -2.3417366 -3.390094 -0.12547682 -2.354718 -0.35493073 0.43551162 -3.082887 6.161169 1.8807706 -3.583132 -1.8609673 -0.63184637 1.3299084 2.8031933 -0.32047987 0.60944104 -0.5601641 1.302993 2.19867 -0.14516985 1.3218982 0.04516919 0.26175225 -3.9819217 -1.5315268 2.4572673 -1.6546776 -2.2656183 -0.32380635 1.2454226 0.07981946 3.6584747 1.455991 1.3715951 0.48782286 -2.1778626 1.1763514 2.9725153 0.25211903 0.054083873 0.6812389 -0.46040356 -3.409333 1.5359555 3.2013514 0.9049031 1.3075193 2.3198974 -1.2516929 1.4757859 2.2976637 1.2913512 1.8579427 0.93681777 0.015675515 1.9561017 0.8794279 -1.6376467 -1.5157164 -0.09279508 -3.083442 0.9422737 -2.7406542 -1.1869301 1.2708696 -2.2303548 -3.0978272 -2.244119 -0.7676845 -1.3738093 -0.6355975 0.765837 2.1632657 0.72707206 -0.7679033 0.22764662 1.3315731 1.8851053 -0.78737 -1.0760812 -2.0814886 -1.6623976 -2.3787224 -2.7511182 1.3171904 -1.50236 -2.912282 0.11737928 0.12772638 -2.409376 -2.745025 3.4389746 1.15859 -1.703734 1.9878864 1.855252 2.1857615 3.541171 -3.6895347 0.4482404 -0.58611465 -2.9748375 -1.7128348 -2.7700026 -0.30845433 -2.1102207 -2.087706 2.410236 0.050471663 1.291847 0.7532009 0.07874714 1.5861897 -0.180257 0.95738 2.0860639 -0.40777048 0.6850985 -0.782867 -1.1147335 -0.2625291 -1.7715194 -0.93017834 1.0447525 0.8233001 1.038247 -3.0566647 -1.3626792 1.0080096 0.7750687 0.42676485 1.0946739 -2.8463545 4.057406 -0.17595324 -0.6092931 -4.5528164 2.2637055 -2.08116 0.08237404 2.1484928

Flubendazole is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a member of benzimidazoles, a carbamate ester, an organofluorine compound and an aromatic ketone.

-1.4032042 6.382982 -3.131928 -4.01608 1.9819771 -8.079718 -6.676697 3.1445377 -3.7421677 1.7617537 6.086234 -6.8417106 2.127029 7.315057 2.303943 -2.943659 3.3158245 0.97069335 -8.67079 6.169284 -5.2787833 -1.938868 0.76943916 -7.706193 -0.7800308 -2.4623444 0.75889206 6.222378 -2.088445 -4.455985 -1.3906654 -1.4403089 3.4600558 6.2515807 -0.453154 5.716955 4.3382235 3.3441753 1.1888485 0.48465106 -1.0004373 4.5180745 -0.0044462383 -5.3493133 -1.9236034 -4.1786447 7.159244 -3.7374873 -0.6261101 3.8500135 7.157234 1.0070093 2.9236257 4.482134 -0.95950174 -1.9361365 -1.5989838 -6.8143053 -4.5683136 -0.19123635 -0.8774035 0.7952858 -0.26665443 1.3242111 -2.7124457 2.1129298 -0.6731601 0.68775046 0.5545889 2.856968 0.48995343 3.1889365 -3.1369228 0.40675068 -4.1144047 -0.86566365 -6.2274976 5.1438003 7.268544 8.402146 1.7349073 -5.923094 0.61319405 0.64079505 -1.2415203 -1.9751585 -0.30744058 -0.15020679 6.4702253 -1.7043691 -5.0330343 -5.380991 0.032472998 3.4116826 1.7820386 1.7789388 2.0332396 -2.2305002 -6.6955385 0.29354814 -2.4514089 -4.4919763 -5.717284 -3.8303218 3.5030828 1.2096239 0.6261558 -5.7591143 -0.45856076 4.957955 -3.0319166 -4.969326 -5.619713 -1.7144339 6.444967 -4.475411 5.6191907 3.0450127 0.4118782 5.527923 3.469763 -3.8529863 -6.4710484 -2.9169815 8.971608 -5.4951477 8.705195 5.2223377 0.5782094 3.4604218 7.269323 0.1730321 -10.660755 4.4409523 7.34963 3.3174329 -3.4417746 -4.518976 3.3970463 6.9488287 -2.5199187 -2.2665217 -0.26162913 4.1591163 9.151916 -6.8329687 -2.476165 2.9260714 -7.688797 3.299661 7.3366885 -2.7291367 -11.898268 2.2887552 -1.2419782 -1.7279884 5.0954037 0.6606284 2.1642709 -8.98432 -2.38952 -1.8705704 -4.097921 -3.7497816 5.3265266 -6.298834 10.741965 4.097085 -4.892963 -2.3746011 -0.8609139 -2.8251276 7.562212 -0.5401435 5.1929965 -3.9910197 5.233512 0.64730805 -3.7187946 0.37067217 9.6597595 -0.7494834 -2.8295612 -0.4530117 6.373662 -1.3129194 -9.425188 3.8621871 -0.67359173 0.7791865 10.869246 -2.950961 -1.2850652 -4.1047 -5.620767 -2.4507117 5.2986884 -0.66210794 -0.7920266 -1.2864208 0.39600933 -8.361318 1.7699524 3.545587 -0.3375571 2.8079338 1.2563783 -0.25957364 7.9048023 4.46717 -1.9753556 8.671535 3.506674 2.358908 7.9232936 3.721105 -3.9065247 3.6821482 -2.1884375 -2.088673 3.8622413 -8.688961 -9.2363825 -3.4441304 -9.063726 1.5921341 6.7905517 -3.036763 2.0392644 -3.071847 2.1020982 10.082553 -0.41772938 -5.060697 -1.9969382 3.089812 -0.6409873 1.6622586 1.7500184 -0.12564786 3.6872678 -4.1194234 -3.7495646 0.63459563 -2.14245 -4.1380754 5.54105 2.1758626 -4.614957 3.2826512 4.1397686 6.079609 5.401256 -1.3598706 -6.288214 1.2334676 3.6290655 -4.045002 2.160662 -7.1171627 -1.6644431 -3.167652 -6.4631553 4.5243645 -7.8577104 0.13034213 -2.5400577 1.3388352 1.6380541 2.1100786 2.1714156 -0.8613774 2.8191266 7.9777637 10.780038 -6.494005 3.580773 4.5923586 0.31637505 -0.10248566 -8.7076025 -5.741379 -4.593976 6.83029 3.042614 -2.5429502 4.333296 -1.6832323 3.9584768 -3.852778 3.177201 1.199529 8.338525 -4.2098722 1.3048319 -5.2229095 1.1447768 1.6534817 1.8385352 6.0928793

4-tert-butylphenol is a member of the class of phenols that is phenol substituted with a tert-butyl group at position 4. It has a role as an allergen.

-0.100033 -0.17378199 -0.31521568 -1.4270059 -0.85539657 -2.2326896 -1.9757209 1.9614894 -2.4124916 2.378671 3.6126628 -1.978382 1.9938923 5.023409 2.38334 -0.8257438 4.7511764 0.61509275 -5.195712 1.0174887 -2.63252 -1.8156285 1.6026849 -4.9162416 -0.6071135 -2.1951652 0.6242853 5.3996983 -2.64503 -0.9870038 0.0028883107 0.23423561 2.364657 3.5262604 0.16021217 2.9864872 3.3714209 -0.014461796 -1.1678234 0.35916573 -0.59696364 1.1567427 1.5091146 -3.3718758 -0.9577842 -1.1511232 5.6673603 -1.9499801 0.04312241 2.9078517 3.3357167 0.7768562 2.5971959 0.41705573 -1.0572143 2.64358 -1.5547081 -2.916422 -1.365788 -0.49008584 0.7297896 -1.5100569 0.8133553 2.0402396 -0.22428095 -0.75368965 0.7019747 0.114284664 -0.6354444 1.6363484 -0.42087805 1.9760413 -1.446022 2.7477415 0.112140566 -0.5314714 -3.0137453 2.133865 3.8302245 1.7276477 1.0670311 -0.08069473 1.0216835 0.5007701 -0.2921286 -1.6005846 1.6096438 -1.0798302 4.180263 -1.1638973 -0.6499226 -4.135151 0.82065004 1.6850741 1.4214563 1.8970797 1.2989627 2.2671447 -2.1358564 1.0377526 -1.0942192 -1.0829272 -0.3558855 -0.5336242 1.412574 0.86360395 -2.1826446 -0.23313448 2.2358093 2.0667515 -3.5051215 -3.4622004 -3.4152596 -2.9581256 0.8741707 -1.3534973 1.836133 -0.029335916 0.08088892 3.039032 -0.36007142 -0.39273268 -0.7380985 -1.5439986 2.0905762 -3.5452445 1.8604143 3.3601685 0.2866696 3.1195452 1.9076757 -0.849825 -3.77778 -0.5420388 1.5277044 1.6584005 -1.7413421 0.11480967 1.4798529 2.0082667 -3.3908203 -1.1066611 0.7893141 2.2840683 6.050254 -5.4598293 -1.5958362 1.2998345 -4.0663447 1.5158334 3.4826024 -3.983556 -6.4277263 2.949476 -1.5707409 0.38383842 -0.55586374 0.5156419 1.091815 -3.583067 0.92594236 0.26172662 -2.1809828 -2.0623956 0.9986558 0.64604396 5.204175 3.6342444 -1.4910666 -3.0754871 1.5059662 1.9692651 2.042515 -0.2777496 2.20776 -2.7268817 3.3099997 1.3588985 -3.6417646 1.431743 5.095489 -1.9157209 -2.475026 -0.121276036 1.7047093 -0.8237036 -3.097067 0.9871213 -1.3053645 0.65458494 3.107611 -1.0935488 0.13097103 -1.6002587 -0.19155179 0.6161182 0.56404465 -2.448795 -0.08807873 0.28563398 0.78025156 -4.5195518 1.2228419 0.3634274 -1.8206557 0.98329437 -0.91060865 -1.4795309 3.675731 0.7901042 1.0148953 3.5998201 -0.20461613 1.5269475 1.8081218 1.8746703 -1.3784167 2.596055 0.61076707 -0.67835027 2.090325 -4.536215 -3.1364264 -1.6787657 -4.1365366 -0.6195854 2.491315 -0.3335608 1.3540952 -1.3341955 1.7816665 5.339292 1.0070581 -0.69180876 -1.3477759 0.0760068 -1.3354404 0.8560818 1.1999613 -1.9734542 0.592642 -0.16960171 0.41371086 -0.8788412 -0.09301749 0.5896403 1.7393887 -0.19614702 -2.5932765 1.6521138 0.2565638 5.6001673 2.7529361 0.28165886 -3.251111 -0.66268617 0.6939715 -2.3917296 0.20591977 -1.4312075 -1.0994966 1.0064126 -3.6549387 0.025725462 -3.4300046 -1.005477 0.24574839 0.5847378 1.2343452 2.4308496 1.8486605 -1.9154582 0.023518888 4.1726694 4.4447308 -3.4273481 0.027982254 3.9571502 0.29862967 0.035177425 -5.041646 -3.273156 -4.702693 2.8269682 1.877976 -1.2199838 0.6927001 -1.3056754 3.7033062 1.8083936 2.3943536 1.582533 5.210649 -2.1650615 -0.20949705 -3.7256157 0.7552183 2.1437087 0.55217 0.63161117

N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-) is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide.

-1.8611124 3.4544353 2.6249776 -7.839533 1.1902144 -10.037974 -2.2661514 4.888879 -4.1510897 2.7797878 8.044697 -9.950996 2.2576036 4.9846087 -0.9628139 -5.972646 -5.949187 0.012962796 -12.020124 3.8926105 -12.387784 -8.565157 -7.762235 -8.500507 -4.7999105 6.89156 1.756176 5.5019584 -3.2158606 -9.795151 -2.7615485 -8.952754 2.0924964 5.8761497 5.1436768 4.345276 -0.9534287 9.103844 3.8353848 10.924834 -4.11836 -7.0855465 -4.170194 -0.072617434 -10.024801 1.7460122 3.6451428 0.30437768 -4.043375 3.8916204 10.192768 -0.740034 6.4988117 4.966159 8.832773 -2.8476465 5.2915697 -1.7882656 -5.5615387 -2.2859926 -1.5819769 -3.2950726 5.383766 3.6520228 -5.460539 6.255011 2.3141263 0.05877468 2.6043332 -2.1248822 0.99897027 7.0025754 -8.425101 -2.191425 -6.569633 1.2105763 -8.035603 -2.5965683 0.8774706 8.690348 -4.363164 -5.2773 -1.1699944 5.2101355 2.6835544 -2.9644046 3.765947 7.4234686 1.5338287 3.9847183 -5.5813017 1.3501492 -0.6307879 1.0660094 -5.522032 3.6275506 3.7413476 0.014673606 -5.023197 0.8086769 3.149557 0.9545363 -4.6431613 -4.409392 -4.389868 -3.5358868 1.3692212 -4.772442 1.8124514 7.469649 -6.441313 -5.2247076 -7.5655255 0.29226142 5.6834145 1.5140357 5.8232527 1.567954 6.768754 5.368291 9.376104 -3.7463608 -8.789608 -2.3314347 3.5113742 -11.342648 14.085121 12.592157 1.3592819 2.6946073 10.849204 -2.2982173 -7.721179 4.4972053 6.7563586 3.1467712 1.44659 -4.9479685 15.499396 0.592597 -2.3307292 -0.69595784 6.1316934 11.745305 12.244499 -9.102141 2.6630795 5.683176 -7.7639995 1.2542529 2.2650628 1.2905636 -16.343332 -1.8538418 -0.9712351 -0.39616254 7.839387 3.6013792 8.653543 -2.7416902 -7.6991506 7.721757 -4.2261834 -10.304147 5.220276 -12.882595 7.2060556 6.3384247 -3.7594442 4.331795 -0.55080193 5.6545725 3.127195 -0.22073211 4.041237 -4.504787 13.243731 4.805324 -4.7453985 -12.872127 9.94808 0.72439724 -4.2587576 -2.549278 9.188455 -2.1521006 -11.081329 4.6208396 3.5202715 5.982721 17.507805 13.414382 -0.18248053 -6.915607 -8.226979 0.40895212 -1.1315862 3.5232446 2.126244 -4.455276 -5.9906836 -3.8596616 4.507468 4.0225153 -1.0975829 0.42532417 3.824435 1.1213633 8.300816 6.962724 -1.8974868 3.5604603 0.94813263 2.4129207 5.3521085 4.5438886 -7.1450357 3.3538697 3.5974948 0.19957758 1.5063181 -0.13716176 -7.4500465 0.21806864 -13.185263 -3.4193082 1.0939955 -3.6204627 -4.8116364 1.8660371 -1.2850926 7.8592796 -6.7185626 -7.0362353 7.645002 1.6756746 7.119606 -1.2672312 0.9203017 3.803715 5.942488 -0.92703205 -2.1095285 -4.325709 3.672221 -4.8212457 0.4898016 3.2019942 -4.833399 3.5197017 6.347447 7.93764 1.8122367 6.8355074 -5.2027645 1.6132001 8.821971 -9.438838 2.143986 -4.804262 3.2832897 -6.8637433 -1.3968469 -0.5963705 1.2487931 4.289384 3.2298775 1.1113075 9.443354 -1.5186164 -3.997195 2.798553 8.4977045 11.001709 11.285028 -4.4361258 4.9585457 1.6571646 -4.4916687 -6.6375484 -5.6252184 -3.5944376 -7.3427143 1.9497609 9.974161 -1.1989607 2.7293763 -0.51169026 4.5735006 -3.5308497 16.867142 4.0077434 5.616621 -7.987861 -0.81511974 -7.1958203 -3.3137043 4.6689806 7.897634 2.147595

Tannic acid is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a gallic acid.

