Datasets:

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19-hydroxyleukotriene B4 is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 19-hydroxyleukotriene B4(1-).

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Phenyl salicylate is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member of phenols and a member of salicylates. It derives from a salicylic acid.

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BMS-754807 is a pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolotriazine, a member of pyrazoles, a member of pyridines and a member of pyrrolidines.

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Robinin is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone and a dihydroxyflavone. It derives from a kaempferol.

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5-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.

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

L-arabino-1,4-lactone-5-phosphate is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).

-0.10878579 5.7602577 -0.41178876 1.0406578 -0.11408392 -7.6695843 1.294666 2.6421232 4.509347 2.4942605 1.4562699 -3.2451067 -1.8589091 4.207366 0.8529756 -0.9922273 2.8533707 -0.7502136 -10.207852 5.055604 -3.096721 -6.6064706 -5.202819 -1.5964941 -5.0055666 1.1016616 0.6347316 3.9880078 -0.25249073 -2.4149246 0.3849148 -0.56318766 2.4684522 3.747983 6.4394555 1.3339572 0.056457736 3.2913513 -0.47385105 -0.8355922 -4.2809 3.0101998 -1.0058235 -1.5776485 -3.3536415 -0.59633017 2.0009758 0.46462008 -0.53043497 4.386894 4.593065 -0.86675215 3.793258 2.0240953 5.143436 -0.62034357 -2.125406 0.99978 -2.5583055 -1.8968459 2.022798 -3.143114 1.1314205 4.5207267 -1.8232566 0.5159826 2.0595806 2.5871594 1.8058474 -1.3413328 -0.14210168 2.0110064 -4.512114 2.4924023 1.7554669 -0.9865378 -5.6536374 5.58408 0.18722132 1.5532593 -0.977532 -2.9181147 -0.39621553 -0.048702598 -0.28899 -0.8896719 4.8134956 0.5344417 4.587987 -2.4985561 -0.9807414 -0.4271779 1.0582161 0.40446943 -2.069367 -0.31860107 5.6898217 0.52748185 1.3879155 -1.5516667 3.618598 0.76665163 -6.4056454 -0.83101904 1.9630457 -0.17557743 1.0533657 0.16672593 1.8413839 2.6988795 -3.7280724 0.005266309 0.07449907 -0.99993396 5.759 -2.400306 -1.4504086 -0.42624617 3.8413386 2.9426787 4.1276336 0.21272516 -8.111451 -1.3516647 2.5374446 -6.0718017 7.022152 3.9932227 -3.1272876 4.658265 2.0622604 2.4515662 -4.9480505 5.013416 9.935001 1.3842396 5.2634873 -0.18217716 5.830246 5.5589623 -0.64933044 0.12380391 -0.31776094 2.5136955 8.323059 -3.6394255 -2.4073944 6.864915 -5.426382 0.88972074 5.4991846 0.55298805 -7.899046 0.9142846 -0.84091365 2.448466 8.006023 4.0678144 6.1784534 -2.940927 -5.3893023 0.97904587 -5.4819827 -0.5876304 1.9681932 -2.2780852 11.214868 2.4755702 -5.0967226 -2.2038083 3.1125708 4.817487 5.1113815 -1.5944347 -1.9697078 -1.0465301 5.6843843 3.6214056 1.6256343 1.9501618 -3.1340666 -0.024185508 -4.2454085 -0.8164832 1.9511997 -0.87785923 2.7755296 -2.236677 1.2754165 -1.6746659 2.1090136 3.1559763 2.2217371 0.93721247 -0.3271724 3.5664356 2.2131424 -0.56429017 -1.9588281 0.5481338 -2.9094677 -2.9254801 3.4000623 5.2001967 2.3661146 1.6419101 -0.5415376 -0.6367677 1.8439322 4.2065434 2.3341 -0.23014855 -1.6140447 -1.5214664 -1.644437 2.5541022 -1.2433593 1.7934436 3.8365965 -1.8698115 -2.1709766 -3.205054 -1.4008913 3.8901005 -1.495765 -4.6445312 -3.1548183 0.6277609 0.6259296 -0.7223582 1.0535296 2.0011156 1.0648847 1.7475227 -2.2785203 -0.9400034 4.2919593 -1.1625856 -3.0417554 -2.388507 -1.9134309 -1.9616921 -2.0907288 -0.44188875 4.404513 -0.38811636 -0.8132929 -2.1786392 -0.19548431 -1.899744 2.772982 1.9613277 -1.7508658 2.23248 0.77557075 3.3858545 0.3440288 -6.151702 -2.4458141 1.3403177 -2.7282357 -2.2230635 -0.0048324764 -0.10851065 0.64862704 -1.7909858 3.2160137 -0.24443394 1.5109338 -0.51129115 1.21122 0.853192 1.7063091 -2.2808373 5.7065516 5.273818 -0.41660511 -4.152126 1.5901766 1.7872272 -0.15381852 -2.742765 -1.8735163 1.4124224 3.2826853 -5.108032 -1.2424152 -1.8138766 4.2771697 0.4900955 0.7773787 -4.263235 5.6355343 -0.9926878 1.0003035 -4.883595 -0.8873726 -0.6367036 2.41652 3.7137685

1-arachidonoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-O-acyl group is specified as arachidonoyl. It has a role as a metabolite. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycerol 3-phosphate(2-).