-5.9635835 19.939413 -7.536097 -20.006905 -3.7841318 -51.067387 -16.125496 16.275507 10.753252 8.625828 40.944023 -35.245304 8.778125 41.51798 40.892082 5.7995653 36.925533 3.6505952 -67.49691 26.762411 -15.019283 -39.951485 8.367959 -31.471241 5.4275174 -8.439904 2.6207712 51.688793 -16.347994 -17.828701 -2.353068 -14.553664 21.276985 29.331902 6.217253 18.240944 2.7247891 20.706976 9.859265 -2.9503374 -16.679413 15.759719 -9.568356 -42.097607 12.702309 -13.537956 34.70348 -13.98651 10.261324 49.16871 36.646713 -3.074366 18.84469 22.840765 9.222421 10.990896 -43.38794 -12.6551075 -13.249144 -4.3547215 -11.168658 -22.105137 -8.514512 12.552177 -8.403906 -7.9250884 15.183927 5.4548383 -0.17300445 27.62708 21.82557 -3.2018468 -12.29187 14.069366 -19.8229 -27.259113 -52.434143 45.952194 41.405308 42.569122 -1.8086076 -30.866568 -8.084674 -0.2412259 5.631853 -14.377627 -9.96367 -6.8631124 52.330376 -12.974209 -9.555804 -25.30471 -4.1859784 13.2739525 12.674549 4.9791884 21.829603 -2.5175664 -27.881142 -8.035542 9.61679 -38.60112 -46.122837 -14.6171 22.022093 2.5351167 -10.828104 -32.79801 9.222643 -6.6964674 -17.221922 -9.497047 -10.607701 7.448358 39.28685 -16.755426 5.6322956 -3.7785287 11.120815 34.333183 21.602516 -4.974316 -29.483093 -20.5113 40.63739 -38.09926 37.281464 27.852913 -24.334301 15.64666 10.651194 6.9036536 -51.33577 7.591094 52.843826 35.879353 -15.780164 -22.265528 30.426773 44.68092 -24.582031 -13.036995 -14.711708 16.9346 51.86283 -44.235962 -13.112499 8.44359 -36.030098 11.321239 43.346607 -6.7376785 -71.70371 14.405817 -12.103466 26.208858 43.535957 10.93738 8.761928 -32.825962 -29.560005 2.309322 -6.572425 -16.545527 36.084267 -25.83781 69.71302 30.549652 -28.282415 -25.868813 2.9210985 16.055378 32.659126 -3.4579446 5.783358 -2.4540715 24.896803 20.616709 -22.416792 11.641811 18.732277 -15.066057 -54.44484 -14.477503 18.346731 -15.348844 -32.203922 16.702204 -2.7515337 17.808985 27.946766 2.8349068 10.975333 7.175932 -36.302284 -0.27813685 30.867157 -9.241995 -6.4549656 -9.846774 -3.781672 -41.24326 19.294752 26.174835 -7.02877 -5.5230355 4.2415423 0.78753036 25.153122 22.074656 -9.207892 25.49986 -3.0236435 -13.944733 16.446615 3.492935 -13.298786 16.44252 12.725288 -15.297847 15.358661 -23.656214 -31.66372 5.094298 -33.026497 -10.98136 22.6113 -4.396257 10.313776 -21.486395 29.943913 43.270245 2.8828135 -10.407174 -21.341478 13.112277 -2.8679466 2.8861265 -6.9872603 -15.8154745 4.271082 -17.475906 -18.223877 2.9568818 9.552452 -13.28837 12.628443 0.13013019 -8.156438 13.322671 13.825806 34.730934 10.103115 3.1619625 -21.79227 0.06328805 2.4005682 -34.33622 10.279704 -17.224712 1.1626159 -30.58734 -20.801756 6.2239666 -33.97498 0.31911498 -2.4583075 11.300045 12.160554 16.446638 18.648739 -15.679361 5.2911325 59.111275 44.54691 -16.23733 15.783426 16.467754 10.02794 0.8033533 -46.19092 -32.428677 -24.039213 22.537945 35.08736 -33.42492 21.165771 -10.537865 30.765747 2.6420949 11.943762 5.3457303 37.176945 -7.073533 10.36202 -28.891603 16.79099 -20.954977 21.6355 21.679523

7alpha,26-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.

4.7870383 6.4029775 -3.1127079 -4.5692153 -4.9671283 -8.761969 -5.592415 0.051114798 0.84193486 9.682638 6.718098 -10.253846 -1.7739452 12.020163 1.967492 0.8906902 7.8423986 -3.127942 -11.624453 6.737711 -10.100146 -9.722247 -10.1531925 -3.4131489 -9.724328 3.8023677 0.9180714 17.725151 -1.7639269 -7.2024393 1.2331225 0.86266845 -2.6928945 7.1554804 12.477267 2.3823862 -3.57432 5.171998 -7.058445 1.7308323 -5.0190897 -0.5682188 9.739986 -2.2151537 -3.5415695 -3.8999581 3.2269 -0.47865772 -2.0187612 7.903163 6.019346 -3.4302118 6.0168266 -0.6755708 3.403834 4.1536074 2.2202606 5.8445673 -1.1746209 -1.2954123 4.671322 -9.391865 -1.8140367 10.972353 -3.0957983 -1.0483344 3.963011 5.3866806 1.8481545 -4.7079654 -4.4412456 3.0736415 -7.32305 -0.09795986 4.1408563 -6.04456 -3.745347 11.695261 4.9495015 5.390867 -4.2569265 -1.8518729 -1.2785492 9.042367 3.3025548 -7.6831837 7.291136 -2.9673374 17.213501 -5.980864 3.8208842 -1.978914 -2.4740548 0.94087636 -3.027695 7.5102444 -1.5083172 2.35435 -4.077633 -0.5596 0.91564703 -7.8158703 -10.387473 -0.5136536 4.3511615 4.229109 -7.9144115 -5.639014 -5.5296693 9.197002 -10.831866 1.3834269 2.1723037 -0.87194395 7.217752 -6.0464916 -2.2203496 0.5274894 6.801369 9.534245 5.9793925 4.315721 -6.3438563 -2.3910806 7.1819267 -12.941097 11.474613 8.201651 -5.816293 8.653881 7.5578084 1.2396281 -10.6197 1.6844542 9.799523 2.4095323 5.7497644 4.9875646 12.0162525 7.039828 -8.875153 1.8614168 1.0722097 6.5576353 2.8856206 -8.043869 -7.169677 6.313979 -5.800322 0.6026077 -2.6873744 -3.8469853 -9.790885 3.7862377 4.3820057 -2.9058135 7.795236 6.146494 8.311123 -3.151 -7.117347 3.0437284 -8.379368 -6.3435802 -10.30408 -2.5885084 9.810872 2.45453 -6.1189523 -1.746074 -0.48250213 6.2953033 1.0158088 2.1722026 -3.3533123 -5.1567073 3.4071515 11.217348 -6.1740065 -1.094268 -2.023983 6.82499 -8.866017 -0.58233804 6.572211 1.5408752 -1.4134103 1.5490817 4.146622 5.844431 8.197663 9.658698 5.02226 -7.191361 1.3882505 2.4331179 7.5188746 1.73767 2.9778287 3.46091 2.9668877 -0.73463506 7.9695253 8.466246 5.5302887 4.982894 3.0209563 -1.9240435 2.5340812 5.6214466 -0.052981723 -1.668333 -5.313675 -6.436457 0.46202758 2.9074323 0.35029268 -3.1364632 0.778715 -0.60813105 4.0007653 -6.2335033 -4.684384 2.5125816 -3.5941374 -7.552545 -4.3214703 1.9297955 -1.3610654 6.0440845 1.5598823 -0.14221731 4.081981 -2.6568575 3.7558622 2.3817136 6.146184 0.44709617 -0.8986081 -8.970711 -7.185756 -1.7604358 -3.3650503 1.9796968 -3.3242204 0.5102388 -0.97081393 3.830101 -2.9073071 -4.2863903 5.0874233 1.7444043 -2.5058374 3.7253258 -0.2515961 5.3433003 6.1916914 -4.097952 0.2366473 3.8323913 -6.4268003 0.9006363 -4.4442577 1.7814083 -3.4729974 -2.7547262 3.4017434 -2.598364 6.151232 -1.6882929 -1.7938653 -2.6237502 -4.701503 6.7561274 10.332761 0.47284618 -0.84040654 -1.8994703 -0.13013649 -8.036662 -10.588545 -3.389646 0.1036108 1.7652991 4.283056 -7.8327656 -11.672898 -1.5310949 10.771547 4.657681 3.061921 -0.27151594 13.894311 -1.6840097 -4.251821 -13.773267 1.9844048 -2.8217814 2.0203724 5.460965

D-mannopyranose 6-phosphate is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 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

(9Z,12Z)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (9Z,12Z)-tetradecadienoyl-CoA.

9.12701 21.602114 6.806681 -9.988762 5.4175725 -25.389679 -6.8463564 16.305016 1.6356359 15.825123 21.355858 -15.353685 0.5159253 7.719566 5.81132 -12.490052 6.3896117 2.364295 -34.35207 11.869887 -21.051964 -18.037382 -17.942644 -20.302494 -18.798859 9.980736 5.283551 21.441713 -10.459996 -16.565598 -1.4120418 -4.924029 1.0701318 16.872988 23.968082 10.719035 3.177797 22.693964 -0.37157327 7.4124565 -12.26394 -5.095439 -4.6112027 -8.470297 -20.43928 1.7849438 7.415646 0.050958604 -5.17001 8.342484 26.037481 0.8937761 16.63323 12.689496 19.24472 -8.459454 1.8237213 -2.2554493 -8.560455 -13.32671 5.815282 -15.506761 7.466127 17.879715 -0.63978356 -0.35016984 8.472876 1.6891985 7.650324 -2.3290548 2.3094294 6.782284 -20.525326 8.126828 -2.5572863 2.9619563 -20.04167 10.660216 7.83929 6.7312403 -10.528563 -10.784195 -0.4683465 11.734305 3.5331883 -2.8921459 11.873767 8.390486 20.69781 -12.011905 -3.3417277 1.6283472 10.4345 1.8862171 -9.166865 -0.3922314 14.801743 -1.4011106 6.6542354 6.0980034 12.103234 8.847779 -12.798227 -1.945919 -6.6139865 -0.1876307 1.1281383 -2.2460997 10.441876 24.244684 -19.733755 -3.1070464 -16.672016 -4.3610516 14.655413 0.9639246 -6.0936832 2.3739393 16.46555 16.81188 24.82094 -2.7088358 -23.170673 -0.2541562 14.84754 -31.524076 31.558825 20.666363 -3.1457639 24.266945 17.190292 -4.614993 -18.232517 18.818888 27.015882 -0.57002413 10.176816 0.074419424 30.603653 16.092571 -1.8184886 -5.600217 5.281565 18.51311 30.514719 -29.281845 -6.053509 30.642416 -25.158852 1.7069603 14.02594 0.75300026 -26.126389 2.7989225 -6.524607 5.415922 17.253685 24.20955 28.25272 -11.656247 -17.951557 5.9181056 -20.463612 -13.255414 13.707715 -11.027743 26.886497 16.71205 -19.592249 1.934913 7.1327744 15.619058 10.131982 -5.806029 0.68039703 -6.277529 28.284464 10.91662 -2.411819 -9.088063 2.1436086 0.8481419 -9.346106 -3.98984 14.502099 1.558997 -5.2589645 -3.6235092 5.782407 3.5844893 14.930902 18.423388 2.0165355 -3.971973 -6.761818 6.8643503 5.09873 -1.4893174 0.117079645 0.018425882 -10.171672 -10.051065 11.995374 17.40903 4.0124044 0.49668527 3.3150096 -4.883934 14.30762 11.704543 0.33452636 3.579133 3.4808924 -1.4871169 0.6404512 8.588233 -4.456392 4.215361 15.999366 -1.8989817 -3.9116318 -3.852971 -11.177994 8.686156 -23.932625 -8.279759 -6.8270044 -1.4703319 -1.707684 1.4027731 -0.2572747 13.750525 -6.1127515 -8.870911 3.148027 1.4052044 22.172745 -6.169845 -4.6058607 -6.480799 6.002878 -1.428765 -0.40024647 -8.744252 12.503964 1.3932774 2.7577834 -6.200064 -5.386024 4.6892643 17.003572 7.901512 5.2402244 0.6731678 -0.84539676 5.875335 8.893814 -21.179588 -8.773531 -6.9831 0.8239219 -10.349879 -4.2696414 -5.7918897 7.921892 -3.3601477 7.9390764 1.5564101 13.592461 -7.3065686 -3.130761 4.7237444 14.529181 0.64433205 19.933596 10.780668 -0.9453158 -12.519552 3.909128 0.5874884 -1.3816395 -4.265252 -11.344449 0.6791551 16.63564 -4.575989 -0.25009406 -8.780861 10.776562 -0.54244924 19.304056 2.2975085 15.750565 -5.8788133 6.4459457 -16.705368 -1.0629998 9.5813 6.456443 8.882418

Scopolamine methobromide is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopolamine.

3.2581205 7.8606076 0.2696464 -3.6862583 -1.2020688 -6.5526686 -7.808628 -0.005695775 -1.0324887 4.110275 4.392771 -2.6435592 -1.2289268 6.337113 0.9833837 0.59653074 3.8779001 -0.8576764 -8.4211035 7.0259233 -3.3016365 -2.8605099 -6.18072 -4.454065 -4.599573 -0.51693964 -1.041153 8.398452 -1.0264834 -4.433571 0.8388571 -2.2739024 -1.390805 3.2763615 7.098399 -1.4359239 -0.95792353 5.84297 -1.2853966 -2.1333272 -6.2271504 3.5315328 4.4141126 0.6714274 -2.7078145 -5.4939666 4.5796633 -1.955161 -0.94797117 5.31458 6.781121 -3.9006085 3.6847076 -1.8811628 3.4580772 -1.1256644 -1.9595886 1.5760117 -4.3515687 1.339978 0.68176144 -3.0618496 -1.4640139 10.676676 -1.7488978 3.3567867 -0.97618353 0.11926277 0.63078517 -0.46494815 -3.629771 5.224162 -3.2308443 1.7128973 0.22631869 -1.8494688 -7.799235 7.9242773 1.7815598 4.9722195 -3.4124749 -0.71589106 1.1159321 2.980798 -2.1103897 -4.33942 5.040623 -1.7103772 11.530118 -2.0407321 -0.43104723 -3.746464 -2.4589536 3.9507327 -3.4948108 0.9433717 0.9618163 -0.22576907 -2.6308193 -2.7285945 1.8622961 -3.5179882 -6.6553226 -1.6618549 2.0037124 2.920233 -3.307956 -6.254453 -1.5017327 4.316328 -2.5696542 -1.5541253 0.44915387 -1.4169856 6.5580606 -4.7523985 -1.1809788 3.0760415 4.3062677 2.569569 1.68155 1.5080899 -5.489594 -3.0390022 7.986477 -11.3794365 10.225308 4.2721367 -0.9280646 3.5458486 3.3122964 1.3034965 -8.354139 6.932888 7.2786603 2.4654784 1.027116 -1.4084502 2.5743346 4.1208634 -4.2585926 1.5291907 1.0653749 1.440888 9.095857 -4.424503 -2.147133 6.3794394 -6.2961373 2.7108634 4.8308377 -2.4942515 -8.029787 -0.1336338 1.4784102 0.23147613 4.682009 3.756948 5.590094 -5.1351676 -7.9679694 -0.6528505 -6.1398435 -3.237921 -3.1607246 -1.7981062 14.031682 5.8957214 -6.282768 -0.47915524 1.8299929 1.0638468 4.064996 3.751395 -1.1958731 -1.3126391 5.7413096 6.945323 -5.1529856 -0.24190873 0.1577917 3.7127037 -6.0043006 -0.6451897 1.8762133 -0.17981894 -2.8160338 -0.4621818 1.0012479 0.8698026 7.226999 3.558506 0.2146007 -1.7825961 -2.0740223 -1.302965 3.9692674 1.7321459 0.7959722 3.6530006 2.0161612 -5.227466 5.196193 7.681088 5.556019 0.12457211 1.3249848 -0.07612113 3.5893807 7.072376 0.41994005 -1.4843465 -3.1589732 -1.101987 -1.4706413 5.309921 -1.164914 -0.3907142 2.2976284 -2.9196336 1.5892818 -6.138796 -3.213287 0.34674805 -7.6604304 -4.555862 -0.7033245 -0.661247 1.103961 2.4111984 6.3168845 4.989542 3.3304236 0.17774427 0.21718842 3.518455 2.1827016 1.6125456 -4.237625 -1.8301933 -1.4248266 -5.9004016 -2.819574 -0.42892236 -0.21977241 -1.8542042 1.7889075 -0.51819015 -4.611294 -2.4624395 1.9399656 6.304623 0.5135593 -3.2405148 1.1912723 3.549564 3.6972077 -7.573593 -1.2875375 -0.16806015 -4.1695495 0.27492076 -1.5264102 -0.7905024 -3.242253 -3.1800418 -2.9757164 -0.8341433 4.9424415 2.438158 -0.1120431 -2.8489578 2.6051502 5.511487 11.522415 -1.958842 1.3551232 -3.1876884 -1.907275 -2.378855 -6.748537 -6.753438 -4.6524816 4.023112 2.7720602 -4.3761663 0.3255589 -4.68966 4.1672125 -0.57490116 2.9721699 -0.67596436 10.227821 -1.9576664 1.9229352 -10.670343 -0.13849026 -1.5719516 0.6572403 4.517375

Sulindac sulfide is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.

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[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-).

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(3R,14R)-3,14-dihydroxypentadecanoic acid is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (14R)-14-hydroxypentadecanoic acid.

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N-(3-carboxylatopropanoyl)-L-glutamate(3-) is trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a N(2)-succinyl-L-glutamic acid.

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Staurosporine is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium.

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Cafenstrole is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical.

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3-phosphonatooxypyruvate(3-) is a carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-phosphonooxypyruvic acid.

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Ethyl linolenate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linolenic acid with the hydroxy group of ethanol. It has a role as a human metabolite and a plant metabolite. It derives from an alpha-linolenic acid.

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Trisodium vanadate is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-).

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N-[(6-hydroxyindol-3-yl)acetyl]phenylalanine is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-amino acid and a secondary carboxamide. It derives from an indole-3-acetic acid.

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1,4-butanediammonium is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine.

-0.028879449 0.08994527 1.971849 -1.9974341 1.9165097 -1.0552337 -1.0892245 2.1789126 -0.88008225 1.8629129 2.8157368 -1.4897708 0.027887333 -1.379171 -0.75390506 -1.5556264 -2.4648004 1.4111512 -1.1893711 -0.9063573 -2.6966069 -0.6565258 -2.5839598 -2.6556904 0.24967718 2.5122323 -0.05611878 1.0938121 -1.2986257 -0.47433773 0.20998605 -3.1035326 -0.69443494 0.6291107 1.7456803 0.67652684 -1.0165607 3.1484861 0.68814886 0.53380144 -0.7497753 -5.245708 -1.1576881 -0.42316547 -2.0976748 0.7205806 0.7381505 1.4487896 -1.0241625 2.6718278 2.9595718 -0.45799634 2.873884 1.2165403 1.0118489 -2.5956633 1.066667 -0.50642675 -0.8061124 -0.12870282 0.48565048 -1.3813578 0.90094316 1.8280375 1.0207548 0.48891062 -0.79088336 -1.0251253 1.2630873 -0.5374123 -0.48647925 0.41448382 -0.67665035 0.36380792 -0.83473325 0.45190504 -1.0411985 1.1535307 -0.08922195 1.7525609 -1.7505398 -1.0892214 0.4594453 1.5588429 0.034255117 -0.84269094 3.0236192 1.8110408 2.0200088 1.3132668 0.8209783 2.1469426 0.4479926 -0.87799037 -2.1318734 -0.83024627 -0.029304247 0.6936718 0.73203945 0.19810891 0.66131794 2.0319662 -1.1040683 -0.902509 -0.86886275 0.44764808 1.7053889 -1.1818224 1.7722242 1.1777492 -1.6569965 -0.46388125 -1.232917 1.2587204 2.4705853 0.0018591732 0.08965958 -1.0556934 1.924918 0.9098731 3.7687879 0.37950468 -3.2586067 -0.8063302 0.37616858 -3.987248 2.0682604 1.9515045 1.0050327 0.89178115 2.305395 -0.51030934 0.06597486 0.57933646 0.45755222 0.07248466 1.7357475 0.29848036 3.7906613 -0.10655092 -1.3924724 0.2809447 1.814509 2.3743713 2.2049742 -1.8894361 0.7199382 3.309505 -2.4643335 1.0312192 1.2081901 1.9203179 -2.461257 -1.0091212 -0.12333164 1.1690075 2.7211843 2.0537827 3.255456 0.64489555 -2.076108 0.66339815 -1.3986921 -1.7786846 2.2707953 -1.1587065 0.67824405 1.5853833 -2.5691593 3.3514016 1.8923769 2.376351 -0.7361834 -1.2294099 0.45124876 -1.1166656 3.1306148 0.6105255 -2.0630174 -4.150613 1.1859764 1.1933795 -0.090613835 -0.3311237 1.1294876 -0.0014274716 -0.34335902 0.04881499 2.0997367 2.3300564 1.5469763 4.6655226 -2.2033963 0.35015205 -2.964499 1.0413709 -1.4951016 1.9946924 2.350558 1.3474572 -3.1358287 -0.021552972 1.1869752 1.2520454 -0.3106897 -1.4912447 0.0928051 0.7108352 -0.09514217 1.3766816 -1.8164585 -0.15371577 0.5987982 -2.3926818 -1.4352667 -0.77580386 -1.7474333 -0.20723012 2.2298903 -1.0818992 -0.09811064 1.7514944 -0.44315735 1.3262683 -2.9443278 -0.681041 -1.4525827 -0.6187434 -2.171468 1.8646569 -1.477401 0.7770479 -1.1260792 -0.069412954 1.2162791 -0.41928953 3.1311407 0.23281503 0.31025156 2.408322 1.2565866 0.5365202 0.7070379 -0.9559613 1.0295864 -0.46728122 -1.5260873 0.6804329 -2.1602345 2.6739473 1.3358135 -0.19184595 0.37783647 1.0124466 1.0025746 -1.1435746 0.46362826 -4.69673 0.39229357 -0.32525465 1.2147267 -0.1106593 0.5955056 -1.2863098 1.8736379 -0.056203645 0.28330636 -0.58960474 3.0350513 0.82947946 -1.766574 0.7723959 0.48870495 -0.2713095 1.8615315 0.14588267 0.38316643 -1.0934569 -0.18153167 -0.4644704 0.29600227 -1.4319293 -2.7052467 -1.128584 3.4213672 -0.3059135 -0.5515527 0.32062286 1.8752108 1.1567793 2.3598094 0.47329977 1.0413402 -0.9952327 0.77949154 -2.69726 0.053798348 -0.8053362 1.4377493 0.5565312

Methyl phenyl(piperidin-2-yl)acetate is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester.

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(S)-propane-1,2-diol is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (R)-propane-1,2-diol.

-0.67093533 1.5305101 0.6605952 -1.6065292 -1.2251033 -1.6827163 -0.6250107 -0.019417517 -0.40078264 0.42863178 1.1498975 -1.9219247 -0.9028789 0.6965689 -0.27974486 0.2983768 -0.11110936 -0.9680722 -3.3295891 1.0002531 -1.5752851 -1.7361412 -0.8116004 -1.3854582 -0.8072555 -0.08080677 0.267223 1.4103754 -0.2817989 -1.2544386 0.92498004 -1.327319 -1.2440827 1.076526 2.1262267 1.4974644 -1.0845497 1.5472796 -0.79778254 0.41608295 -0.5625843 -0.68503654 -0.54637134 -0.9646807 -1.0046358 -0.08085885 0.287631 1.0948999 0.15925986 2.625112 1.2112565 0.3690033 0.8904712 0.29778215 0.40775993 -0.023702659 1.2552462 0.84982157 -0.2665722 -1.418792 -0.32501796 -2.133665 1.6785082 2.2370524 -0.3662851 -0.09453058 1.6445076 0.2924617 -0.514554 0.091932386 -0.19382438 1.5292164 -1.2002604 -0.10471229 -0.89759403 -0.45488942 -0.87666917 1.5514181 0.3851042 0.9901771 -1.2575507 -0.060475826 -0.2458584 1.0204992 0.9514666 -1.1273801 1.2254598 0.749196 3.095881 -0.49403763 -0.5461736 -0.80196404 -0.24449947 -0.07739193 0.30583388 1.5192994 -0.13547768 1.1079167 -0.49386895 0.37242717 1.2111502 -0.4698065 -1.2628487 -0.95468307 0.074464686 -0.30169564 -1.1264707 1.7881317 -0.1772634 0.18388635 -0.9816897 -1.3747604 -0.9916127 -0.7477418 0.8219664 -0.6992579 -1.1739914 1.1858263 0.4487303 1.1572254 0.64404917 1.0715249 -1.6055198 0.27333525 -0.0907959 -1.2673519 1.5095143 1.9821724 -1.0684441 0.33927804 1.3950384 0.22332421 -1.6588411 0.78987867 1.7145966 -0.16398902 -0.36275855 0.46684822 3.2948806 0.417269 -1.7237421 0.038933046 -0.4532218 1.072842 2.4153976 -2.7051766 -0.7260198 1.5893247 -1.2244368 0.6330445 0.2985691 -0.34051543 -2.6666641 1.3147569 0.15280075 0.07397172 1.3667632 1.7689494 1.9423913 -0.8899706 -1.1904892 0.007311507 -0.41204682 -1.4092027 0.6154475 -0.0012560934 2.4428766 0.32681003 -0.2973312 0.99631435 0.1249145 2.0200531 0.49873075 -0.4669642 -1.2068207 -0.11896564 2.3546107 2.2055125 -1.5451436 -1.9178239 -0.59980464 -0.46968985 -1.5618207 0.64856595 1.0208591 0.1898191 0.13798754 0.62243843 0.8398342 1.1515622 0.9808287 1.9488593 -0.118676476 -0.28547972 0.5058351 0.28792638 1.0074687 0.80113053 0.41616425 0.15691148 0.3290817 0.357042 0.9144731 1.4441613 0.5613854 -0.49472576 -0.26708817 -0.466313 0.23963822 0.4846073 0.7996249 -0.264518 -0.5866038 -0.22346255 -0.6327727 0.7504851 -0.6343267 0.58038515 1.2620032 -0.7882787 -0.43742895 0.25552619 0.13485077 1.7211438 -2.0567646 -0.29221106 -0.71987176 1.1315675 -0.72267467 0.76696354 0.8025085 0.846522 -0.42588156 -0.5514406 0.91101027 -0.931281 0.77644503 0.3565591 -1.3965644 -0.9037499 -0.6684587 0.26935273 0.9421457 -0.37866184 2.187557 0.45436877 -1.0940523 -0.29662696 -0.6435341 0.3282357 1.2310936 0.6050977 -0.20127413 0.63167727 0.56829756 -1.3469977 0.8802662 -0.9125403 -0.3523277 0.86364186 0.0011350773 -0.8945087 0.1093839 0.096614644 0.549579 0.6297854 1.4251094 -0.27632472 1.2547861 -0.90693694 0.52043 -0.43938732 -1.1593719 -0.1835595 2.4395576 1.8799949 0.15001881 -0.6573249 0.38328028 -0.36169368 -1.0561318 0.36739117 -0.07245528 0.6795125 2.189866 -0.5446871 -0.82468563 0.47095764 1.6655662 0.6425665 1.2738826 -0.14880562 2.3756342 -1.9524891 -0.3393243 -2.856652 -0.99775684 -0.02256377 0.7760159 0.8816527

DPCPX is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine.

4.109929 8.121697 -3.1154642 -1.8310593 -0.5600188 0.7375432 -7.0771766 4.430805 -2.5151489 3.2521777 6.2924414 -10.0364895 -0.8061397 11.366268 -1.8417586 -2.8359246 6.428353 2.5473793 -8.29452 3.3600054 -5.2510166 -0.48993778 -4.7875524 -4.8755145 -3.9304297 -1.098415 0.7199266 7.6450415 -2.9426246 -4.999464 1.5217766 1.1396595 0.5424056 6.5812974 5.8685517 1.7009014 1.5580963 2.2812576 -1.2374487 -0.2989735 -1.690097 -0.82844406 3.6083906 -1.6202494 -4.638725 1.6647428 5.0216804 -1.9661126 1.0930214 0.080266 5.697161 0.6489818 0.514308 4.1865983 -3.3408518 -0.905877 1.3321873 -4.248577 -4.278033 -2.6524172 0.44845927 -3.8869276 0.7383374 6.4427204 -0.74041015 0.6759819 -0.55900556 1.2669241 1.20667 1.4371955 0.09682274 -1.6302309 -3.3342445 -1.8770629 -0.7115234 -1.7212398 -0.38624534 9.231501 6.525734 4.8881593 -3.4657617 -4.8891525 1.5325662 7.514228 -0.74348104 -2.4563901 3.6711998 -0.048188068 10.188599 -7.8705893 -0.24127664 -0.8718014 0.0699781 -0.53550774 -2.7083375 5.821359 -0.67336243 -1.3577011 0.1004975 3.6225786 -0.89993703 -3.3949685 -7.955107 0.8602745 2.4731333 2.4955592 1.3389298 -0.089247316 -4.369613 6.736539 -3.7393913 -0.6490616 -1.660875 -2.9318733 7.2385926 -4.0976973 0.84166193 2.1099708 6.1291504 7.248049 2.708929 0.13424706 -8.469987 -1.1000192 4.0471215 -4.909066 9.579149 4.731293 1.7861516 6.5356135 7.361221 0.10976847 -11.01749 4.625107 11.404776 0.53307515 4.547174 1.2201191 6.237232 8.134856 -1.7441256 -1.7265913 0.7276242 6.1824665 6.0322046 -1.681464 -5.1377335 9.159871 -4.537547 1.1825757 2.210681 1.1070515 -9.608191 1.5177206 -1.4486902 -3.443801 5.1482525 4.054998 4.3519793 -4.4434805 -3.7044356 0.15455967 -10.676716 -4.2077656 1.0572553 -8.562722 9.689473 3.1783001 -1.2501794 -0.3071487 -0.9779697 0.12828442 5.480665 -3.165963 -0.14999261 -0.6766887 1.5654072 2.39026 -2.8373163 0.43260235 3.4264858 -0.18603331 -1.8249447 0.5203842 5.9704623 -2.521868 0.4245321 2.5861022 0.6192153 -0.12358632 6.8555217 3.9069417 1.2041302 -2.6802304 -3.0482357 1.2786674 -1.7405591 -2.543591 0.36370334 1.6834376 4.499103 -4.235185 0.16554447 3.092283 1.8127466 5.595935 1.470073 -2.8617911 3.4797537 4.2108383 0.54269624 3.1714091 3.5502663 3.727398 5.2423115 2.050781 0.8207551 -0.9109358 -3.796019 -0.19031888 1.7287577 -8.119023 -4.408386 -2.164356 -5.9784374 -1.783988 0.6156357 -6.5022807 -0.384197 -2.0162828 -3.2473853 0.24080624 1.3775302 -1.1687728 -0.17681181 1.6703991 2.646914 1.9116542 2.6746838 -1.3124458 -0.41185313 -9.332902 -4.61167 -0.17694673 0.37447065 -0.40149382 5.745926 2.524284 -2.8027468 1.9126546 6.6940055 1.356916 5.053035 1.9690689 -3.4661732 1.3580601 3.5423875 -6.166168 -0.91024625 -5.4925375 -0.16365182 -2.0967655 -6.7383876 1.8617765 -3.564169 1.0924182 -1.0497036 -1.5833495 4.570402 3.0478892 2.0686672 -2.0629742 -1.0679811 4.3765273 7.5813117 -1.5905302 -0.19214493 -1.4761426 -0.677037 -4.3419456 -6.2591286 -4.508361 -3.3163972 1.1703874 3.1225853 -2.482239 -1.4250623 -3.2045867 3.38154 0.9668139 1.5904765 0.6090969 9.430257 -2.9950101 2.275045 -6.1162643 0.829851 1.0115169 -0.77101994 3.5814512

Oscr#30-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA.

9.584129 21.997086 7.92405 -12.051227 8.138526 -29.912603 -5.2834296 19.461462 6.350462 16.028547 18.131624 -17.897575 -4.989799 8.049841 5.570273 -11.853032 5.6469917 1.2399333 -42.278618 13.667419 -26.343073 -25.352228 -21.464945 -25.39269 -21.006668 14.096956 4.2722178 24.261553 -10.947821 -18.38385 0.27403542 -5.605097 2.8847988 20.57596 27.830591 11.143613 -1.5003875 31.252241 -3.3167987 8.671491 -19.421843 -5.8363976 -2.9559398 -8.206076 -22.9858 -0.038264856 6.3718987 2.374736 -4.0957017 16.747248 27.884535 -1.3242242 19.951351 12.12932 25.33835 -9.788349 2.8016777 -0.016008213 -9.2058325 -12.911037 5.0788603 -19.58323 8.720579 22.778528 0.6003241 -2.1862984 7.393341 2.1798794 7.1390853 -2.896569 -0.23620252 7.3335133 -24.557858 13.409277 -2.5629792 0.31951848 -23.16897 14.264027 6.388971 7.772116 -17.081581 -14.596017 -1.5164807 11.540479 5.6758885 -3.9742007 17.17046 10.466219 25.395937 -13.377135 -3.0188708 4.3207607 10.208661 2.033511 -8.406976 -1.8433572 17.692156 -2.4411597 9.806302 7.4079137 15.888456 11.267207 -16.203522 -2.3415084 -4.9486184 2.6980345 1.1632532 -2.3500366 10.388973 29.580978 -23.7804 1.1223586 -14.024886 -2.7528753 21.496292 -3.7796211 -4.163234 2.8798144 20.564573 20.086702 28.751436 0.65682024 -33.359257 -2.394291 15.452204 -38.87432 36.1921 23.035156 -4.9735727 25.790665 19.516579 -5.012364 -23.410027 24.942417 33.659992 2.0347126 13.846595 1.572179 36.89996 18.280354 -7.6306868 -4.99183 4.4503164 20.317993 38.363594 -32.107 -10.785019 38.76447 -30.879095 4.4129367 20.125574 3.523306 -27.373053 3.1540794 -10.515886 9.538299 26.914448 29.570084 36.096092 -12.179445 -24.817701 3.9717364 -26.79402 -15.243214 14.588657 -10.963942 36.708595 20.99409 -24.120409 3.7231429 12.561198 20.42525 10.843512 -7.93781 -0.93120265 -8.116405 35.231953 15.985166 -8.46488 -14.620975 0.05289176 1.0722516 -13.130632 -2.174728 16.254206 2.603796 -3.683206 -5.2126565 7.631629 5.7791333 18.040443 22.96684 0.2999032 -2.3796206 -8.073459 7.420044 2.3830404 2.0700066 1.7742497 0.75356185 -14.250612 -11.4128275 15.625809 23.75176 6.035971 -2.5277243 2.0606282 -2.6801345 11.655226 15.380415 0.47200316 0.7017902 0.1852263 -4.8582287 -2.4518583 12.793726 -9.045837 6.250866 18.431702 -4.228401 -4.896821 -5.412593 -12.264714 11.773856 -29.302177 -12.293962 -9.974576 0.2367871 -1.836776 3.7075126 -1.7322007 14.323845 -8.388697 -8.6862 0.39745027 2.6120372 29.581507 -3.8599565 -7.538044 -5.430176 5.929364 -3.5894837 0.054389894 -8.691485 17.542246 2.2589502 6.127039 -9.26313 -5.7643185 2.0844574 18.693056 7.2571154 3.7371943 3.0273569 -0.027385116 8.950158 9.12465 -29.05054 -11.39524 -6.118882 -3.6186132 -12.778955 -2.5047889 -6.6342487 11.491432 -6.434855 7.114425 -1.0782611 17.165672 -8.394394 -4.764444 4.278056 15.894039 -0.0710247 26.471184 15.705922 -3.898063 -19.462427 6.2103662 1.8258077 -0.48834443 -10.602396 -10.23772 -2.0023572 20.402218 -9.832129 -2.061041 -9.294587 15.603674 -0.22978373 21.583845 -0.23293349 23.603704 -5.9650526 7.597437 -25.765839 0.93291515 7.1925044 10.617926 12.826378

Cobalt-precorrin-6A(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-6A.