5.299123 12.922475 2.248435 -6.0885754 -0.83221203 -8.741425 -5.870457 4.2617674 -7.9945874 8.534743 14.562307 -7.110456 4.0390244 1.345547 1.215748 -3.6886642 5.525406 7.241605 -15.757403 4.1456175 -3.4970324 -3.659306 -1.385524 -10.587007 -7.9183345 5.38127 1.5497947 12.851802 -6.545268 -7.4015026 0.06832383 -5.5228376 -4.528829 5.899194 15.536757 8.64126 -0.11645193 12.61351 -1.2853489 4.807111 -0.0052983463 -8.14783 -3.8225212 -4.549947 -11.503658 3.3803694 0.6566617 2.7976704 -3.187216 5.5250196 11.525106 6.2835245 8.8607855 7.168228 5.7987604 -7.3305035 -0.89953077 0.962302 -1.7440915 -6.5987854 0.7282878 -12.781062 2.0557387 16.755877 3.515846 1.7752118 2.7059395 -2.123779 7.5972385 -7.3427305 3.6248453 -0.21637732 -7.9571934 4.273296 -1.5725324 4.387097 -5.9835978 10.883002 4.9911532 4.21348 -5.1923 -0.16161269 2.545627 10.760882 1.4596022 -1.4098521 2.896999 2.5226324 15.09311 -10.138738 1.6052392 3.0809362 9.347011 -3.4203024 -2.8890848 -0.25003603 3.2597249 -0.5447579 5.2020674 4.8806753 7.277623 3.4898877 -7.9570475 -2.673092 -9.781271 4.379883 -0.09782203 0.78954333 5.5367937 10.124123 -6.3390284 -0.034538295 -12.833672 -4.332114 0.99125665 2.4358184 -9.152899 7.2494063 8.2910595 9.803713 16.406553 1.5586506 -2.352978 0.6185496 10.087055 -21.10966 12.260504 16.825636 -4.822972 13.571181 12.358916 -6.905242 -6.981248 5.7075267 13.034206 -4.625103 5.326639 1.0708308 15.862979 5.814986 -4.366653 -0.26971602 1.424017 5.8506656 13.597519 -19.743933 -4.1646056 14.334389 -11.387865 0.78499806 2.394106 -0.7929088 -13.74768 2.458567 -3.6790464 4.2705994 4.625815 13.30713 19.158882 -4.9320126 -14.011245 5.7898855 -5.385271 -6.603941 11.152372 -0.1631637 7.9297214 10.775092 -6.8792224 6.9085116 3.7666216 10.70887 1.0363885 2.1733263 -1.8343322 1.6243811 17.106413 4.9382806 -7.554749 -7.452995 -0.3765828 2.5721445 -6.4633255 0.38018638 9.826038 3.6231284 -1.9143351 -1.453766 5.355796 7.1380644 2.3679864 14.871676 1.6893606 -2.4470024 2.6350224 6.1288195 7.6927176 5.3058214 3.7174647 2.5954769 -4.1103125 0.51771027 5.143902 2.2513566 5.3095922 -4.696722 0.3525661 -3.6793175 3.5701187 0.93682224 -3.674304 1.9923557 6.8743052 -10.410073 2.363789 -2.5141182 -0.5019855 -5.233911 11.458255 -4.9306684 -6.105195 9.777614 -6.6383286 6.3768177 -20.045355 3.3392406 -9.536301 0.03806797 -5.886902 5.619869 5.8398204 4.057642 -2.5130596 -6.4441457 2.514666 -0.44672322 14.108581 -3.7575374 -9.91546 -7.020921 -1.8302716 -0.8100726 3.069708 -3.9238613 3.8992467 4.697395 -3.3635983 -0.67518103 -2.938458 13.242607 9.815282 1.7053143 -0.9454128 1.5936235 4.2838154 -5.35043 9.893326 -7.4595423 -9.344115 -4.372992 4.8941336 -6.2184954 -3.0742023 -5.4379497 5.5741754 0.6363858 6.8421454 -5.736457 9.46584 -5.1755733 -4.8618746 -1.2228365 0.73337424 -0.34391585 2.1518512 17.61061 -2.7362754 -3.8103704 9.324661 -3.9493716 -5.320146 3.9423728 -5.931276 1.4444339 10.263425 5.994145 2.868094 -6.1750383 8.316064 7.254554 6.822403 0.1399098 8.311363 -2.844786 5.7132387 -3.8062336 1.2929202 1.9415534 2.9145548 4.5289593

Emodin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, a laxative and a plant metabolite. It derives from an emodin anthrone. It is a conjugate acid of an emodin(1-).

-1.7965652 2.5406532 -3.27311 -3.3817837 -1.0091112 -5.571734 -3.2689981 2.400127 0.63125455 -0.06467303 6.4576206 -8.124807 1.8205348 10.80385 5.7121973 -0.3567407 5.200102 2.0182106 -9.901627 2.9923508 -1.8564204 -6.429994 2.260462 -4.654781 2.6125727 -0.75208974 -0.48237517 7.463248 -3.1062112 -3.5162575 -1.0288649 -0.12350653 3.0638237 4.5875983 0.08455243 4.4348555 -0.42953694 1.4238119 0.97654516 -2.7241588 -0.34101403 0.34601966 -0.044502854 -8.3512335 1.9516419 -1.893531 7.7622056 -3.7176397 2.7379158 6.4860744 5.3894906 -0.738259 2.198366 4.7181063 -2.3197997 2.7152343 -6.5096145 -4.206176 -1.715656 -1.0622764 -3.8074546 -1.0445639 -2.511039 0.5506983 -2.367679 -1.6899241 1.7424504 4.2024937 -3.625965 6.361531 5.088181 -0.3548327 -0.3950317 -1.1823242 -2.4880419 -5.3818707 -6.5025587 9.532405 9.982348 9.423206 1.3264465 -3.5937083 0.1336057 0.81162554 0.20928709 -0.295079 -0.21472478 -3.9107704 8.903445 -4.23285 -1.8564086 -4.794146 -1.7146486 0.17138095 1.3337147 2.6894565 2.5837457 1.4803321 -5.1445932 1.1731714 -0.8532594 -8.147126 -7.823009 -1.1243078 6.064293 -0.20113742 -1.2854358 -3.622297 1.3181952 -1.6908058 -4.083116 -3.0054166 -1.5721675 -0.7863943 6.3015065 -2.9837484 1.5914582 -2.858709 2.1498199 6.846805 4.714246 -0.5405866 -5.4436183 -2.6577256 7.800248 -5.218403 5.585416 3.8791049 -2.955485 1.8848047 3.0828147 0.51496094 -8.017302 -2.7038627 10.321205 5.9049883 -0.8722565 -2.363912 4.092112 9.198489 -4.8918595 -1.9628074 -4.5126295 3.16163 8.101237 -6.0754943 -3.5066247 -0.51815224 -6.443086 1.2989105 8.433692 -3.4343352 -15.309127 3.3174775 -1.9147689 1.433367 6.163928 1.0762246 -3.1217368 -7.502991 -1.0598083 1.2012366 -2.777982 -1.8696043 6.8797784 -3.8298845 8.944795 3.763855 -1.3115692 -5.210632 -1.2429292 0.5402865 5.363191 -2.616859 0.6688132 -2.2029634 3.506494 1.0172198 -1.8098412 5.1853237 4.0299788 -1.4895184 -7.6902323 -4.1953506 2.1190417 -2.6825562 -6.6151085 5.696326 -0.8840773 1.2906222 2.9712005 1.0792572 1.248198 0.11450138 -7.6339025 -2.290336 3.4759638 -3.5875733 -1.5979187 -1.4565352 1.8284605 -8.5460415 2.1833353 2.3902888 -1.8428414 1.1514422 -1.2999696 -4.051043 4.7688165 1.030628 0.31030357 9.087797 0.6109841 1.2447914 3.51151 -0.3708759 -0.12915152 4.640457 -0.27184176 -2.8609574 1.518693 -7.476245 -4.2128663 -1.0302589 -5.8370166 -2.1617692 6.6970954 -4.219418 1.922733 -6.986486 4.8251805 9.4734955 3.9091146 -3.7676048 -3.0359037 -0.06196229 -2.3193462 0.6826887 2.7686758 -3.5502105 -0.6298406 -6.478665 -6.3005314 0.43006015 0.9785898 -3.7961586 3.7315078 -0.5787159 -1.8407006 -0.17920631 2.351649 6.4917502 3.0350173 0.06945206 -2.4895794 -1.1797055 2.6098628 -4.207768 1.7631974 -5.9634113 1.0096365 -6.6086173 -6.5070705 4.0103636 -6.4135623 0.9896728 2.134597 1.0328742 0.07290277 4.0660152 2.6879 -2.0143194 -0.06149906 10.856014 8.090957 -2.2080908 4.556932 4.580574 2.4101634 -2.1729183 -9.5285845 -6.8425837 -4.590372 6.311814 6.886059 -5.954937 2.212532 0.14979996 7.6399913 1.9342294 -0.666036 0.9374714 6.140381 -1.8594632 1.5805707 -5.563811 4.4312587 -1.582358 1.7679323 5.2822433