10.444528 12.00566 -1.1448171 -15.54677 -12.946283 -10.0334425 -9.635832 12.465454 -2.9246168 14.819272 12.092538 -19.074219 2.9980004 9.722034 -0.5709461 -19.766403 13.559463 1.4742565 -16.763601 2.0190969 -11.0732 -23.223736 -15.17905 -13.586287 -6.985312 15.222601 4.70675 21.13776 -7.8712425 -24.180605 -13.285406 -11.653116 2.5050557 16.7608 9.5645275 6.4422293 -2.0445302 20.771725 -2.4456866 18.657553 -12.149889 -7.594956 13.5231905 -13.812513 -15.196308 5.577726 2.063651 -6.6565323 -9.636119 0.49669734 16.31803 -7.3992753 14.92105 19.539188 8.727873 13.1610565 7.593568 -8.017741 -6.935586 -0.699335 15.103316 -11.950964 -9.080696 14.080011 -5.7368975 -5.755069 8.672269 10.011107 4.953193 -4.0704546 5.3239546 4.287496 -23.91424 -10.266363 -5.9238434 -7.0544195 -3.150192 5.5843253 9.04302 14.741904 1.0484712 -18.851223 -3.3014092 9.72929 4.220103 1.0669608 -0.5629894 12.374628 2.5784757 -7.391144 -7.456723 9.915861 1.2945662 -3.505437 -7.386401 12.757904 5.873323 0.23103243 -7.7469606 -3.5280514 7.7619457 -22.628994 -16.219667 -9.791008 -7.719567 3.156098 2.925569 -17.244146 0.37556726 15.959919 -7.845735 7.409105 -17.507957 -7.271827 10.554542 -1.0065144 11.710692 -12.642221 6.444561 18.884636 19.229227 -8.277454 -10.672725 -5.236869 4.7275643 -20.594704 17.456835 8.604321 2.5812166 13.71083 14.329521 -11.299738 -13.691966 -1.5664289 22.721739 10.529044 6.8098783 4.5677586 37.068806 13.262518 -10.321878 -1.4458421 -4.3762655 14.882497 10.301497 -25.104107 -9.201382 10.596515 -9.028874 5.713613 1.3996223 -0.28878728 -31.963373 -7.1684475 -3.7617688 -1.7005984 20.373371 15.935167 16.71052 -10.623063 -19.095448 11.311153 -6.786376 -15.906314 -0.2017635 -15.575635 14.174206 9.951195 -11.013462 6.7487555 0.19312091 4.47088 6.4429345 3.2467418 0.83212817 -7.845717 9.945293 13.860951 1.1850307 -4.9494014 14.542476 -2.3833115 -15.206153 -4.9292717 12.6833515 -4.9396315 -24.121536 21.545181 4.793077 12.228118 28.861048 23.458353 -1.4001127 -4.373429 -10.484947 3.1159544 13.16388 3.5271988 5.4124603 -7.732414 -15.507865 -6.268548 8.492286 21.633577 -10.505466 -2.3385925 11.966532 -0.37085068 11.01565 12.606957 -3.193161 14.557116 6.6949053 -11.016497 20.384846 -7.649357 -13.46114 -9.278543 7.5307727 9.759026 9.548506 -9.877318 -15.383349 11.914344 -26.311882 -8.486816 13.250015 -2.9685779 -4.0397496 -7.956076 2.359531 8.970005 -6.239854 -22.785307 11.845784 6.103763 22.587019 -7.6498857 3.4220042 -6.526634 11.882463 0.99296296 -18.614996 1.0966614 -1.1084602 -17.601309 6.210601 15.550046 -4.2784133 -5.1299205 22.362865 7.269023 -10.487007 4.051091 -1.4391061 7.4236135 22.657246 -8.259167 1.0987179 -21.838562 5.3414483 -19.71049 -5.2552896 7.2323003 -6.520539 8.533257 0.9484983 -3.9076962 8.88155 -8.870341 -9.913646 12.865073 23.2458 28.599945 11.840064 -2.4664183 6.4713907 6.442032 -16.808128 -13.762749 -16.268072 -3.3976889 -5.571318 -9.628888 12.395879 -6.9779625 -2.5743272 0.725004 16.90897 -7.0037007 29.92036 3.8365173 20.565557 0.58953685 -4.5274463 -21.047846 8.117353 4.5754886 19.71017 14.965762

Methyl 12-methyltetradecanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has a role as a plant metabolite. It derives from a 12-methyltetradecanoic acid.

1.1519511 1.7146888 0.60571456 -5.688465 -0.26274022 -3.7855053 -2.1565757 2.57855 -3.8361092 2.0146148 3.5823965 -7.0305915 1.3849094 -0.32873636 -1.5543458 -3.3102143 -0.58961356 2.0970435 -5.9719934 0.6642864 -3.82894 -2.0817907 0.30603 -8.085669 -2.5623434 3.2173665 0.18522656 6.8682804 -4.0721083 -3.7162545 0.95282805 -3.8398829 -1.7475306 4.8745003 5.0414352 3.8856955 -4.208851 8.184516 -0.97756416 4.91743 -0.8626225 -4.6436214 -0.8475744 -2.3427584 -6.5466843 -1.7112691 -1.750292 2.2268147 0.31955862 5.656655 4.569194 1.3638389 3.183045 4.344621 2.622076 -3.710424 1.6349236 -1.59628 -0.4547209 -2.425391 -2.2020867 -7.7539363 1.0094794 9.45494 2.8565288 0.41472122 0.5804775 0.091019 2.5539837 -0.648192 -1.0305058 0.16797023 -4.1229253 3.300491 -1.6348356 -0.602514 -2.2118058 5.0440803 1.0130312 2.466668 -4.867895 -0.69066286 -0.7548748 5.0272903 2.6063704 -1.128293 1.8793757 0.98614407 9.015589 -3.311673 1.034259 4.419736 3.3770127 -0.094433114 0.83656394 1.0827461 0.98314005 0.8749035 2.92985 3.8069792 2.8016295 1.7679247 -3.52574 -1.3269205 -5.536055 3.63671 0.57917315 -0.4512413 1.217168 6.5565214 -3.1722472 1.6321157 -6.533213 -0.7175316 0.45590276 0.031636097 0.022889413 3.0732312 3.5022554 5.772518 7.4532814 2.462673 -4.189756 0.27196234 2.5369663 -9.755724 5.56293 6.583618 1.1201535 3.4166234 8.677897 -4.4890003 -4.1486177 4.045193 3.9245017 -1.3592772 2.3260064 3.0728495 9.5425415 -0.0022184476 -5.445704 0.7305423 -1.7526197 2.4937122 6.818673 -10.674409 -3.4090257 6.0381713 -5.1131887 1.7056051 0.8840964 -0.3808071 -6.1458573 3.2506034 -2.3043082 1.2333058 3.8120947 6.8220134 9.688533 -1.157832 -7.3552527 1.2389177 -3.6191764 -5.7979803 4.0309405 0.19849186 5.1122184 7.3139653 -4.4759893 4.0693645 2.896035 6.983904 -1.8524023 1.9055308 -2.1726422 -1.7859762 8.925903 5.008794 -8.614211 -9.975615 2.1555943 0.8677114 -2.934567 1.5535723 5.305227 2.419802 -3.0658739 1.9576119 3.4935021 6.766784 1.3828335 8.384764 -1.5616584 -1.674633 -0.0029970966 -0.3219524 1.926336 4.1899724 3.3020477 1.5389925 -4.1196914 0.043623388 3.031061 3.943192 0.46831253 -4.5957274 1.4181521 1.054334 0.9952758 1.7787201 -2.6850653 -1.1263758 2.3646455 -5.888965 0.21757314 -0.258374 -4.4988093 -0.87623835 5.4137435 -1.5642118 -1.842175 2.997482 -4.0489354 3.4950254 -12.279828 1.7797511 -2.7905276 1.5147078 -4.67177 4.6402364 1.1567209 1.7266514 -4.1898923 -4.2766776 2.3337123 1.2831284 7.0907035 -0.21382573 -2.5877364 0.32364133 -1.5171974 -0.16727741 2.8894484 -1.8178335 1.3493342 1.7338362 1.4848807 -2.0197756 -3.4499495 3.405481 3.47588 -0.95706254 -0.77116615 0.28170493 0.83924615 -1.6531277 3.1084754 -3.7011082 -3.7538722 -2.1434367 0.895596 -3.6235223 -0.8949084 -1.9427187 4.4971437 0.72585 0.34956527 -3.328058 4.917788 -1.7853947 -2.808827 -4.08178 1.7129817 1.8499453 1.589785 5.1722374 -1.7210916 -1.7016592 4.821315 -2.935223 -5.77641 0.18591443 -2.7405822 0.1065864 6.0589666 2.5391152 1.2840797 -1.1125321 4.3522553 2.6405106 6.7770343 2.4495103 4.7710967 -1.7484978 0.9764991 -6.2028804 3.0122557 -0.3490281 2.0922253 4.7547464

Acetyl-beta-methylthiocholine iodide is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine.

-0.31102058 -0.44988108 -0.7355462 -1.2921827 1.5246916 -1.7527419 -0.10872088 -0.62833744 -2.4517713 1.771492 3.4366562 -3.5317578 1.2630041 4.056585 1.4307294 -1.8781062 -1.843813 -1.8374552 -6.344418 1.443923 -0.8723078 -3.734229 -1.6617209 -1.1065818 -2.6744542 2.26893 -0.50136995 5.3220544 -0.61884755 -4.998148 -0.7185913 -2.7441661 -1.1254822 1.8234931 2.473654 3.1505466 -1.7239558 4.719253 1.2589021 2.5607297 -0.67652655 -0.4702444 -1.1388471 -0.117141604 -4.148583 0.3557608 3.1869974 -1.7418212 0.9958263 -0.11536619 3.1064124 -1.7995578 3.3266625 -0.3912314 3.820129 -0.95640326 1.4423794 -0.004103206 -0.48365054 -2.749114 0.21717778 -3.365308 2.2332492 3.961476 -2.3655481 2.280978 1.2416676 0.11067054 -0.40818092 -1.9830933 -0.4425146 2.1102448 -3.22973 0.595599 0.6276958 0.8990009 -4.603457 0.5653016 1.0471292 3.4973445 -0.853395 1.7041723 -0.7691872 3.322819 1.0721583 -1.6564071 1.1156714 -0.60629326 3.565646 0.4529398 -3.4326525 -0.1065324 2.1723993 0.26285753 -1.6191665 2.515122 1.9133961 1.4327239 -0.20454566 0.7746089 0.8715582 -0.5842547 0.98160845 0.3912372 -3.9538128 0.2211788 -1.69548 -2.452748 1.6510469 4.0406985 -3.1213965 -1.4063096 -5.179855 -1.0104303 1.1279945 3.6478345 0.541058 2.8005538 0.5505519 2.2452385 2.1742806 -0.37810224 -0.06022188 1.4250047 0.30025357 -8.248105 5.773735 5.2862635 -0.58307433 2.8602333 3.3289406 -2.1562686 -3.1892984 1.1694443 0.72337735 1.9516335 0.12793067 0.36859912 5.683603 1.3623166 -2.5216222 1.7647251 0.2711301 1.4668722 4.976092 -4.555975 -0.06344113 2.2868037 -2.6326737 -0.118154585 0.5569028 -1.6574262 -7.225871 2.0749943 -0.77422464 0.69655097 -1.2474312 2.2027714 4.6407723 -1.7570273 -1.877136 4.015071 -1.3159348 -3.6627946 1.3669752 -1.3825052 1.0073831 5.480175 -0.53340113 1.8462163 2.1424658 5.237363 0.76471394 3.849715 0.5573246 -0.34802568 6.8931093 2.6045775 -3.5031474 -3.7982333 1.7077292 1.0617793 -2.3898103 -4.064523 2.515228 1.3413988 -6.579949 2.61518 -0.6339861 2.0196917 5.783001 4.791452 0.60231155 -3.2290406 1.1705788 -0.8806506 0.2486031 2.5256886 2.1434085 0.6903267 -0.38787398 -1.1470839 0.5310786 0.07953043 1.006867 0.39022094 0.87381786 -1.5201602 2.654697 0.42902604 -0.8661737 0.37573564 -0.18209434 -0.58620185 -0.12204832 2.6103265 -0.7672969 2.5832095 1.9700285 0.07904935 0.500966 1.9917864 -1.7346514 -0.9572035 -3.8135355 -1.0561433 -1.2926433 0.08341211 0.36543986 1.4500159 4.909343 3.0908828 -1.4255357 -3.0340161 3.0560017 1.0758837 1.2012575 -0.42595795 -2.4876244 -0.8212173 -0.7469072 1.3602848 1.5365958 -0.73218715 -0.2459287 -0.27738294 0.10332336 0.62994736 -1.5634354 -0.42959297 0.008166683 3.767994 1.7119244 0.58991414 -0.22047274 -0.24239028 1.7795318 0.6923659 -1.1310244 -2.1076348 1.9826375 -1.9483358 -2.7136478 -1.9575421 2.4236639 2.044308 2.0740137 -1.3874313 3.0622048 -0.04967249 -1.9602976 -1.3547038 2.7298741 4.4432383 2.5115047 -1.1854624 0.45299965 1.4813881 0.15158165 -4.0666656 -2.418592 0.03292069 -1.1268182 2.198995 1.6822034 0.54351276 1.7486789 0.680763 0.9456022 0.2231381 5.138882 2.540273 2.2288742 -3.0538645 1.3868148 -4.7904115 -2.204389 3.6733336 1.909562 1.0375775

Glutathioselenol is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as a metabolite and an Escherichia coli metabolite. It is a glutathione derivative and a thioselenide. It contains a selenol group. It is a conjugate acid of a glutathioselenol(1-).

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Ezogabine is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, an organofluorine compound, a substituted aniline and a secondary amino compound. It derives from a benzene-1,2,4-triamine.

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4-carboxy-2-hydroxymuconate semialdehyde hemiacetal is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-).

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Loracarbef is a synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion. It is a tautomer of a loracarbef zwitterion.

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N-acetylphosphinothricin(2-) is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin.

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7-O-(6-sinapoylglucosyl)isovitexin is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexin and a trans-sinapic acid.

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(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organofluorine compound. It derives from a sitagliptin.

3.5148096 9.961335 -7.0613413 -0.6018861 1.8869002 -5.062767 -16.985126 -0.016386174 -2.6576922 5.704893 7.127606 -6.8795056 -5.56523 16.079681 -3.7169142 2.001319 11.4742565 -1.9044667 -12.225434 11.5000305 -12.510546 0.9600547 -4.1522098 -7.766591 -7.764641 -0.6377427 1.566078 8.529275 2.9543338 0.8838807 -0.34462628 5.5545425 4.202091 10.985702 2.4455535 -0.6257957 10.401125 2.2288027 -3.1005 -5.754579 -7.1788683 0.66259605 4.7910085 -0.53526497 -4.3623805 -4.2931514 7.1356 -8.791929 1.2868195 0.11345731 5.633917 2.2740982 4.5594406 -0.61448616 -4.5775642 5.2254677 -0.07550398 -4.961185 -6.8804398 -4.3952436 5.5298433 -0.98529464 -1.620728 5.489463 -1.2385662 -1.0653048 1.5680382 2.942712 2.2547445 4.193577 -3.920187 5.2486353 -0.17214647 -2.3148665 -2.8009663 -5.5553117 0.46356675 10.40237 15.885938 2.836805 3.680973 -5.5142083 0.24619381 4.3660455 4.3777122 -9.321505 3.7887235 -0.26809126 18.133146 -6.682706 -8.515912 -12.383858 -0.43563887 -1.2051547 -4.71392 4.9175916 0.6729479 -3.8357477 -6.2222705 5.137312 5.209115 -8.380462 -4.883561 -1.9065384 3.1360724 6.6566987 -1.095691 1.895394 -4.5320797 8.099253 -5.326452 0.42163208 3.656108 -3.7239704 7.043042 -12.137809 -5.322261 4.0698023 5.0054936 6.26321 6.0810046 -6.491901 -10.842671 -1.0088153 4.9773893 -7.4348083 15.526923 8.3707485 -1.9869128 6.0487256 7.5524735 -3.0609462 -18.713783 9.066083 16.329103 6.646053 4.329905 -3.4944198 2.8976479 6.6463556 -1.9676666 2.307584 5.1882033 8.923995 8.402887 -9.118889 -9.607025 11.38718 -8.538321 5.1413064 3.1707432 -5.5639973 -4.375216 3.9972935 -3.4544253 -3.2996185 10.250682 7.5696235 1.1002593 -6.5322785 -3.8853471 -4.0276237 -9.497522 -0.33718166 -6.983473 -9.533586 16.64476 -1.0653565 -2.956179 -3.560346 -5.3539305 -5.909984 15.007456 -2.7854438 9.193886 -6.0419765 5.057209 3.329473 -2.3438888 7.7795587 9.699812 3.5610332 -2.9810753 -4.520368 11.870144 -2.1189501 -6.0742555 0.9048879 4.8034725 5.1474643 16.298458 0.49089733 0.28987905 -9.378858 -3.1434891 -0.77818304 0.99529415 -3.8413796 -1.3300792 7.3935747 10.247435 -1.523643 1.6359975 0.9612025 1.200709 6.9556093 -3.080599 -4.5671916 5.8573656 6.4663143 -1.8199363 7.025817 2.6679509 7.237628 11.605679 6.3356204 -1.1340917 0.34830663 -13.0047035 -1.0826324 9.635842 -13.968193 -7.348048 -7.0957446 -7.401514 -5.9836082 1.4916583 -5.5079937 4.3699427 -0.97659737 3.5138838 11.364555 6.420191 -2.4223316 0.57844824 8.102872 -2.354264 7.939601 4.552946 -1.7292298 -0.121651575 -9.257191 -8.384527 10.316388 -3.4122932 -2.2122421 8.534691 7.179006 -8.510831 -2.3488579 6.409551 9.788874 11.818742 -0.30684438 -10.04552 3.8743677 6.221003 -12.590875 4.3601336 -7.315701 -6.0647707 1.453898 -6.490507 3.6929548 -12.335412 -6.6196747 -0.91618025 -1.3640316 3.427876 4.534637 3.4732175 -0.045106914 3.2460475 7.377351 19.174936 -8.657181 1.2851325 -2.2924685 -5.609495 -5.7141147 -11.564016 -3.3742862 -7.316393 6.60388 2.6489322 -6.5741076 -5.324662 -6.9544115 0.83047706 0.7949614 2.7105606 -0.89037484 13.606346 -3.5445008 4.4898496 -13.396376 2.9669285 6.174211 0.31151438 6.0991206

11-HETE is a HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-HETE(1-).