Glu-Glu-Gly is a tripeptide composed of two L-glutamic acid and one glycine residues joined in sequence. It has a role as a metabolite. It derives from a L-glutamic acid and a glycine.

-0.80278534 3.753564 -1.2363487 -7.628319 -0.7459047 -8.195722 0.50080574 5.2583766 -3.2130368 1.3500549 1.8165283 -7.411795 0.3772219 -4.06301 -2.28398 -5.7051463 0.6745702 -0.9706787 -7.512307 4.873226 -5.990328 -6.579643 -3.1335864 -8.249375 -2.4174845 3.4549131 4.981234 3.2161102 -4.7373824 -8.274157 -1.7893946 -3.040869 2.4200675 8.038231 2.2353334 6.1528263 -0.57770073 7.2291265 0.9612639 10.345392 -4.234074 0.86828095 -1.0483301 -0.9950777 -10.661318 1.2200314 -0.6674514 2.6997926 -3.2803404 5.6025767 4.8535223 2.7858977 1.379579 6.294338 4.709148 -0.49439746 3.6689503 0.5913304 0.4128776 -3.0909643 0.27066058 -5.3639126 6.8239613 5.4235797 -5.5921564 3.4684894 4.4632435 1.9129777 1.3867128 1.1801822 3.1082692 5.8329024 -6.661627 1.1690061 -3.738366 -1.6908073 -4.4348426 -0.45301282 1.2450241 5.0520434 -7.1478896 -6.8423953 -2.500029 5.3974996 4.932332 -3.9691615 -1.3987772 5.883728 4.401348 -0.5267978 -1.4974798 1.9116976 0.37000704 5.387048 0.10858429 0.8175305 1.3768593 -2.8822145 -3.0351336 1.1591544 2.8055263 1.7881427 -5.079346 -5.099929 -2.0603685 -1.5636142 -3.9545882 -0.12340779 -0.6595634 5.4294605 -5.0367646 -2.2317855 -6.3807836 0.3183011 0.3355908 -2.2335835 2.7221308 5.0068884 1.0193983 6.367924 3.1791914 -0.19010894 -5.1948886 -1.7067212 2.227023 -5.781948 7.823418 8.438158 -2.475794 2.2636418 8.67864 0.6518018 -5.0109806 4.5921006 6.6606197 -1.7329198 -1.9063575 0.08277914 14.695395 -0.078168906 -1.4084619 -2.06127 2.1331642 6.9458494 8.814755 -11.444386 -3.4527225 5.46371 -5.8648353 1.4274089 2.990653 -1.5728812 -5.9614105 2.591457 -0.65925485 1.183644 8.879132 5.8080063 8.209747 -2.6275952 -11.549196 0.7536939 -3.1057625 -5.4495397 2.1514015 -7.4054265 11.227832 3.9635181 -5.514283 1.4164227 -1.0595659 4.063552 3.4520729 1.4161704 -0.42303443 -1.9863517 12.590966 8.498293 -8.44963 -9.9692745 6.2900853 -3.5020576 -6.433413 3.9385724 6.918847 4.5090275 -3.7941 0.2515896 3.4797945 5.559964 7.90334 6.9906816 2.2488918 -4.147903 -3.449778 2.015771 5.0535326 4.176738 2.3074894 -2.8113894 -7.5377865 -2.2907062 2.0851057 5.94332 -1.8120884 -3.2456386 4.79467 3.1810324 4.9504156 4.561837 1.8061401 2.5306349 0.77540326 -3.821607 5.362549 0.79733837 -8.166838 -2.1158566 6.186059 0.31260303 -0.8474241 6.0052814 -5.9631033 5.693349 -9.610535 1.1219654 -2.8038182 5.446522 -6.9234924 4.1513925 0.12881409 1.8505578 -8.013534 -4.473053 1.8906846 2.5915108 6.1413064 -0.2670139 -2.523439 -0.263152 3.361229 0.707213 -2.039391 -0.026437163 2.4555926 -5.7499533 -0.37918758 -1.1525983 -5.0533175 1.4761221 9.20182 2.302558 -2.7097487 3.2834456 -2.9759357 0.05601546 9.137817 -3.8812764 0.87308335 -2.3953955 1.8156309 -8.069458 -1.0472338 -0.36489743 0.8579258 1.4871622 4.4134974 1.6384835 5.668916 -5.114334 -3.6169195 1.740355 6.0271816 5.428811 5.9412203 0.16870277 -3.281558 -0.51970446 -3.4775724 -1.7013526 -6.7290397 1.5065742 2.2973337 0.022716895 5.985462 -1.370292 0.5491563 1.0185038 5.3469405 -1.9538429 11.192962 -3.0602238 6.15708 -2.6254764 -1.8793142 -8.000638 2.4008665 0.28234434 7.3263016 4.8336887

Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->3) a fifth alpha-D-mannose. It has a role as an epitope.