4.3002357 8.450973 0.91297406 -5.893927 -2.1332953 -5.568806 -5.9149027 2.9262862 -9.151524 6.797 10.259041 -6.5573926 4.5646963 2.3428798 1.8707504 -4.174144 5.1697063 5.309343 -12.640519 3.0746932 -2.22566 -3.5091217 0.0037247539 -9.597647 -5.607003 5.09512 3.9583037 11.324535 -5.70485 -6.5700035 -0.4933625 -4.428869 -3.2485838 5.324271 12.322356 7.7089806 -0.34396577 7.8093486 -0.6072802 5.327241 1.4314718 -6.953694 -0.95478296 -0.7222692 -8.396727 3.512879 -0.625685 1.7926902 -2.541688 3.1350596 7.148927 5.724908 6.035375 5.919883 1.3013647 -4.9911957 -1.7676301 1.0076312 1.6705422 -5.1105766 0.6740815 -9.100687 -0.41096452 10.876933 2.7094998 0.81637365 2.4188263 -0.6213657 4.6511636 -8.230799 5.189139 -0.948279 -5.5010967 1.5673718 -1.4909942 2.7187154 -4.1971073 7.654448 3.9017708 2.9657 -4.3709083 0.5649762 2.5507603 10.183268 1.572181 -1.9596931 -2.1494086 -0.5297537 10.392011 -6.7481647 2.9004624 3.064487 7.5362463 -2.0608573 -1.2951674 0.91384923 -0.95994574 0.3093726 0.75239104 3.3822308 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144776 2.1332088 3.993038 6.1494074 -4.99707 0.6287264 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812474 5.657703 9.700581 11.837364 0.8056368 2.5940692 1.5132829 7.5544415 -16.264034 8.33145 11.9207945 -4.845411 8.172346 9.782062 -5.6848145 -4.3281603 2.0368435 7.7971573 -5.553107 2.431444 0.50658673 12.305995 3.2400932 -2.89084 0.8636642 2.7641406 5.286788 8.549093 -14.921763 -4.3198133 8.192433 -7.3713446 -1.0657661 -1.4943669 -2.665442 -10.134781 3.530234 -0.90461296 0.2912601 0.30752388 9.002225 13.488268 -2.4478798 -10.67765 6.5769153 -0.4198704 -5.284168 8.374287 0.6908634 3.6347716 9.401485 -3.0017169 5.3070164 -0.11174806 8.873035 -0.8010398 2.86722 -2.2385113 2.9545956 12.212953 3.6963754 -6.700608 -6.2045608 1.6616471 1.6887689 -6.9404254 -0.065024264 7.061345 3.6705723 -4.7053275 -2.0465071 4.0176206 6.827553 2.7968311 11.156951 1.0064108 -3.2659483 3.5954278 5.677117 6.5433655 3.6062534 6.1253123 1.9886951 0.17395064 2.061177 1.6384994 -0.28279632 2.7189796 -4.691156 1.0919931 -5.033985 4.1155252 -2.2261882 -2.0040166 3.090414 6.93335 -8.572887 4.524226 -3.8543482 -0.24154063 -6.379684 6.5943456 -4.0811048 -3.2439399 8.885174 -5.1032276 4.5948668 -14.92757 4.3600445 -7.636678 0.11996861 -4.154397 6.0090003 4.037934 1.8235583 -0.25301582 -4.4256253 3.0437531 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.6048548 -1.8092983 1.9072874 -3.4731789 1.1306242 4.804866 -2.7036738 -0.5476972 -4.806112 9.897632 8.151922 1.3910131 -0.7072408 2.7832344 3.0045838 -5.799203 9.726538 -2.3329291 -8.401613 -5.08927 4.686301 -5.519284 -3.9730635 -4.089567 2.141141 3.3535073 7.955942 -3.9255612 7.864758 -2.7073774 -4.353975 -2.330801 -0.06572968 2.1121225 -0.57880396 11.677721 -1.3891662 1.7656804 6.586658 -4.8133817 -7.7550135 6.0046296 -3.1270776 2.0433435 7.492929 6.1196227 0.66365856 -2.8751795 7.651996 7.356862 5.7918596 1.5369924 4.9139676 -1.7732517 2.3842225 -1.8292562 2.0109568 1.8674309 2.6110177 2.1978617

Pyripyropene A is a sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups. It has a role as a metabolite and an acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is a sesquiterpenoid and an organic heterotetracyclic compound.

1.8111632 6.488716 -1.4635627 -5.4169607 -5.8873534 -11.856622 -8.923119 2.2936053 5.6505375 7.3008757 10.879103 -7.0158076 -0.909163 12.831096 6.20705 -3.4866917 13.116792 -1.635817 -18.408415 4.288343 -2.9611144 -14.493367 -6.4992476 -2.97378 -7.861517 -1.8747627 -0.7896644 18.50145 -1.6697007 -9.327611 2.423184 -2.2662497 1.0724168 7.716892 10.923073 1.6452757 0.39810276 7.267129 1.703629 -3.959398 -5.2331 9.07785 8.851674 -10.499085 -2.8660483 -5.6349792 4.814849 -0.5996914 1.6803603 9.884416 11.425859 -7.0296717 8.763496 4.516337 4.562745 6.024212 -7.1897078 1.3503327 -5.7027354 -1.6031845 4.794348 -7.3392487 -2.8911707 13.928739 -6.7366285 1.2706643 6.300515 2.0093992 4.6953483 -0.32338285 -4.180669 3.0665731 -11.185188 1.014231 -0.18949495 -2.8659813 -13.557419 16.160591 7.255154 10.428445 -4.9902077 -3.0174642 0.589098 7.806021 1.021238 -5.986131 4.69956 -4.7544913 17.851381 -5.942916 -0.2266644 -4.975655 -3.148996 2.4118779 -2.798278 1.6929998 5.686659 4.8107224 -4.74611 -6.198066 2.1851032 -12.122765 -10.553253 -2.5481672 5.8269243 6.336311 -3.7202919 -13.79281 -1.5889206 9.437283 -8.367362 1.0055827 -1.3500028 -3.2575524 13.744824 -7.337559 1.1246896 2.8145509 9.441277 12.59235 4.6226487 1.5091072 -4.4479256 -4.106307 11.515023 -19.625175 16.346153 8.782333 -3.0345583 10.383843 4.771785 3.8909817 -14.966951 8.912862 18.65381 9.142626 1.776225 0.20578825 14.45684 15.751989 -4.889316 -1.4039017 -3.2867692 6.0605636 12.910003 -16.965775 -6.233679 7.3008657 -11.979506 -2.4937472 3.281478 -1.15559 -17.588562 3.6226323 2.546697 -0.04677151 9.16017 6.0556397 12.266538 -11.655537 -11.997388 3.9291968 -4.963227 -8.876775 -2.3621626 -3.3063793 22.066507 10.546502 -15.00955 -2.9132671 5.680006 11.926611 5.92176 4.0329504 -3.732387 -6.0726 5.498899 9.760173 -5.286763 0.40881303 -0.77124935 1.5570097 -14.840894 -1.9884672 3.841355 -0.7274157 -11.130823 5.5483522 1.230835 1.5146953 12.640657 5.779576 2.6353462 -2.3756204 3.648843 -3.648539 10.485861 -0.6937205 0.19188529 3.9184887 0.3913252 -4.9659953 3.2147732 12.513109 0.076131 4.2232785 6.776041 1.7155188 8.514566 8.678509 -0.8486907 1.330167 -2.5577092 -7.3969913 2.9782276 6.0103745 -1.6043329 1.1677418 2.7678323 2.8017285 4.7507114 -8.449115 -11.374047 0.7764834 -5.2286215 -4.82093 1.1474477 1.4630793 4.6800966 2.9965363 4.500025 9.53414 4.165309 -4.0914636 -1.2163446 4.7803 4.363586 -0.0154313 -6.9452047 -8.371443 -2.8305967 -1.0601192 -9.914894 1.5212252 -1.5686171 -4.6169987 3.806434 3.729467 -8.314517 -5.9169226 3.3538675 4.97417 -0.5087615 -0.41309828 -1.9999739 6.869403 4.8561835 -8.255854 1.6907446 -3.3455875 -5.2329383 -2.616665 -5.5133214 1.7255304 -7.8280253 -2.70399 -2.891529 1.1278967 5.6138206 0.1612711 2.759568 -6.293403 1.3910091 16.57369 14.475798 -0.83897436 -0.04272385 2.1739745 -0.9623699 -1.7478031 -14.370135 -6.6345944 -3.7240672 7.568066 4.034088 -7.2909226 -3.747103 -4.1991434 11.419061 4.915596 9.557402 -0.4657001 17.651184 -0.76261926 -0.3492036 -17.458946 2.4957561 -3.863008 4.032403 8.534286

17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate is a carbohydrate acid derivative anion that is the conjugate base of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside.

1.863952 9.907433 2.4038665 -3.3723352 -2.254737 -22.599873 -3.1522555 -0.22783962 10.566513 7.947597 5.636613 -8.637064 -8.890786 12.45549 5.7721086 -1.7176814 10.574187 -8.374553 -24.176836 14.575497 -11.242871 -17.206007 -14.865076 -8.695683 -11.425553 4.4041595 2.7707417 16.215694 1.078036 -7.7565417 2.9012625 0.053818613 4.1282797 11.828137 19.696432 0.29383832 -3.5842211 11.331269 1.0297799 0.94858176 -14.383893 6.056534 5.8392873 -0.97137237 -0.6989161 -3.2903664 3.775818 1.9647453 -3.3794823 20.54203 11.38964 -5.428729 11.590588 1.4266294 14.535863 5.052685 -4.3489695 10.607608 -5.3780684 -0.2394565 5.571169 -8.351487 -2.9190013 8.755814 -7.509569 -0.06928304 4.9333763 5.263449 1.125518 -7.763285 -1.5502343 7.241875 -10.990212 1.8140938 1.3685805 -11.134152 -19.58872 16.553192 4.8596735 6.9182324 -9.47547 -10.562774 -5.8274446 6.7093606 6.7941995 -8.386589 8.672136 -0.42271662 15.665969 -6.723077 1.3625972 -4.253561 -4.677844 6.0500703 -3.652461 -1.2570955 6.441138 2.5651386 -4.1428685 -4.5112877 8.620249 -9.877694 -18.51615 -0.07619169 12.948529 5.8660045 -7.222562 -7.874359 -2.3768132 10.038897 -11.676148 4.849978 6.5306115 -2.046097 19.326935 -13.994298 -1.7078081 4.8476753 12.88055 12.429348 10.250547 3.5901732 -12.021702 -6.593034 13.34426 -24.712214 21.551926 11.304683 -13.815332 11.5507765 2.6515586 5.2067375 -18.98668 14.8474045 24.918423 8.419515 8.103647 -1.9691973 18.956877 17.023573 -10.654375 -0.64781225 3.9862137 8.302113 20.573225 -11.270956 -9.691007 16.433287 -13.567098 3.3733103 7.1846104 1.1620445 -13.491093 3.46013 3.0048213 3.6240087 19.709455 8.6210165 19.276411 -9.034722 -21.611685 1.9608746 -12.256248 -4.0471926 -0.41881835 -6.345813 30.533054 8.938927 -12.801447 -2.1530735 4.7128344 9.590432 9.795962 -1.3270943 -3.363603 -2.4546037 10.102529 15.588951 -5.0390925 1.410497 -6.7537184 5.8747416 -15.545789 -0.9944464 4.910037 -4.758129 -0.5514155 -7.0959897 2.396084 1.6980156 13.076457 6.734847 5.820876 2.5342102 -1.650604 5.8958125 6.6424203 0.93748605 2.5834346 3.4553113 3.6890476 -3.6650164 8.5622225 15.985996 6.9454374 3.7986166 -0.107912585 1.6753868 1.5982823 11.367637 -0.23320222 -1.5248696 -8.606857 -5.4305916 0.42369577 9.722015 -2.7298737 -3.566722 2.4618993 -4.0225205 4.0454593 -7.540202 -6.8006887 6.8794284 -3.5799303 -12.401317 -6.5776334 1.734315 2.8969243 5.817297 -0.5069532 4.5974503 5.67779 -0.2549919 -1.6879231 3.8077064 9.599131 0.54258126 -10.596846 -8.301688 -5.5693517 -5.9413104 -5.379745 -0.3223049 2.5028968 -0.3825514 3.7741272 -1.221741 -5.152844 -4.88459 4.93676 6.3135395 -4.5521536 7.005074 3.3006766 12.395169 5.609204 -17.30723 -3.1355915 2.0040696 -9.879112 -4.2535553 -1.6018512 -0.30960637 -6.948158 -6.5112214 4.605144 3.3597023 12.650344 -0.13254541 -0.3008918 -1.3750427 0.5073935 10.216649 20.656458 7.8693633 -0.69394577 -6.011044 3.0364444 0.5563977 -8.267805 -9.305747 0.4835761 2.1847236 9.0405245 -13.887251 -10.196397 -5.825949 17.607428 5.534424 6.621215 -5.945525 23.663876 -2.3100252 2.540141 -20.554295 -1.0094131 -6.6710725 8.869085 8.415475

Decyltrimethylammonium bromide is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion.

1.6284462 0.4529622 0.47243848 -2.8546708 4.7955494 -1.271881 -1.5098712 1.8911843 -4.3576684 2.0058813 4.6296864 -5.5402503 1.2507637 2.862095 -0.11631533 -2.8313594 -2.7146602 1.9264247 -7.327098 -0.40064582 -1.5085291 -3.706918 0.06919065 -4.922302 -2.216313 5.138831 -1.4128957 5.48959 -2.42659 -4.878049 0.39069155 -3.529444 -1.0659368 1.9462204 3.5071838 4.0264316 -3.1789217 9.819485 -0.26170442 4.054233 -1.9031689 -5.0420136 -1.5476781 -0.60164034 -6.3320465 1.1427739 1.0272053 -0.45582366 1.2267118 1.0260282 3.6022809 0.013264783 4.5782294 0.45785874 3.597921 -4.5448766 1.2394998 -0.78083205 -0.13594338 -2.799466 -0.48392308 -6.260104 1.8679919 6.827545 3.2639723 1.697939 -1.1846869 -1.3929021 1.209165 -3.3313103 -1.2891741 -1.3096685 -2.404713 3.6548407 0.9842497 1.6287026 -2.2457333 2.5856495 0.8036766 1.9665128 -2.59674 0.66288155 0.009894788 4.489229 0.24240673 -0.26370004 3.2034793 0.69702643 6.87554 -1.8241018 -0.5414533 3.3662357 4.1691766 -1.7931118 -0.6023017 1.2525508 1.7460397 1.3711197 3.4377272 4.6352763 2.3784144 2.0649827 -0.62583715 0.8969162 -6.907379 3.410834 0.7591017 -1.4729939 3.4672623 6.445585 -4.279976 2.595521 -6.0349393 -1.8875694 2.7440588 3.4046388 -0.0860385 3.099741 2.5892262 4.584465 7.130596 1.0407535 -3.5934863 0.7856056 1.3795851 -12.35847 5.3852067 7.3174014 1.1155076 4.6403227 5.6401863 -5.1846037 -2.5085628 1.351691 2.445575 0.9953002 3.390415 1.1201464 7.672895 -0.2759266 -4.7768583 2.689676 1.1048003 1.4923987 6.8405643 -7.0893445 -1.5073129 5.873864 -4.671147 0.59984404 2.1680284 -0.8976197 -6.887038 1.9605992 -4.004773 2.9371157 0.89941406 5.3273516 8.93233 -0.2056446 -3.1516533 4.3691044 -3.8553364 -4.836479 5.3220367 0.42553595 1.274365 7.1570354 -0.6014346 4.9577074 4.790973 7.302934 -0.42428067 3.2419443 -0.5405116 0.6852326 9.840221 2.0274084 -7.329682 -7.349371 0.9869239 1.888891 -2.9423828 -4.0238705 5.0540266 2.0498405 -4.7873273 1.7944407 1.1244888 4.5153146 4.4340043 8.122606 -2.0064683 -1.5122881 0.6700641 -0.10617298 -0.81188726 4.6405096 3.25238 1.5040396 -2.535488 -1.1965631 0.98876977 -0.35039428 2.561377 -2.703403 0.5182241 -0.77801305 1.3094171 0.52835786 -3.2518458 -0.30403042 2.20287 -4.255122 -1.2482586 0.5493612 -2.7366629 1.2258902 4.6567006 -2.5471141 -1.5900053 3.4292772 -2.6595318 0.54745173 -8.840438 -0.9580714 -3.5026848 -1.092254 -1.0887958 3.2063227 2.793131 1.8520403 -2.450776 -3.2592578 2.0211394 0.7626843 5.2993817 0.05500533 -3.5099385 0.66760623 -1.7171136 -1.1804162 2.5939407 -1.2180691 1.474631 1.997542 1.181001 -0.14286402 -1.7016879 3.1589704 0.99161565 2.6183689 0.4828604 1.2755486 0.845655 -1.3924025 2.680652 -2.3709567 -4.086651 -3.9372027 2.289233 -2.7540514 -1.7084743 -3.892725 5.2483654 0.92223966 0.80124044 -5.138358 4.5752435 -0.3156657 -3.4956958 -2.433613 2.2742176 2.7698333 0.69460547 4.2776318 -1.5744305 -1.177588 3.559147 -4.3552766 -2.2237995 -1.7649128 -2.1870956 0.0106681585 3.741678 2.6281314 3.0665648 -0.55483335 2.0205507 2.353647 5.483619 3.3345602 3.3522687 -1.3639345 3.2999973 -5.648825 0.18909413 3.0105057 2.4911425 2.9141665

12-crown-4 is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent.