-3.3157961 16.148441 9.507411 0.24192886 2.0425515 -40.959625 3.913209 -1.2209848 25.51896 7.5457745 -2.6953552 -11.248412 -20.264555 16.812626 10.677232 -5.422984 10.688386 -16.031235 -49.704464 23.01054 -11.030119 -28.50818 -21.693396 -9.981507 -19.910234 5.659365 3.5255427 11.325004 3.6638498 -10.601562 3.9116776 -2.2551138 6.762126 17.342903 35.71851 -1.3624531 -9.905243 19.783857 4.2731714 -0.5872102 -24.289957 6.261837 -4.4159865 2.9412303 -5.5322437 1.398289 -1.8071043 13.6033325 -1.8231683 41.932205 13.386148 -5.912119 19.2928 0.7932444 29.792173 1.2700346 -8.340419 18.019962 -7.5165076 -3.6683905 7.5984364 -15.421264 0.31003875 11.299689 -10.704896 -2.0748715 6.7339606 8.987296 -3.1280434 -16.93671 1.5269351 9.651689 -16.156256 10.050649 2.1509874 -12.713481 -31.615557 24.147055 -3.8411984 4.087528 -15.127476 -14.5092745 -9.498768 4.612096 9.29995 -2.400096 19.493715 5.5105033 14.235025 -8.030335 -1.2420381 -2.4678538 -1.1251761 3.795618 -1.6897231 -11.331205 16.775234 7.1895857 0.25025028 -7.1850605 18.068237 -0.9823758 -27.216536 -0.3976052 19.677885 9.671568 0.5152816 5.0511246 4.2031684 6.9883003 -13.35505 13.190895 10.875277 -5.550106 29.615023 -19.07859 -9.861184 8.559659 21.450882 15.443787 20.15182 6.3136816 -25.13286 -7.3315296 10.551682 -39.504147 29.793482 15.138739 -25.448715 15.36922 -1.2002007 6.995477 -21.169842 29.880396 43.75621 10.262174 12.561044 -6.416859 27.44332 26.711632 -17.443863 1.2178737 9.139365 7.01887 44.43832 -12.158982 -16.75448 30.983047 -25.196838 5.6438017 20.38919 8.08331 -18.55063 6.3884926 -1.5599077 14.281327 36.45002 19.602564 37.901466 -8.599595 -34.782974 2.918876 -15.731613 -0.9489865 11.767998 -4.702483 57.718544 13.549301 -18.657278 -0.58870304 15.831032 21.796452 16.104723 -6.6274176 -5.9824514 3.501357 23.434822 22.138578 -4.956564 -1.2572057 -22.649565 4.8853483 -20.03362 -0.71676743 2.6861145 -8.375518 8.925113 -18.155727 5.7773232 -3.461798 12.688578 10.842267 3.8526688 14.186991 1.4686123 16.325935 2.5202293 2.0083878 3.603798 4.0815344 3.317522 -2.0568893 11.226356 25.795113 11.846324 -2.2909734 -7.030295 0.89768356 -0.99419904 17.146591 4.8940306 -4.521852 -17.084425 -8.378115 -11.510684 16.095108 -3.8510296 1.55862 10.13889 -14.732864 -5.482905 -5.216627 0.8274114 18.999416 -7.0875807 -20.993702 -19.8008 4.038425 11.391072 7.186549 1.8139161 4.9321203 7.6063232 5.0656896 -6.1129875 1.6844004 24.26999 -0.9627351 -27.012953 -12.111928 -8.721992 -5.54678 -2.4035757 -2.5665255 18.083986 5.8695664 2.269446 -14.790998 -4.1887 -4.2502527 5.974471 6.5853567 -13.911394 11.326035 15.667743 18.457117 -0.9768062 -30.513117 -14.86503 7.967438 -16.124655 -12.119983 6.338678 -0.835129 4.1207557 -9.256436 15.355996 8.785991 17.670835 -2.357617 1.7800027 2.5768347 0.86062175 0.43109515 31.364033 30.491425 -1.4930422 -14.15818 14.2125635 12.321864 3.8426676 -8.124535 2.596244 -0.9439766 19.84002 -17.642202 -12.534084 -9.97378 24.303078 7.748678 6.41491 -10.403118 35.01283 -1.7309834 9.682764 -27.254642 -3.8893328 -8.279088 16.02457 7.6161337

Alpha-D-galactose 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; 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 a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-galactose 1-phosphate. It is an enantiomer of an alpha-L-galactose 1-phosphate(2-).

1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093

Glutaramate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is a conjugate base of a glutaramic acid.

0.5129121 1.5403521 -0.16138947 -2.4779863 -0.69101906 -3.4773676 -1.3331254 2.2562177 -1.3168558 1.8204381 1.1604098 -2.7485254 -0.09685595 -2.3503425 -1.8433267 -3.5848906 0.4948612 -0.50849396 -3.0451677 0.46018103 -2.3261268 -2.2046914 -1.7094619 -3.0106273 -0.36917531 2.1086974 1.4238632 2.2126415 -1.3856187 -3.5258372 -1.6455187 -2.9705431 0.60252535 3.3521047 1.4734832 0.61893916 -1.3442124 3.1997836 0.8353107 4.306057 -2.0615163 -0.8381284 0.35502496 -0.83346635 -4.331256 0.5840414 -1.0298014 1.1018476 -1.5644928 1.5471611 1.9850948 0.55925304 1.7597827 2.9235518 1.3652712 -0.082787216 1.2651054 -1.6899129 -0.9248245 -1.1086528 0.80144703 -1.6354529 0.5631364 1.0793914 -1.12125 0.75417995 1.781492 0.47889495 1.2033731 -0.15108746 1.6507087 2.1502173 -3.2047675 -0.7448449 -2.0037885 -1.3082346 -1.1968461 -0.23426738 0.321391 2.1736963 -1.4407911 -3.2141938 -2.3023899 1.6794064 1.6203694 -0.17254591 -0.39073318 2.638841 0.53142655 -0.06853573 -1.1971216 2.4250271 -0.3157465 1.4181824 -1.3153766 0.16608365 0.9237865 -0.73407173 -0.54798436 0.23945881 1.5853196 -0.20550181 -1.9815406 -1.3497504 -2.1967797 0.042795334 0.39194715 -1.3255986 0.6598422 1.8235725 -1.056878 0.4120781 -2.6007037 0.26135355 1.0929888 -0.15042321 2.2275097 0.19373366 0.7737798 2.2229106 2.576539 -0.735417 -1.6995313 -0.5440684 -0.17468515 -2.6099534 2.5531573 2.8459654 0.92320365 0.9656308 3.5255113 -1.3777242 -1.816037 1.6300981 1.7876259 -0.07442232 0.45835653 0.4179244 5.734813 0.63922703 -0.70609164 -0.80534965 0.09453423 2.8187547 3.4407334 -3.8440292 -1.1411867 2.9124563 -2.2025733 0.6707701 0.7068406 0.5669531 -2.9709747 -0.63106877 -0.2852189 0.10991098 3.3919673 2.3989398 3.8188221 -0.99404454 -5.0732946 0.64304 -0.66768384 -2.8138287 1.4865366 -2.8221118 2.8174598 2.3151355 -2.6578908 1.4040335 -0.30613586 1.5868894 0.87016696 0.7136415 0.41321152 -1.3735874 3.2891648 2.5264127 -1.5377045 -3.9371145 2.3641887 -0.4664581 -2.1337574 0.90992105 1.9982921 0.4688071 -2.1284163 0.9503944 1.1960413 2.8634968 3.8368566 3.9125128 -0.0026749969 -0.49209532 -3.1457236 0.738824 1.9220401 2.459728 0.9796363 -0.6428467 -3.6056874 -0.98048687 1.0002162 2.8984034 -0.86809504 -1.7031449 1.3649265 1.6811346 1.2489833 1.8819227 -0.5600397 0.45263737 0.31671485 -2.0002031 2.493607 -0.76332116 -3.0399523 -1.7864115 2.1598504 0.6955031 0.28217664 1.2098559 -2.8348286 2.1077905 -4.802007 0.48298037 -0.2271545 0.14983922 -3.2908247 1.1582333 -0.37671214 0.47159195 -3.3364186 -1.6908519 1.1087229 1.8532541 4.2478585 -1.234908 0.0517098 -0.030180544 1.4080541 0.83335125 -0.8793579 -0.45392016 0.64275014 -1.9985322 1.0391191 1.2430929 -0.87351537 0.9356258 3.5610747 -0.15827307 -2.0629594 1.3127342 0.12840632 1.3280537 2.923797 -1.9065003 -0.5585547 -2.8054037 1.438861 -3.24398 0.5789859 -0.41601664 1.0543402 1.0409701 0.17235163 0.09822254 2.5950418 -1.7388492 -2.6214354 0.9902829 3.7005608 2.605527 0.76743424 1.5381701 0.21329361 -0.81010926 -0.99806213 -1.1379311 -1.9068244 -0.14050853 -0.23414452 -2.2219653 2.2098906 -0.3837616 0.5923222 -0.42966095 1.5482756 -0.88441175 5.0343943 0.19647144 1.5455593 -0.4152264 0.065635234 -2.846658 1.353574 0.5721264 2.6242735 2.5054457

Delta(1),Delta(7)-dafachronic acid is a member of the class of dafachronic acids that is (25S)-5alpha-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of dafachronic acids, a 3-oxo-Delta(1) steroid and a 3-oxo Delta(7)-steroid.