5.431942 3.0180068 0.18802294 -0.5919866 2.650559 1.1768322 -9.868013 1.2303157 -3.6054845 2.04325 7.105871 -1.524206 -6.4766808 5.216286 -1.2699579 -0.12192814 5.0276303 1.5133531 0.5118606 5.071486 -5.610924 -0.41206875 -6.96222 -1.9982792 -3.192497 -1.2630055 -1.4160416 6.557176 0.59430104 -0.03795673 5.4719744 -1.6982074 1.0369275 4.500621 6.413639 -1.0816619 1.9944125 6.155885 -3.2143192 -5.614777 -4.960553 -2.1361055 6.2839446 1.8284293 0.06719507 -3.6777532 4.201861 -5.8010445 0.3859635 0.40803903 2.5390072 -2.3428235 4.0068173 -0.903873 -3.225203 3.0035434 0.73900205 4.316375 -3.6913807 -0.5919047 4.3666773 -3.1619532 -1.0314974 7.0584307 2.8159251 -0.6644427 1.526197 1.0750179 3.4925628 -3.6760385 -2.4926221 -3.4346166 1.4307019 -0.9151562 0.93097943 -0.3686363 0.9379182 12.481876 3.5709445 0.52465487 -4.5986977 -3.3442311 -0.13071167 3.8350987 2.2473624 -5.016943 -0.6561638 -2.235396 9.586839 -2.7959309 -1.740061 -1.668219 -2.376354 -2.6221056 -6.228667 0.18324396 -4.5222526 -2.0670958 -0.64394826 1.8711419 1.7656733 -4.4064274 -3.0527935 -3.805358 4.325749 4.3278446 0.07414488 -0.652839 1.4881389 2.973106 -3.253151 1.2448807 1.2432977 0.25195894 7.2233615 -5.3585916 -4.8550153 0.637106 2.5784023 4.059916 0.712662 2.0539465 -2.065297 0.8005102 2.6434643 -6.1694484 5.9447775 1.7377362 -1.450649 1.675301 -3.4225845 0.5441992 -5.347143 6.004646 4.004283 0.9493002 5.0587983 -0.095277816 0.51258755 2.354544 3.0121748 0.29733056 3.8338125 3.2643466 -0.8217939 1.8758814 -3.01762 8.014565 -3.7130656 -2.8068032 -0.31422216 0.2653308 5.02511 -0.27391976 -1.2657824 -0.08759977 -0.4603721 0.26780018 5.270816 -0.89034814 -3.2480235 -2.9403596 -4.627613 -1.833239 -0.37192237 -1.6349502 4.6404867 3.724476 -0.3972386 0.16003424 -0.70087004 -0.24076162 2.0836003 -3.3560426 -1.2161902 -0.88105243 -0.9367949 1.687041 -2.8407714 0.7547703 -0.13611494 2.4464557 -1.7682213 1.8799306 2.8256812 3.5425541 1.6041487 -1.7154588 0.49014327 0.73826164 6.0567875 -1.9293305 0.51172364 1.753829 -0.8529865 0.43904793 1.5862755 0.042328894 1.6605726 2.5403461 0.43200278 3.5686862 0.392848 4.8334312 2.0402 2.3734992 1.6191902 -0.07856327 -3.4525266 3.5449295 0.084296376 -2.7013907 -1.5744678 -2.2091775 2.5837421 -1.5978429 1.4236722 -8.664318 -7.8087473 0.43973213 3.5999932 -2.3867884 -3.183549 -4.636789 1.8159041 -1.1750733 0.21763806 -1.6634675 -1.1064004 -1.0613966 -4.2416224 -2.9022822 3.2212315 3.453798 1.7761936 3.1895728 -1.6066062 5.4510446 -3.4082422 0.18942034 3.4633324 -6.485669 -6.709878 2.7274258 -0.91079664 -1.683007 3.8700485 0.13811907 -7.838 -1.9180795 4.3817673 0.6632061 7.8275504 -0.20252204 -0.88267606 1.0295612 3.2315145 -3.6769056 -3.1274486 -5.574214 -2.5744727 -0.555087 -2.1188142 3.5311782 -3.2523377 -3.733533 -4.7029233 -1.0437646 2.5734024 5.627551 -3.0277307 -0.93030834 0.92791075 -2.5840049 8.346079 -2.6464531 -1.451079 -0.6109294 -7.9423738 -0.47715202 -6.102383 -0.97646195 -1.4981433 4.8894167 1.5015659 -4.273032 -3.0481293 -4.5873284 1.173601 -0.10623597 2.1608863 -2.3707085 6.0226107 -1.2814521 1.9342933 -8.656085 -3.1100965 -0.9774239 -4.005373 4.1692724

O-phospho-L-homoserine is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-).

0.6382398 4.6829705 -1.1988355 -1.3773557 0.61946905 -5.150725 1.295295 3.4087794 0.16521074 1.4767953 2.3081458 -4.544531 -0.7797706 1.0227448 -0.92277133 -1.4148116 0.167252 0.018053673 -6.667997 4.1794386 -3.811831 -4.521889 -3.8436975 -2.8104734 -3.2918172 1.4339532 -0.10976291 1.9861916 -2.059441 -2.7448587 -0.517868 0.24826626 1.7133296 3.1326249 3.9200985 2.4279172 -0.18664254 3.881858 -0.40565535 1.2943621 -2.4466057 1.0268018 -1.634901 -1.8663286 -5.2563143 1.1522013 0.8500981 0.3088804 -1.4177958 1.6209204 3.5759704 0.0018355548 0.65660584 1.811369 3.3136196 -0.8822712 -0.24200304 -0.25794864 -1.520114 -3.0670788 -0.16983643 -3.4810555 4.124366 5.6016984 -1.9333519 2.39806 1.0651771 0.23222825 1.0898827 1.5680201 0.9518812 2.9209406 -4.4080515 1.3885539 -0.8512364 0.55813885 -2.9816914 2.3507688 -0.18780786 2.3233056 -2.4104652 -2.1581938 -0.5870911 0.863477 0.059754997 -1.6596762 2.2408733 2.1222024 3.9853477 -0.6086465 -1.3330233 -0.09257236 0.90291023 0.66148186 -1.475907 0.78422344 3.059281 -1.9713404 0.5951071 0.742555 3.620156 2.7166588 -3.0812738 -2.1682003 -1.7377849 -1.4401548 0.13183087 0.2483411 0.94528323 2.9422104 -2.8572977 -1.5731395 -2.5049198 0.4984755 2.0702548 -0.9862823 0.69785374 0.54932857 1.9306489 2.9706314 2.1985395 1.043157 -6.9158015 0.19118582 0.6275886 -2.8809998 5.217379 4.506107 -1.5903703 1.654849 4.0863853 0.93917024 -3.3676388 3.395518 5.6614757 -0.22826031 2.1204417 0.4910611 7.0947895 0.8949237 -0.4155648 0.68076223 -0.06612486 2.8759236 6.2143555 -5.4573665 -2.175031 5.5556517 -3.6979454 2.1178293 3.4380484 0.0026188195 -4.8164763 0.43262345 -0.8743737 3.1066215 5.5212865 4.5057807 4.254896 -1.4725374 -3.4319508 0.33594158 -3.8400397 -1.6981457 1.2308784 -3.4764538 7.000922 1.6303935 -2.7779238 -0.09920237 1.6948411 3.6559618 2.8192542 -1.1732631 -1.0347283 -1.4929191 7.720795 2.7930093 -1.247891 -3.4054394 0.6057979 -1.3952122 -3.5281837 -0.44530293 3.897512 2.264465 0.5840345 -1.4177756 1.8204473 0.5443362 3.2730894 4.3876257 2.0937698 -2.506453 -1.421281 2.2350135 1.7564225 0.6851599 -1.3599677 -1.4238037 -4.839803 -1.3712571 3.0211167 2.345262 1.6268487 0.1495068 0.74901444 0.5538681 2.5149553 3.5641282 0.9268498 0.13831823 -1.0311484 -0.849662 0.8131788 1.1315062 -2.4524956 1.9430339 4.8878617 -0.012023836 -2.8334901 0.19448215 -1.9129542 2.7881017 -4.7270403 -1.8586353 -3.2220623 1.0813667 -2.1972818 1.2820064 0.13753614 3.3142676 -2.7556844 -0.42696607 -0.6235013 -0.17298158 3.34134 -1.1106821 -1.4843397 -1.4488926 0.7891474 0.3575564 0.001745455 -0.74939406 2.493932 -1.823664 -1.7296554 -1.6939336 -0.2982245 -0.04238782 2.5679743 1.0494068 -0.2137185 1.4200555 -0.86197305 1.2898586 1.5579017 -4.925111 -0.14951017 0.73488975 -0.7735915 -2.5181723 -0.03060466 -0.640767 3.0745435 -0.7439453 3.2542946 -0.51322913 1.2498686 -2.6544785 -1.3674414 1.2964172 2.7803805 -1.7132287 4.34224 2.7950969 -1.4454907 -4.1854315 -0.467886 -0.5460144 -0.2134455 -2.3787234 -1.5644828 -0.34510624 2.9431267 -3.4381618 1.431194 -0.3070932 2.1277628 -0.804787 3.3450525 -2.8394344 2.1595817 -2.129378 -0.078624964 -3.0453362 -1.2390952 1.4902265 3.057485 2.871176

Ethametsulfuron is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.

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Norflurazon is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of (trifluoromethyl)benzenes, an organochlorine compound and a secondary amino compound.

-2.9657912 5.4117436 -3.7510307 -1.6002756 3.0530875 -3.1253395 -10.192234 1.279101 -2.4741843 1.7484488 6.9064164 -3.9374566 -0.5813794 8.51814 -0.16792762 0.19191071 6.0283203 -0.78507745 -10.592314 5.5957437 -9.293495 -0.41036263 1.8566461 -5.1495757 -2.9583604 -1.949787 0.7580046 5.428497 0.73849237 -3.2719998 -1.9702272 0.6763099 5.127758 6.8966575 -1.3652368 4.887499 8.846262 1.083707 -0.46394008 -1.751031 -4.028185 -0.27838802 0.60058844 -3.466387 -4.700762 -2.6898537 8.172949 -5.8026247 1.0149393 0.3518892 5.9143844 3.6554756 6.038582 0.8288498 -2.1287029 2.4533973 -1.1414115 -5.2311115 -6.21856 -2.8275113 3.3874378 1.2553864 1.9966216 1.4476452 -0.92433685 1.9971691 1.6342576 1.7097639 0.64635307 3.41438 -1.2465032 3.5802476 -0.88180923 0.4015818 -3.8760233 -1.0213746 -0.40080065 3.5415056 9.998082 4.6362057 5.2803097 -2.7268682 0.9139185 1.1232812 0.13373297 -3.7434282 1.6793923 0.66396254 9.538788 -1.2340053 -6.231705 -8.529622 1.2491133 1.4698687 0.08885572 3.1345944 1.9726918 0.4839393 -5.47356 3.3167853 0.83786684 -2.048991 -2.0177097 -0.9189714 -0.27175695 2.5551717 0.8186668 0.70117545 0.037961885 4.644287 -4.6440477 -3.657171 -1.5524094 -4.1132 1.7514997 -4.507984 -1.0780913 3.1308396 0.71210957 3.473946 4.4554996 -6.3998294 -6.526668 -2.703692 4.220877 -4.895909 8.852665 5.269377 1.4634926 4.2560763 5.181323 -2.4607167 -10.593548 6.235124 7.754595 4.485283 -0.916747 -5.442691 1.8887062 4.7233315 -0.18082514 0.22197886 3.0683656 5.3996677 8.902457 -10.255243 -4.60837 6.1720195 -7.1608152 0.94779396 5.917734 -6.0476465 -7.699054 3.9502397 -1.9322374 -3.105896 4.545279 2.0571811 -0.33445168 -4.9520435 0.96525836 -1.5067438 -7.34366 -1.3419591 0.9539979 -5.616602 12.080067 1.7727699 -3.9694958 -4.2382627 -2.5968184 -2.5242963 10.7928705 -2.0260231 7.2795258 -6.429362 5.392628 -1.2494586 -3.7316453 2.4690971 8.808355 0.95260954 -1.4230568 -2.5610564 7.396068 -0.19130778 -7.954664 4.098268 0.802679 1.3429856 12.450956 0.22415176 -0.86891174 -5.268981 -2.4250455 -2.3956845 0.7786745 -4.0017004 -2.0802665 2.0840883 4.585716 -5.7931943 1.697211 1.8669416 -1.8080692 4.297585 -1.8874754 -3.2275643 7.2978683 3.0843244 -2.926597 7.4498563 3.0191581 6.5490284 5.9345603 3.3682241 -3.2137797 4.471301 -6.6675344 -1.6126255 5.4158726 -10.417257 -7.502429 -5.634137 -5.32106 -1.175538 5.0001426 -4.8540864 3.7036562 -3.3808253 2.2567163 11.592428 2.925326 -2.0726662 -1.0590146 2.867065 -2.2221084 3.14311 2.4159214 1.246631 0.9829323 -5.146892 -3.1338675 4.416365 -0.113898285 -0.5373791 6.917043 3.1132002 -7.389027 1.3482771 2.5543432 8.451622 9.802708 -2.1182485 -9.548955 0.16923144 3.7654042 -5.834809 2.0878713 -4.9975953 -0.9508014 0.9574156 -4.8502035 2.574457 -6.9057174 -2.931707 -0.9897657 1.0453626 1.9495928 4.0784945 5.635661 -2.7999012 3.9750826 6.998269 13.530194 -7.139423 3.2691958 4.096559 -1.9184673 -1.3774581 -9.296922 -4.3770223 -7.7068334 6.85461 4.6666746 -1.0181638 0.49862793 -5.0793505 0.352396 -0.069459826 4.373727 3.1898005 6.9010396 -5.150112 3.7386844 -6.2690926 0.36378193 7.879591 0.79101443 2.6222384

Thr-Tyr is a dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tyrosine.

-1.8669463 4.0852246 -0.7983699 -5.751133 -0.8188309 -8.921461 -2.320031 2.3595672 -4.144781 0.44176435 4.754699 -7.317733 1.4385002 1.8927354 0.69970083 -2.0350978 -0.64118797 -0.57370174 -8.801643 4.310619 -6.3926983 -5.316563 -1.538026 -6.378938 -1.3172332 0.8255912 1.6764737 4.1969495 -3.0508957 -4.2977905 0.35533243 -3.1071138 1.5507332 4.0526195 1.5306581 4.266045 -0.08095636 2.1833415 0.0743782 5.246484 -2.7043927 0.9134196 -0.5313324 -2.8780286 -5.395116 -1.2972823 3.192614 0.66968316 -2.4512532 5.55625 5.9373183 2.7659304 -0.1484513 3.6219187 1.6696738 0.3782587 0.953002 -0.29163343 -1.398779 -2.014341 -2.3770533 -3.4651444 3.765038 3.5713897 -4.0646925 3.1242013 3.528371 1.7006626 -1.746179 2.406054 1.0548828 4.8439493 -3.905746 -0.022490852 -2.9867475 -1.245019 -4.2935076 2.2436295 2.5279074 6.3652616 -3.6390147 -3.4741247 -0.82651615 2.7410378 2.5345416 -3.604949 1.01957 1.6402776 6.26636 -0.7094124 -1.0042318 -4.3626323 -1.7706144 2.6330523 -0.19713023 2.3695338 0.55607516 0.44968635 -6.9290786 0.8692589 1.9221544 -0.75485504 -4.702573 -4.086799 3.2207406 -2.1772406 -2.6110106 -0.33552644 -0.39977401 1.8657345 -3.5547001 -6.047072 -4.747122 0.115080416 3.6557188 -2.6782367 3.231951 3.2266414 2.1854835 4.921714 0.63065785 -0.15154083 -5.5283704 -0.57270366 5.1048274 -5.191849 6.062531 8.865942 -1.2471129 0.00889194 7.0824327 2.0864558 -6.378764 2.7624257 6.5669303 -0.024771854 -3.1188736 -2.261291 7.9655814 0.2973251 -1.0928262 -1.5533746 0.41965538 4.8992777 9.5376005 -8.920697 -1.1301231 2.5641487 -5.0620303 0.6574029 4.831103 -2.9695811 -8.278026 2.892101 -0.9489377 0.9164406 5.526958 2.4729042 2.735018 -5.0659604 -4.3170066 -0.19101983 -1.8772991 -5.009699 3.4451613 -4.6509094 11.131529 2.9468637 -2.4482698 -2.2123628 -2.4124813 3.819684 4.0462103 0.10903378 -0.30481946 -3.0865176 9.201965 4.5914793 -8.034086 -6.665958 5.6818175 -2.3620615 -6.6901946 1.4196935 5.617344 2.2731068 -3.748396 1.062924 2.020381 3.6036432 6.9018073 2.6436276 1.8282685 -4.4725723 -3.0230494 0.17494607 3.6911576 1.7170106 0.24300016 -2.4090676 -2.0707736 -4.988108 1.7631255 2.957998 0.35423198 -1.2007781 3.1758578 0.606183 5.812076 3.0558443 2.1248312 2.304936 0.5485346 1.2457299 2.8718445 3.4948008 -5.4188423 1.729265 2.5998778 -1.4465953 0.2810865 -2.8609877 -4.90908 1.0896882 -8.155231 0.68591475 0.3145409 0.99181104 -4.102727 2.0770507 1.3774002 6.424185 -3.2873898 -2.3772864 0.91878057 0.79093575 0.5645699 0.17392457 -0.56093293 -0.66650695 0.8524874 -0.58925486 -0.6811353 -0.28979942 2.1861022 -3.8107092 -0.7650547 -1.5184093 -4.537941 1.8442464 4.470271 4.642145 -0.2760027 3.122233 -3.6890295 0.19934867 4.8135843 -3.266726 1.4169075 -1.4644367 0.14497168 -4.3382206 -2.9712858 2.0205164 -1.944908 0.2521271 2.7533443 2.458022 3.979494 -0.8216319 0.43776542 -0.701573 -0.028259957 5.045327 8.675598 -2.2875364 1.2631792 2.4964972 -1.6000746 -0.63656574 -5.0093246 -3.2684753 -1.7259512 5.582361 6.011329 -1.9957645 1.7260946 1.4328142 4.309851 -0.84338313 6.8469133 -1.3092927 5.5296464 -4.601422 -1.8347769 -5.7882476 0.47113413 -0.8349612 2.970036 2.5836434

1-octadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.