5.589448 6.2402067 -3.9604454 -3.917492 -4.8458405 -8.253501 -6.9448166 1.3089346 -0.4478382 10.232552 5.991196 -10.163444 -1.2743393 10.949945 3.4070222 -0.24910489 7.589005 -2.1525116 -9.012891 5.9492583 -9.995306 -10.899996 -9.283195 -3.517309 -8.2863245 3.5574992 1.4133931 16.576193 -2.4163566 -8.082939 0.27614367 -0.24726002 -2.156331 8.233059 10.763175 1.5993186 -2.6456933 5.165952 -7.304259 2.2895074 -4.171208 1.2878327 12.879592 -1.8156875 -5.1043816 -4.7446036 3.379719 -0.8590903 -2.7481616 6.575055 8.450778 -3.5647068 6.545104 1.4605303 2.5889747 4.8252926 1.8891398 4.4252934 -0.41530737 -2.1157696 6.298174 -9.856078 -2.6406922 11.643706 -3.6503887 -1.7524794 4.1023517 4.511565 2.2521486 -2.3289719 -4.2267847 4.1647573 -7.808519 -0.823804 2.951827 -5.709724 -2.6351936 10.700732 4.0830603 5.833147 -3.4839191 -1.3354797 -0.63260657 8.900799 3.9822836 -8.5969925 3.5567343 -4.29573 14.774055 -5.0347815 3.6072257 -1.4159938 -1.7191317 1.4728469 -2.2360015 6.3537464 -1.8144716 1.9998536 -6.9598465 -1.7459931 -0.87003887 -7.530952 -8.852823 -0.51471907 4.7938967 4.2237988 -7.9013724 -7.0074763 -4.6589775 8.413268 -9.629013 0.38958332 -0.027546652 0.83690464 5.2201724 -4.6805015 0.01428552 -0.11215758 7.0806313 9.802478 5.4321284 2.8872364 -5.1172523 -1.2685814 7.817632 -11.461027 11.447099 6.860289 -5.481891 6.599709 8.906686 1.0834562 -9.462394 1.0948981 9.359614 2.340239 3.781109 4.239074 9.260558 6.0 -6.4602237 0.8306177 0.44058475 6.4507937 3.6531355 -8.045719 -6.3800426 3.9565377 -5.222204 0.24433342 -2.9276366 -5.8909974 -9.45251 4.3455324 3.9096205 -3.5934017 5.860195 5.1658435 6.389224 -2.4179323 -6.390347 2.3104074 -5.527991 -6.540709 -8.671644 -3.3251345 8.656404 3.0548174 -6.6822124 -3.1748903 -1.1771103 6.110964 1.0391511 2.0796936 -1.5905869 -4.94379 2.2686 9.349921 -5.8030887 -1.716903 0.92895365 5.881506 -7.6798697 -1.5747541 7.308048 2.0811405 -5.964409 2.4106054 4.00727 6.2412896 7.685853 8.156764 4.064267 -7.092773 0.5085641 1.474587 8.197367 2.3668032 2.527988 3.3553095 0.6708095 -2.3792818 6.457603 8.712048 2.8363829 3.9800434 5.1376934 -2.5045145 3.7420094 5.619167 -0.0037620068 -0.22564662 -5.168102 -6.729658 2.9235172 2.018833 -1.7851865 -2.608246 0.5469622 -1.2860571 4.284366 -5.7639747 -4.9920864 0.35894558 -3.5904038 -7.1589136 -3.8503904 2.2289205 -1.4593409 7.162484 1.1725792 1.9400915 3.7250078 -4.0787125 4.2084117 2.9003189 4.858151 0.3926689 0.22298959 -9.523241 -6.5343003 -0.99484503 -3.5138295 1.8715928 -5.3328104 -0.9591396 -1.1845624 3.1764696 -5.026967 -5.5247736 4.7938576 2.7216368 -1.8451949 2.88196 -1.3638526 6.3055778 6.460748 -3.6720955 0.6807544 1.6255176 -4.7531285 0.35445583 -6.2551637 1.0008254 -4.594854 -2.6706574 4.037689 -2.7343645 5.2623143 -1.5068569 -0.3965056 -3.433117 -3.9879043 9.124922 8.257649 -2.3366501 -0.06214412 0.8431654 -0.40445644 -8.175966 -12.390588 -2.119733 0.09881033 2.5193493 4.256957 -6.531165 -10.279478 -0.11383699 9.800724 4.5699744 5.54296 0.7212192 12.758156 -0.6214198 -4.8844457 -12.62112 3.1751223 -3.5991108 1.9391379 7.1916504

Acetaminophen O-beta-D-glucosiduronate is a beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an acetaminophen O-beta-D-glucosiduronic acid.

-1.6056148 5.3455796 1.2306777 -3.515246 -0.31387326 -13.15009 -1.0458081 1.6405468 3.139306 2.0831325 2.305395 -3.7110212 -2.810958 2.9524028 2.6616182 -2.6402156 2.005242 -3.531479 -12.084074 6.2356143 -5.4774256 -7.887006 -4.7707872 -6.4857883 -2.8700407 0.5503259 1.8552973 4.918768 -0.41977742 -4.6878176 -0.2669144 -1.285082 3.2249632 5.3305655 6.667808 3.0750232 -0.3557243 4.9855814 2.3411171 2.1158924 -5.6544685 3.7619197 0.03862194 -1.8503016 -1.425984 -0.837187 2.6855016 0.72083205 -2.2852533 9.71613 7.397944 -0.74193007 5.3856926 2.4037876 6.6194105 -0.020282961 -1.8545135 1.5691276 -3.5185175 -0.041802287 2.2560608 -1.7685065 -0.5050553 1.2486709 -4.452559 2.9814718 2.5672889 1.397914 -0.95249116 -2.1657922 1.6557034 3.8315682 -6.249063 1.6824522 -2.7090533 -3.8445692 -10.42086 5.320887 2.1894338 4.0720115 -4.125137 -7.020122 -2.7943933 1.552593 2.5265307 -2.7592378 2.44285 1.3624163 4.9239616 -1.8604678 -1.7978992 -3.0399778 -2.0058935 4.2931585 -0.29122418 -1.3678094 4.9130936 0.45341066 -3.3609266 -2.1169357 3.1240332 -3.183431 -7.716157 -1.5015066 4.508564 1.6101197 -2.1035585 -3.835533 0.91218716 3.434667 -5.5252404 0.027614221 -0.7184497 -1.5012227 8.657976 -5.9692793 1.1369039 3.487529 5.023673 5.6416826 4.7216144 -0.74849343 -5.3339095 -3.7285404 6.2342925 -10.638673 9.7789135 7.1040163 -5.757167 3.675036 2.2159665 2.403786 -8.777042 7.4612236 11.380262 4.0469446 0.8670277 -3.5950215 9.16553 7.6302824 -2.8938076 -1.4386616 1.5673835 4.0161767 13.774976 -7.7867928 -3.6134648 7.013353 -6.5211806 1.2432089 7.175064 -0.9544936 -8.225591 1.3301151 0.06842819 1.4198109 8.967316 2.3248816 8.170549 -5.6509414 -9.62254 0.4740006 -4.86549 -2.2888157 4.7958274 -3.999158 15.960577 5.66115 -7.342642 -1.4258925 3.08033 3.9876714 5.800286 -0.637803 1.1423222 -1.9027904 7.4722786 6.204635 -3.966911 -0.7175892 0.15969202 0.696308 -7.8907347 0.5520051 1.5902293 -1.6742275 -2.9984245 -1.9009666 -0.553332 0.06444216 7.6656103 1.3953943 1.9040462 1.903712 -3.0873103 1.3774035 3.5547693 1.2051923 0.43751454 -0.7017916 -0.7834764 -5.0231357 3.036818 7.574352 1.0956382 0.6171072 0.26041114 0.8818338 2.9743462 5.1368046 -0.762644 1.7862878 -2.746476 -0.29677224 2.010021 4.1789694 -3.5946608 0.20145825 1.9872695 -2.60804 1.238161 -3.6864827 -5.6461687 2.623916 -4.4161544 -2.8835063 0.28452468 0.7316609 1.3147672 0.63103443 -0.22722296 6.032513 0.41945046 -1.6185958 -1.6823109 0.9965854 3.308647 -0.6961376 -4.3764505 -2.6962187 0.115864865 -2.0856998 -2.4420795 -1.1849761 2.7377968 -1.1602485 2.9845088 -1.8762565 -3.3215797 0.15631714 3.0239973 4.530598 -0.8532577 2.5956807 -0.16524872 4.3234744 2.9509187 -7.779417 -1.0528454 -1.0027845 -3.580897 -3.6259274 -0.6421015 1.7991678 -3.542932 -1.1632714 1.2577474 3.1589484 5.0190907 0.19872384 0.90605575 0.14383185 2.7780936 6.2190094 10.147485 3.0992794 1.5580906 -0.19796768 2.71876 2.9736907 -4.2862153 -4.6773996 -0.79845893 2.3092237 5.657935 -4.858779 -0.39026722 -2.6519952 7.4275317 0.9926333 5.3134494 -2.310174 10.619953 -2.413265 1.4287655 -9.1561575 -0.7038391 -2.2359846 5.1356535 3.2753627

Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a glucosamine oligosaccharide.

-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957857 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604293 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590508 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195474 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276873 -2.8442116 0.79358363 -0.20725217 10.266161 2.808643 -2.8236964 -9.599148 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375007 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682803 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544111 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625

L-Lys-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-aspartic acid and a L-lysine.

-0.55457544 3.29531 -1.1694462 -4.933032 1.1053559 -6.9903393 -0.20451994 4.19957 -2.867023 0.8698461 1.4802351 -6.669568 -0.7928915 -2.7804537 -2.9279203 -2.4011536 -1.0215498 -0.22732198 -7.369426 3.231603 -5.0154204 -5.1165595 -2.1796489 -6.3194003 -1.6018542 2.542261 1.7147018 2.465084 -3.227376 -5.4736757 0.18622273 -2.471523 1.4471942 5.2350883 2.491966 4.0193415 -2.6902008 5.5107727 0.49351788 7.114168 -2.5419464 -0.41862217 -1.6529888 -0.12907535 -8.10994 0.66007155 -1.3522031 3.0177023 -2.1804328 4.9742866 3.0241766 2.3734958 0.6032257 3.5412927 3.1737084 -1.0795598 2.9838505 0.49610066 0.4049152 -3.373412 -0.9355831 -4.066328 6.222028 5.203872 -4.0072913 3.4109278 3.3123503 2.3963993 0.025991911 1.4299614 1.6755304 3.645154 -5.316332 1.0934627 -3.1908848 -0.7412882 -2.8106093 1.0497866 1.0337167 4.8205667 -6.8091326 -3.840792 -1.6912887 5.2422147 3.9628916 -3.4766717 -0.123689376 4.187797 5.1239862 -0.1735265 -0.9641583 1.5515035 -0.8745631 3.4918818 -1.2142329 0.71637285 0.41991854 -1.9192883 -1.7377756 2.483809 2.7952347 2.4854612 -3.128406 -3.416968 -1.5467843 -1.7178434 -1.5533255 0.930747 -0.29412967 4.0509286 -4.1374097 -1.564441 -5.099297 0.43320087 0.9823097 -2.3681295 2.1092885 3.8088655 2.4144802 4.9996095 2.5839257 0.6639478 -5.777943 -1.2016255 1.4090066 -4.807715 6.8858886 7.6622057 -1.519583 1.3931018 7.627601 -0.1146335 -3.4906104 4.7608776 5.3300405 -1.5470828 -1.4680521 0.3666376 11.034982 -0.5290828 -1.671762 -0.8770393 1.3586195 4.8353367 8.002209 -8.503116 -3.692533 6.1905036 -5.3069973 1.2627573 2.958794 -0.4671709 -3.7758796 2.0179212 -1.5315788 2.535945 7.638621 4.5458307 6.2599773 -1.4856541 -7.1959457 0.350908 -3.071307 -4.6504397 1.692096 -5.131909 9.199673 3.5274246 -2.8241165 1.1657772 -0.3442452 3.96922 2.5343788 0.3208925 -0.4134786 -1.7114387 10.71684 5.951348 -7.990951 -9.423 4.0481477 -2.576246 -5.0023494 1.0475132 5.970707 4.0240235 -2.1607528 -0.4642521 4.1751666 4.294891 6.7924623 6.3045025 1.679375 -3.3676016 -2.7561133 2.1929154 1.982463 3.406055 2.301944 -2.0875082 -6.083375 -2.6078334 1.8991928 3.438835 -0.012452152 -2.4501278 3.2111294 1.8241512 3.3166413 2.9701471 0.7210035 1.1587336 1.0346818 -2.2486465 2.6714787 1.1722693 -5.807324 -1.4945415 4.3851414 -0.21020323 -1.1595552 3.6844637 -3.637089 4.3186035 -9.3406515 0.11794248 -4.148088 2.2500536 -5.285678 4.1252217 0.117913574 2.7535152 -5.94567 -2.271952 1.268476 2.3982499 5.2468653 0.023465306 -1.6548554 -0.12211164 1.6005439 0.24824479 -0.11840816 0.291892 2.4973867 -3.3106966 -0.3952315 -1.2071446 -3.4870799 1.6000196 6.3380346 1.9094181 -2.0322702 3.0628517 -2.0403929 -0.10117726 6.0137815 -5.3376193 0.88950026 -0.61532986 1.0774858 -5.534001 -0.3256679 -1.1348392 2.6511052 0.3818199 4.1539936 0.7700703 4.8140154 -3.0010912 -3.209835 1.0684475 3.3682067 3.2376463 4.7576847 1.1275796 -2.292141 -1.7191279 -1.5300701 -1.6618621 -4.5576053 -1.2929691 0.7947128 0.13101263 5.6920757 -1.5277873 1.4931135 1.164378 3.0123014 -1.0777017 8.346756 -2.2538083 4.511339 -2.7685788 -0.9345605 -6.5016375 1.5935093 0.13211536 4.156356 3.5852146

8-geranylesculetin is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. It is a hydroxycoumarin and a monoterpenoid. It derives from an esculetin.