7.763027 13.103067 5.080401 -13.3338375 5.7712812 -11.906185 -7.734171 9.972204 -12.495716 10.011605 19.558674 -15.464294 5.913137 -0.08067551 -0.7292669 -9.933049 0.33881664 12.878877 -24.655807 1.2830365 -8.506895 -8.126866 0.17282738 -22.663704 -10.4831505 14.775582 -0.051742855 22.402126 -12.833742 -14.627729 0.6580576 -11.950368 -5.6013002 10.707239 20.474022 14.199804 -7.1423316 30.07907 -2.6382344 13.343166 -4.2080646 -17.880354 -4.8533196 -7.6460676 -22.783049 2.930839 -0.26092172 4.425027 -2.6805863 9.060453 19.2716 6.8089724 15.471511 9.566905 12.389574 -16.536327 1.2210008 -2.5189593 -2.2131257 -9.406012 -1.6623704 -22.746479 2.831979 26.593212 10.063571 3.6609552 1.6260585 -4.1767154 11.799639 -10.205006 1.4183704 -1.7392622 -11.961552 11.80427 -2.9295158 5.0851603 -8.994149 14.708397 5.5874634 6.921353 -12.208047 -1.7451051 1.1839808 15.9255295 3.3996754 -0.69484943 7.8657994 7.1478157 26.758244 -14.044865 2.8176112 11.211624 15.988393 -4.781007 -3.8096213 -0.6138532 7.507401 -0.7350076 12.261965 14.104108 12.268131 8.907076 -9.561355 -1.5513535 -22.695059 9.795932 3.2968926 -2.8838751 10.166973 22.32524 -12.494067 6.921506 -22.19626 -5.1018004 5.1160398 6.8646193 -8.373341 9.621323 13.631423 18.216726 28.791204 3.9701793 -10.456914 0.18154417 12.505684 -41.430725 21.61423 28.730698 0.25473413 20.478956 23.7956 -16.33209 -10.559319 9.617692 17.369429 -3.5299547 10.660271 5.115756 29.502224 4.4234 -12.693928 2.5358665 1.4993047 9.370483 25.656149 -33.225323 -6.996831 26.14939 -19.407234 1.5302318 6.6333895 -0.020798877 -20.909174 4.4498453 -10.508383 9.372526 8.850594 24.010395 34.488007 -4.354511 -22.38145 9.9089575 -12.549282 -15.433651 19.8259 0.06381903 11.075345 22.851505 -11.460333 16.484526 12.064237 21.569283 -1.7315359 5.085787 -4.0150433 -0.45733166 33.511967 9.556221 -21.438265 -23.365686 2.485913 5.3180046 -11.091806 -2.70394 15.9178915 8.570602 -7.7278647 2.1806333 9.457678 16.711704 7.655195 30.049799 -2.578196 -3.3439417 0.70676965 3.6578188 5.7748737 13.853335 9.425041 5.0081244 -13.854225 -1.5972723 7.128487 5.556807 8.247419 -11.355115 1.9113674 -2.7069757 3.7772758 2.7709887 -11.151221 -1.1668099 10.523981 -19.242695 -0.53775704 -1.7479715 -8.312868 -3.860523 21.761585 -7.1527295 -8.267682 15.701283 -13.295359 8.518624 -37.73694 3.588356 -13.998466 -1.1816885 -10.352853 13.018186 7.3483605 7.4938707 -9.408225 -13.566264 5.5868354 1.909148 26.446516 -2.8153691 -13.877503 -2.8913345 -2.4418132 -3.380553 7.5423093 -7.7294436 6.48377 7.3030343 1.9337618 -2.1735277 -6.5146785 19.22404 12.480662 2.2172985 -0.41913497 2.0386403 5.2058787 -6.3493495 14.386718 -14.555926 -15.272774 -10.944652 8.077941 -12.012032 -2.7161896 -11.821834 15.893945 0.322362 4.422667 -12.585284 16.790545 -7.4418445 -12.0489435 -5.4249706 6.0852036 4.4431367 4.0573373 27.168804 -6.508833 -9.480923 16.131413 -9.539165 -8.832408 -0.25571105 -10.263995 -1.8610927 17.986506 10.996745 6.4841213 -7.887744 12.626152 10.931425 18.013767 6.876455 13.483075 -3.6700735 12.396321 -13.103225 5.087235 4.1066375 7.4005604 10.927886

Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-beta-D-Galp is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-Galp and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.

-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610265 6.0927653 6.2101197 -3.756416 6.8110285 -12.336333 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.1664488 4.0995336 11.65404 20.687267 1.2367091 -7.127126 13.269584 4.091503 0.8342876 -13.337426 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856937 27.35718 9.783368 -4.093353 13.600581 3.2138393 20.03891 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.6704764 -9.294312 2.6850893 6.6582565 -8.997618 0.89066756 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957153 4.747697 -0.7903867 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887863 -8.037348 4.2487574 7.9410944 -3.812912 11.709258 3.644156 11.226465 -3.7008882 -1.9309231 0.49266818 -0.31229553 6.442786 -2.9663706 -5.651946 11.809854 3.6387491 -0.53201485 -4.781622 12.958442 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028864 12.826272 11.207603 11.503091 4.4100194 -14.289062 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.5457123 7.1940475 -17.730225 22.747015 26.900911 5.0258827 5.823395 -4.6629076 22.806744 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.52517 -1.4818714 7.862955 -3.9436045 35.488472 10.674991 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.369103 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.7722225 3.7284 8.288074 0.8703673 9.529583 3.0175488 1.7790234 3.1550965 3.2426004 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065605 0.8984368 -0.24386126 10.032388 2.6191208 -3.2796798 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291826 6.8063073 -7.090293 -2.48031 0.62697023 -2.4734056 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828735 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177053 4.639448 -8.071117 7.3378763 7.5583634 10.061699 0.7078283 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.026599 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351231 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142957 -12.096896 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.255344 11.556312 5.5166593

Ardisimamiloside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a diol. It derives from a hydride of an oleanane.

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Licoricidin is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.

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25-deoxyecdysone is a 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. It is a 3beta-hydroxy steroid, a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.

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2-azelaoyl-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azelaoyl-sn-glycero-3-phosphocholine(1-).

1.6434846 6.5531096 2.3315248 -5.550243 3.7855432 -8.425652 -0.98114395 4.8888927 -1.749125 2.9997456 7.187409 -7.0355077 0.25509396 2.5050988 -0.13445681 -5.1324143 -0.6807982 2.7861674 -13.569996 3.4777133 -5.298226 -7.2103176 -2.7458615 -7.947768 -5.914326 5.702069 -0.42597795 9.384155 -5.0378695 -8.514022 -1.0364773 -5.410589 -1.4643588 5.5544896 7.9589825 6.7294965 -2.8288953 14.505877 -0.2830749 5.388349 -5.119791 -3.7233133 -2.8591921 -4.597394 -11.658157 1.7982528 2.348597 1.3499523 -1.2448132 3.3524828 9.0204525 0.14792871 6.849184 2.4466355 7.923237 -5.9406157 0.9618783 -0.85319424 -3.2447476 -5.416611 0.5274421 -9.035025 4.5908704 9.40213 0.4807 2.3764968 2.7629967 -1.5641046 5.556673 -2.6089263 0.24412298 4.211301 -6.299335 5.123972 -1.2971163 0.9299112 -7.6370206 4.744992 1.7004123 5.0931516 -4.971771 -3.1819842 -1.7453444 3.6947563 1.4009526 -0.8988148 5.538972 6.017571 11.028875 -2.9922495 -1.7548778 3.3449392 5.567995 -0.5155208 -2.9010818 1.8167659 6.178795 -0.8712294 4.0465813 4.217486 6.0168176 3.554206 -4.098337 -2.28889 -9.854031 1.1267877 0.0368589 -3.4098332 4.532345 10.380306 -6.8369155 0.41596755 -9.149896 -1.3860849 5.7253585 4.638588 -1.9409492 2.6198368 3.8996775 6.304834 10.537904 1.1502306 -9.326136 -0.053702623 3.3600442 -17.715729 12.009147 13.2739525 0.3261789 8.286011 8.37707 -4.296096 -6.3161798 5.0073805 8.539009 1.3292772 4.433558 2.101566 16.344334 2.5250778 -5.790047 1.3030066 0.42785263 4.9994245 14.142414 -13.809001 -1.6013367 12.793076 -8.713628 1.9567262 5.5702252 0.7045231 -12.057697 0.90719736 -3.8282547 5.439701 6.565696 11.47749 15.616076 -2.3405995 -9.712474 4.332953 -7.148659 -6.707969 7.3700294 -3.4791577 8.622091 8.504351 -6.181633 7.1595054 7.9335885 10.263685 1.9723644 1.4072185 -2.1100483 -1.4868209 17.928543 6.0682487 -7.1122994 -10.216023 1.6854447 0.6581766 -6.873101 -2.8125997 6.426919 3.446309 -4.4205236 2.6202078 2.7474318 5.581679 8.117844 13.907923 -0.03525684 -2.2837768 -1.717902 0.32641497 2.8378932 5.7627854 1.6648643 0.6340258 -8.641258 -1.8315645 3.9696321 4.991643 4.5506697 -2.1318977 0.99391145 -0.036009513 3.1429079 4.720499 -3.191432 -1.0610044 0.27700275 -5.73398 -1.8811307 1.5221893 -5.0695357 1.9349165 12.108213 -1.8056743 -2.933988 5.07217 -5.602668 4.468052 -13.573256 -2.3912761 -5.1789966 2.29902 -2.648902 3.987248 4.107369 5.092717 -5.4175663 -6.1070976 3.2493265 0.74022746 11.182022 -0.7044993 -6.938683 -0.57053035 0.3612266 -0.14240476 2.2346797 -4.318612 5.668915 -0.30192533 -0.0007277727 -0.54503214 -1.6753473 4.31857 4.4537573 3.338561 0.49142787 0.09779632 1.2802709 -0.9233511 5.046246 -7.2757573 -4.3295746 -4.0258036 3.3242567 -6.5075374 1.0486062 -4.6151443 8.610169 -0.43489954 1.7166302 -4.191695 5.9802237 -4.8819666 -4.793269 0.92324096 5.9916673 1.6711326 7.032449 11.083216 -2.7917972 -7.669816 2.9760704 -3.1130257 -1.2319026 -2.3332002 -3.6807327 -1.589162 7.340239 0.2670349 3.2026527 -2.8160596 5.0128226 0.68879366 10.067969 1.8723689 6.8739805 -4.2173986 5.355509 -8.928613 -2.1527812 3.615411 6.2461658 6.650187

Chlormerodrin ((197)Hg) is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound.

-0.59093595 0.39026394 -1.03202 -0.3191631 -2.6687312 0.61643475 0.68146837 -0.86216295 -0.75702596 -0.23993199 2.734682 -1.9401841 1.0824536 1.0151055 0.8876079 -0.57465345 -0.4709376 -1.7451701 -3.7946768 2.232174 -2.4046578 -0.92072606 -0.20895684 -1.2314414 -2.7737029 0.204826 -1.2790309 3.029724 0.8261447 -2.5723336 -0.10235959 -1.1412793 0.34992284 2.7208588 2.9498222 0.6375554 -0.423452 0.18932882 1.2900479 -0.30499467 -0.54778945 -0.53503895 -0.21671626 -2.3260472 -1.0476056 -1.4736605 1.7772872 -1.7127467 0.05559568 1.1569748 2.2294896 -0.6761685 0.9641025 0.88167304 1.5778359 1.3421872 0.14113663 -1.1180266 -0.8774351 -0.9616488 -0.553061 -1.1920162 0.48068497 3.573905 -1.3663812 0.7379801 1.6277139 0.6235429 0.74773556 -0.23360677 -0.9597628 2.9031217 -2.021689 -0.44844466 -1.1826319 0.66955197 -1.5990441 2.7811215 0.13242769 2.6441033 -1.5146483 -0.09219213 0.041416883 1.8013865 0.8173259 -1.7076924 -0.4496888 -0.97021675 4.1384315 -0.94034755 -0.97999483 -1.2465419 0.8001201 0.25775412 -0.020042732 1.9139087 0.6652637 0.07850616 -0.029288277 0.094754964 1.7718921 -1.2391621 -0.6537599 -1.0600727 0.1362144 -0.13810381 0.6116331 -0.8581294 -1.044299 1.855071 -0.6463759 -1.0532669 -2.5230327 -0.27136004 -0.76186275 1.0972617 0.15517852 0.52938735 0.35201162 0.45085663 -0.18652219 -0.20577814 -0.39846665 0.91272694 -0.64370835 -2.6929662 1.8643302 1.8107208 -0.5460323 0.09260141 2.5551271 -1.8043596 -2.6983154 1.8705475 0.7368108 -0.076794304 0.127534 0.6019739 2.7015216 0.14017266 -0.5329181 1.6198144 -1.4643637 0.098380655 2.3296916 -3.1873276 -1.7772453 1.746005 -0.4471993 0.07798903 0.20632204 -0.37793666 -2.2065473 1.7210743 -0.14540058 0.9392915 1.089303 1.3519833 0.2048856 -2.1188104 -1.1070535 -0.348916 -0.5704057 -0.023914024 0.3008908 -1.9525692 3.4434044 2.647387 -1.4552039 1.5037713 -0.119889036 1.646585 -0.26318973 0.7461717 0.37904117 -1.6996044 1.4270616 0.36232322 -1.291769 -2.2456067 0.5280801 0.32746118 -0.6095581 0.07158202 0.54850006 1.1773976 -2.115344 1.6986986 -0.008629616 1.0303749 0.8456433 2.368406 0.7472633 -1.3270435 1.4678081 -0.43614256 1.3565984 -0.20816003 1.500646 0.4713397 0.48880875 0.6626728 1.6911396 1.1321807 0.23099227 -0.48637924 -0.81084657 -0.8717491 -0.75360245 -0.0049113333 -0.5469129 -0.2589196 0.546318 -0.73084295 1.2679926 0.7924875 -1.2797157 2.0050113 1.2349895 2.2357414 1.9735968 -1.6970342 0.029942632 0.45069805 -2.4058814 0.72661465 -0.70458007 -0.8651317 -0.5815524 1.1117423 2.1364167 2.371424 -0.23487005 -0.42598134 1.1615266 -0.4764902 0.2922084 0.8487843 -0.49325392 0.40062127 -0.3041178 -0.7410836 0.4726727 0.5784017 -0.8802918 -0.0843938 0.4981046 -0.9560729 -2.5124846 -1.3460451 -0.054270677 -0.37381873 2.5945117 0.61784774 0.5022635 0.46477115 -0.0047584325 -0.2864496 -0.21311419 -0.0294502 -0.56539047 0.822765 -1.4020287 0.7541988 0.68730724 -0.019213662 0.22575194 -0.9263134 1.1488205 -0.26406646 -1.3212746 -1.2668586 -0.07527973 0.5234208 2.1043627 -1.4052112 0.94556546 0.9601111 0.7859874 -1.3828825 -1.4371829 -0.60533 -2.101613 1.9454688 2.6218073 0.06351291 -0.96827984 0.62975544 0.31590217 0.27235708 0.9722835 0.2128459 1.2030731 -2.9935083 1.138733 -1.273492 -0.7948712 0.8595542 -0.7333946 0.4524039

Glycerol 1-phosphoserine is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-).

1.2029104 7.696398 0.5832136 -2.3251014 0.4675084 -7.3247013 0.18650712 3.461823 0.72499675 1.5618433 4.2107067 -4.4585767 -1.0965602 0.38795203 -0.6545025 -0.86572695 0.2553074 0.06211756 -9.538376 4.9652147 -5.1063566 -5.1007648 -3.545931 -3.9676857 -4.054599 1.2051817 0.10475077 2.5773616 -2.5736709 -4.471153 0.3015483 -1.1877207 -0.5184191 4.093136 5.2724075 3.448248 -0.67528594 5.369557 -0.48117417 0.86950487 -2.8852417 1.0173702 -2.6466706 -3.384429 -5.481907 1.4105321 0.8068741 1.9352418 -1.2714845 3.4738603 4.9183087 1.1608934 1.5604848 2.1991262 4.340476 -1.5538524 0.6741836 1.099756 -2.6069267 -4.3141513 0.09111448 -5.095181 5.819091 6.963274 -2.4461622 1.2076112 3.381207 -0.40179867 1.8879216 1.9953086 0.98261034 3.8142216 -5.014605 1.5389533 -1.8811508 0.75012004 -4.047106 3.5477936 0.8106716 3.8520937 -3.56996 -2.3075883 -0.03223279 1.8820508 0.9514643 -2.1341548 3.8087087 4.2778397 6.2279134 -1.4312638 -1.3306646 -0.75607705 0.88276035 0.54892504 -1.4681321 2.3148654 3.2427166 -1.4943893 0.91470873 0.9956837 4.9738226 2.6128693 -3.7284026 -2.7031164 -1.7589047 -2.0884626 -0.52133346 1.3747779 0.37622842 2.8899155 -2.6077933 -2.798193 -3.928707 -0.41355148 3.5416098 -0.5977205 -1.9702613 1.3215699 3.16098 2.656957 3.2863398 1.6207978 -8.309491 -0.44329453 2.180576 -4.4546576 6.676057 6.5538716 -1.817555 2.9369736 4.1916676 1.4999722 -4.558753 4.2514257 7.720725 -0.72625685 0.96668285 1.0922058 9.514692 1.5206007 -1.7880448 -0.8454717 -0.27940118 3.4994192 9.466052 -7.3852153 -1.5715022 8.031202 -4.992168 2.2738194 4.205769 0.6094035 -6.708797 1.0219598 -0.8936598 3.4634607 6.6502676 7.162975 6.569296 -2.2424998 -5.0142374 -0.17602225 -4.5330787 -2.4878743 2.8150034 -3.3741992 9.803593 1.675657 -3.6745172 1.594955 2.363649 4.7080603 3.2892413 -2.1261632 -2.101443 -1.0936261 10.495955 4.4406605 -1.862112 -4.6617355 -0.15934005 -1.3330233 -4.8244796 0.40182418 4.4561377 2.3283799 1.3356944 -0.87690115 3.0018718 1.0732538 3.6904132 5.9229956 1.5887787 -2.179927 -0.88167423 2.5062404 2.1064863 0.94374335 -1.3105961 -1.4417431 -4.7047253 -1.3603766 3.1841185 3.7208831 2.7064779 0.02258934 0.32737583 -0.63520813 2.1594968 3.5652146 1.6633992 -0.114969775 -1.0881782 -0.22786276 -1.0089391 2.0658002 -2.5003788 1.8096641 7.306789 -1.4258413 -2.755009 0.5998012 -1.5150317 4.22428 -7.3864717 -2.1104455 -4.268543 2.2971904 -2.0288317 2.2947357 1.15877 4.6549287 -2.742917 -1.9721184 0.60483766 -1.032782 5.017989 -0.45438188 -3.5732079 -2.4316173 1.2942857 -0.030964449 1.1791229 -2.3191276 5.131032 -1.2358043 -2.613642 -1.9194071 -0.2415754 1.8979334 3.5308805 2.1514306 0.17731231 0.8909503 -0.20603845 0.052129064 2.2008662 -6.822934 -0.8429414 1.4317667 0.03701077 -3.425492 1.0137647 -1.4274677 3.680598 -1.258322 3.549626 -0.3006928 3.4164205 -3.8278322 -0.58174473 1.9484302 1.1229345 -2.3174832 6.916565 5.927274 -1.654149 -5.83417 0.9235512 0.3302549 0.05011329 -2.2988408 -1.6577373 0.12541744 5.7275653 -3.7960935 1.0298868 -0.086012974 3.6033943 -0.86661386 4.9220495 -3.4365287 5.1418743 -3.9150336 0.7717256 -4.9701653 -2.8458338 0.9924348 3.6116815 3.636851

3'-phosphonato-5'-adenylyl sulfate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an organosulfate oxoanion. It is a conjugate base of a 3'-phospho-5'-adenylyl sulfate.

4.111077 12.698057 2.3116307 -1.8919401 4.631709 -18.717888 -5.8684874 10.679008 8.749354 7.2397156 10.263545 -11.022378 -5.796083 11.11619 6.1299167 -5.889504 0.590715 -2.0082116 -21.329817 8.509781 -13.512505 -9.130123 -14.136153 -4.3989472 -10.230908 0.41226795 -2.9947822 7.539641 -3.259671 -8.198175 -0.119655415 0.5870727 1.5484991 5.6781845 13.115955 1.275609 0.93468904 9.525977 1.598903 -4.8680167 -8.623227 2.2752476 -2.2292137 -2.2597558 -8.155473 1.3158422 6.2269206 -1.2525595 -2.2490556 4.789055 12.618229 -3.4992151 8.929691 6.493326 8.79171 -2.649505 -2.7461944 -3.0189068 -9.273758 -6.7356114 3.4469688 -4.5352783 2.6871386 3.1069634 -4.9977193 1.099273 3.2487717 1.6679257 3.218038 0.6873933 1.0014617 0.6231836 -9.498746 1.8010073 -2.6751926 0.35028067 -13.235862 8.698793 4.7388926 5.6098204 -1.5513076 -7.433254 -0.41891083 2.7749643 -1.5971253 0.3228558 8.6467 5.60448 7.9123635 -5.4313703 -2.612993 -2.7269676 0.6839715 -1.788247 -5.8806286 0.22952223 11.74264 -2.8184028 1.3216059 -0.17223182 2.687199 3.1748762 -10.254335 0.918968 1.5915926 -2.7357495 3.4932194 -4.235072 5.0362635 8.95681 -12.155769 -0.71749985 -1.815751 -2.9850054 14.183536 0.2828245 -0.2103431 -1.0284892 11.310398 7.852508 14.123701 -2.5446265 -19.91047 -2.00606 9.134345 -11.764867 19.109438 6.911147 -1.33324 9.787315 3.9266007 1.5592487 -9.668601 11.877955 16.730247 3.4030344 10.207343 -3.8536737 12.365195 11.091825 0.81495893 -2.9560914 2.091153 6.854697 17.378922 -6.707046 -2.8642614 17.542534 -11.920863 0.47752857 12.185714 0.3609394 -14.04094 -4.530703 -1.3701957 4.2986126 12.451404 9.653432 11.101093 -4.0820947 -5.0300555 1.0914209 -14.719517 -2.1724896 4.2646694 -10.771964 19.959984 4.2741294 -9.229698 -1.5776768 7.441458 3.3728044 10.56443 -7.026435 1.6177248 -2.3656485 9.712373 3.265194 8.245226 1.0253417 -3.2644486 4.3695645 -2.7443113 -5.582216 6.7259493 -1.8339124 0.30403107 -2.2175846 1.2446607 -3.7199616 11.420515 5.5071545 1.6397036 1.1564524 -6.8293114 0.13006845 0.012935668 -4.874407 -4.521921 -2.059253 -3.7803843 -8.421226 9.116287 12.461833 5.633728 5.3704586 0.8915604 -3.7342231 8.976741 11.261517 -0.5509281 1.5632526 -3.1835597 7.2600317 -2.6232376 6.664235 3.2353287 4.832887 3.7925665 -2.3194754 -3.5306566 -14.249372 -6.02898 3.4255137 -5.651772 -10.790655 -0.6680931 -3.942303 3.8077703 -4.222013 -2.0591989 9.821025 0.607743 0.44050068 -0.3526296 0.4888724 11.075844 -2.945205 -2.7407365 -3.862653 3.2855947 -5.7927384 -3.9393387 -3.1104105 7.471419 0.49288094 3.2155395 -3.8333902 -0.15683143 -3.9039683 4.151626 5.043088 5.2803535 -0.5871529 -0.53271997 7.6871243 -2.019038 -14.484622 -3.2754695 -2.8187094 -2.4807925 -2.854907 2.385288 2.394186 2.6436088 -5.093548 -0.68056667 3.9320235 0.9056753 1.6260462 1.7274406 5.2209992 7.62276 -0.9873846 17.154358 2.748281 5.2346425 -9.487268 1.3513281 3.522079 4.1008997 -8.150339 -5.358146 1.0819252 7.7879686 -11.335731 1.8366789 -7.7091494 3.8370042 -3.8212316 8.911804 -1.063216 9.226989 -5.5759645 2.8422155 -7.1297274 -5.6344876 3.8234935 2.5969326 4.127268

Yanuthone M is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K.

1.0942602 1.4472591 -2.3282585 -5.631102 -7.5619183 -3.8088675 -4.028127 3.8257837 0.473949 9.443154 5.79002 -3.579778 4.265329 7.2748146 3.8529797 -4.8887916 9.8998995 -0.34334344 -13.905622 -2.7479486 -0.16154337 -9.847661 -4.2315793 -7.3131933 -5.9221044 -1.7703233 3.2483852 17.12892 -4.3571973 -6.3036046 -0.715391 -2.284701 2.1340322 5.996513 8.613442 4.1693377 1.0186279 5.57657 -1.060884 0.43218553 3.1674576 0.68275696 3.5278723 -8.462782 -5.6942625 -2.221186 1.103393 0.99213415 -0.6008691 7.3035436 7.518395 -4.3848205 8.573658 5.635568 4.9908934 1.6488141 -3.6067364 -2.0565765 -0.81257886 -4.8321977 6.577576 -7.608488 -0.16881302 11.451355 -3.4693587 1.0362023 4.797428 0.80247366 6.1824617 -0.36572114 1.1099638 3.9031997 -10.91906 3.4653578 -0.12885818 -0.035262078 -7.3637094 6.315395 5.2048965 0.78918034 -4.92935 0.65917176 0.89789563 6.3425975 1.4547246 -2.214337 4.361595 -2.6483111 10.200787 -2.9979448 -1.1495445 2.7519 5.6831875 1.8442163 -1.9367317 2.3656852 6.8902307 3.3580818 1.5170028 -1.4101267 2.6304998 -3.169654 -6.9906087 -2.812759 -0.23459506 4.221459 -0.48147023 -2.4864807 3.740592 6.136032 -4.750057 1.2497107 -9.025443 -4.3762646 0.914562 -2.666884 -2.7743518 1.9964108 5.074274 10.418586 5.2344494 0.67136604 3.6764882 0.35220072 2.1217244 -14.766826 9.657492 7.3330755 -1.616744 11.227153 6.5122786 -1.0706944 -10.014535 5.696698 10.64516 0.30241877 0.8096575 4.5052185 14.353052 9.753259 -7.56055 -1.3397768 -2.7555141 5.826237 8.112178 -19.182587 -4.5026193 4.441428 -11.989646 0.7427888 -2.9225893 -2.6569335 -15.662727 7.6537285 2.8523088 -1.671959 5.5643144 9.909731 12.484644 -6.13697 -9.986901 4.576815 -3.4444814 -9.000271 0.20879637 0.5206733 7.545197 10.590134 -10.2628565 -0.9280143 5.1714892 11.157203 -0.118089005 3.4876776 -4.426491 -5.3994884 9.988885 10.515679 -5.330241 -2.4927552 1.8295052 -0.71878034 -9.327629 -1.1813216 4.579793 0.7576936 -7.390131 4.3043184 1.2489742 2.430114 3.2479012 8.893404 2.7701044 -1.947759 3.8534544 1.9571414 7.472148 -1.2348529 2.1827896 5.1611056 -2.9386692 -3.268061 3.3120856 7.344443 -2.798452 -0.8990467 3.954875 -4.5188656 4.501152 2.0133479 -1.384157 3.3867228 0.06373309 -8.481071 2.6881838 0.6357486 -1.0496907 1.2111539 6.911849 0.28091085 1.5702821 2.1655717 -6.1938553 4.5809174 -11.416605 0.19306457 -2.0757391 3.549334 2.0773969 2.235108 3.5274866 4.6055694 -0.051097065 -4.8253016 2.0157275 1.4735278 4.296218 -3.057281 -4.5629706 -8.513233 -1.8066217 3.691523 -2.2989633 -2.8765717 -1.1221924 0.8286216 0.9607696 -0.49900973 -5.8356137 1.3200369 3.3784575 3.580522 -0.65685064 2.5818758 -0.56828046 -0.42012122 3.0434806 -4.7898803 -1.1322405 -0.7967549 -3.0065281 -4.991152 -3.5213945 -1.4418623 -1.2259278 2.8584273 3.4633923 1.3338695 3.3453639 -1.5323341 -1.8563092 -4.08692 1.9290966 6.794746 3.7669716 2.2553532 -2.7434318 3.9306424 2.7310028 -0.82053083 -13.296668 4.168803 -7.459318 1.0516341 5.683156 -3.8924508 -4.673776 -1.1593717 9.715995 7.6376853 7.8155146 2.3891957 11.475992 0.81572974 -2.0909274 -12.061111 4.7825627 3.9586673 2.881933 4.759179

Paraminabeolide B is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.

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Anagalligenin A is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. It is a hexacyclic triterpenoid, a cyclic ether, a lactol, a tetrol and a secondary alcohol. It derives from a hydride of an oleanane.

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Chrysogeside B is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent.

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Pyrocatechol sulfate(1-) is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a xenobiotic. It is a conjugate base of a pyrocatechol sulfate.

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3-ADP-2-phosphoglyceric acid is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-).

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Candidusin A is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of dibenzofurans, a member of catechols and an aromatic ether.

-4.3392777 2.456151 -1.5427204 -2.7002428 1.0637535 -9.2262745 -7.3236785 1.7150075 -1.3506095 1.2918675 9.750986 -10.473062 0.64662826 15.95268 9.784859 -0.6155661 6.6180053 0.58771336 -14.205791 7.1445436 -3.8310547 -5.608136 2.1213424 -7.1328397 1.9394673 -0.6990783 -2.1340175 10.375047 -3.2853026 -2.2256496 0.36168575 -1.3315394 5.7416363 4.67664 0.51050824 5.0040555 0.27095458 2.4133139 1.906656 -2.9322307 -0.78895974 2.8864667 -1.4280553 -9.02609 4.6455383 -4.800274 10.499348 -6.281104 3.7571404 8.500974 6.854265 -1.7416934 3.9737117 5.2307773 -2.2354426 2.7852612 -8.05245 -5.5071077 -4.9189825 -2.2856257 -4.7340493 -2.8898482 -3.566825 2.917371 0.06683127 -2.7641778 0.7814526 1.5860261 -1.2945521 6.024306 3.947514 -1.711395 -0.17756234 1.8582788 -3.2632341 -4.8046036 -8.932734 14.016182 10.154738 9.784259 1.1669102 -5.5661225 -0.12037662 -0.7286802 1.1690626 -1.0499758 -1.9944233 -4.675029 12.970096 -3.9363973 -2.3526013 -8.534914 -0.056954786 -0.5693139 4.271193 1.9618495 1.851969 0.7000228 -5.0156503 0.4036611 -0.8934643 -9.491057 -8.454172 -3.068959 5.834994 3.3258593 -0.15428843 -7.4453344 3.914142 -1.1392242 -5.934793 -2.253967 -4.593312 -0.54381895 10.025163 -5.2785454 1.9959304 -1.958124 2.855644 7.9600205 5.755678 0.7519615 -5.933108 -1.9159089 10.529541 -8.879711 5.8928733 6.7034163 -6.65763 2.2055564 3.3250923 2.00917 -10.110041 0.9730623 11.954597 7.066356 -3.5699086 -5.262162 3.6349843 9.192708 -5.1356263 -2.660421 -3.0892236 5.8223195 12.384494 -8.490261 -1.4351968 -0.06300813 -7.6635594 1.5805317 10.787073 -4.1188884 -17.143255 4.45491 -4.721477 4.262141 6.9292254 1.2487102 0.23799193 -10.276421 -3.8828351 0.27753514 -1.880227 -4.3797235 12.359333 -3.7679448 12.451357 6.6536775 -3.2528653 -5.05717 1.112274 2.9791944 7.286526 -2.7340624 3.3291254 -2.0324795 5.0533924 1.2841719 -5.4564276 2.9936516 6.617646 -2.2064092 -9.58965 -4.536866 4.926796 -2.8325133 -8.318667 4.5259776 -0.3846539 2.4736342 5.463439 -3.0005744 0.7704645 -0.024168164 -8.30382 -1.6413159 4.2816644 -3.8636436 -1.9807192 -2.6241083 3.4894664 -9.263498 2.9826133 3.074901 -0.7762193 -0.4468936 -2.4553308 -1.9343867 6.4642944 2.6916373 -3.824563 7.8883615 0.01529257 -0.75775266 5.0772147 1.697035 -1.2601973 6.7876053 -1.3207048 -4.421651 3.5555892 -10.755655 -6.5259514 -3.124274 -7.8217235 -1.8292266 10.17972 -3.4048884 2.542408 -6.254094 5.366284 12.081338 2.8557513 -3.347765 -4.4748955 -0.17759618 -3.0311797 1.6064407 -0.4258862 -3.070955 1.1358035 -6.893449 -5.4625173 -0.5709659 2.327081 -2.3225892 4.592107 -1.0660765 -3.6035857 2.2578073 -0.03889431 6.8133383 6.480207 -0.032297038 -4.449286 -1.6452308 2.3893545 -6.737316 1.7821058 -8.589803 -0.75779724 -6.0669856 -6.955704 6.553268 -8.852357 -0.25167063 -2.6279008 0.9547422 0.63209033 6.851096 4.7800546 -4.621371 -0.17875166 12.887308 12.699475 -3.4052618 6.203167 6.97129 3.702465 -1.2544379 -11.401278 -8.910501 -7.8351784 9.190091 7.0780997 -6.1460423 5.466119 -0.017348886 8.701378 1.2093397 0.75725985 1.650359 9.101758 -3.534151 2.8792288 -4.484662 1.6370664 -2.4301157 2.8336744 5.8244066

3-hydroxyheptanoic acid is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a heptanoic acid.

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