-1.7814919 1.5473214 -2.9486432 -4.907971 -2.7102547 -5.206077 -3.9778075 4.021946 -1.3815309 4.130813 7.0975714 -6.8977284 3.634184 8.955958 6.130172 -3.2193763 5.8186293 -0.08211915 -13.071648 -1.2081168 -1.9399934 -6.480427 -0.6901944 -7.33922 0.07860133 -2.2911282 1.1433436 12.6923 -3.981058 -3.691725 -1.660842 -1.4907781 4.0103927 2.4056258 3.8287115 4.9131427 0.97032857 2.7951486 1.0538838 -1.513545 2.7101288 -1.0268512 -0.2545687 -8.385533 -1.8983146 0.053671315 5.5897136 -2.2124844 1.5425056 6.8967104 6.2015767 -1.2278972 5.978862 7.140365 1.1667635 0.51392853 -6.6435537 -4.771625 -2.8131726 -3.583207 0.46358645 -4.0040174 -0.44564494 5.1514425 -2.815173 1.0872015 2.9345815 0.26593867 3.0928302 3.0548272 4.67195 -0.5479865 -4.801832 1.6004694 -3.0781608 -2.2928374 -6.2914433 7.5803127 7.0461717 1.7538316 -2.2134795 -3.1627297 -0.7287306 0.88768494 1.304842 -0.67051214 0.041347653 -2.561956 7.759293 -2.449201 -1.7033098 -2.909507 3.7062557 0.0756802 1.1422801 1.3224958 3.17783 0.71708596 -1.8068137 -1.2457113 0.4813168 -5.4202847 -7.92786 -3.4770021 1.2067865 3.216804 -0.32194096 -2.2967649 4.2488837 -0.76632524 -4.546739 0.021208592 -6.3394537 -1.0278012 2.8530397 -4.9786987 -1.4791288 -0.13976946 4.255629 10.05022 5.923838 1.0436687 1.0660001 -0.9056217 5.2928143 -9.8820715 5.8601384 6.994354 -3.4737365 5.1125674 4.252636 0.44019845 -9.43683 2.9173586 10.54135 2.7084932 -2.2590005 -0.68613064 9.977007 9.327682 -5.4755282 -2.16032 -2.2816942 7.3684754 8.554776 -13.26647 -1.5110534 1.0804023 -10.350566 0.30724964 2.4089334 -2.1451023 -15.762477 4.869154 -0.32757995 0.30446944 5.8643017 5.639925 5.5817757 -7.387252 -7.0631413 2.466398 -1.4155562 -7.2552676 6.2396183 -2.606098 6.759805 7.3544607 -4.615123 -2.460272 1.5666945 6.181502 3.667922 0.79777503 -1.6949942 -2.2249062 7.814082 4.080391 -4.970114 -0.09451139 3.6270657 -1.7803153 -9.02234 -2.4375923 5.6345077 0.2074784 -6.2535763 2.6713622 0.28111944 1.7753118 3.9445665 4.5589023 2.2752776 -0.84803736 -3.0920925 0.36580628 5.6465507 -1.3688784 -0.74709177 0.719879 0.6639967 -5.5738735 3.415549 4.376251 -2.2056808 -1.139799 1.3832574 -3.9830737 4.7108765 0.99038476 -4.444329 5.5732145 0.70158666 -4.1616898 4.050166 0.03700927 1.2872884 2.5075576 1.6226635 -2.7348242 1.0176328 -1.0943756 -6.7767253 0.89772713 -8.977493 2.021532 3.2406688 -0.7374349 1.4240736 -2.6826246 3.9551225 6.131813 0.48056477 -3.4870822 -1.3466132 0.14225411 -0.39000696 -1.56265 -1.7987434 -5.8918447 0.49220225 -2.1104474 -3.791513 -2.002727 0.20846249 1.425032 2.4307337 0.49456957 -3.8489559 4.8043413 2.2616649 3.8593402 2.759388 0.8622087 -2.649773 -2.7202759 3.9052603 -6.2071786 -0.40666625 -5.032287 -0.5768386 -7.6367826 -5.0147867 3.953381 -5.246927 4.0933824 0.8073839 2.9078202 2.7629094 2.9459507 1.2159638 -3.493316 1.6611063 9.128402 6.0082517 0.97149754 2.682633 5.210535 3.5687766 -0.65283084 -11.641565 0.8480184 -6.609427 3.5163076 6.1015515 -4.2392874 1.4179516 -0.7062558 9.578615 4.525034 4.467655 2.1872058 7.19286 -0.13825849 0.523374 -5.3637934 2.3348482 0.34132543 2.5721898 2.1041446

(4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate is a hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid.

5.6797376 9.557554 2.0751386 -6.733556 -3.0635877 -6.316775 -7.3365245 2.5586865 -10.889838 8.283305 13.276207 -6.4205146 5.3604054 2.5087063 1.8493282 -4.939011 5.6894608 6.037546 -13.281093 3.1944852 -2.6844397 -3.517239 -0.44346702 -10.087484 -6.4256325 5.922569 4.702226 12.827752 -5.713685 -7.277605 -1.1175672 -6.3654666 -4.4247446 5.104829 14.744414 7.980006 0.44442755 8.3338785 -0.64803964 6.4409194 2.2208016 -9.24149 -1.0182486 -0.55163014 -8.6008 4.47132 -0.4284351 1.381543 -3.5030575 2.711276 9.0716715 6.3842363 7.5043964 6.6578283 1.7903748 -5.467031 -1.6055064 0.7625225 1.09357 -5.099377 1.0605437 -9.473854 -1.4520786 11.40184 3.3671207 0.9921967 3.002288 -0.959985 5.5449915 -10.803038 6.1289535 -1.3915805 -6.121397 0.6291165 -2.419307 3.8034418 -4.5919895 8.306726 4.2505703 3.2190328 -4.4322205 0.50942457 2.9246018 11.145307 1.8036654 -1.7373921 -2.7604039 -0.36624885 10.403894 -7.4670663 2.9300814 3.4776597 8.095319 -2.9372945 -2.6799607 1.0199857 -1.0424197 0.8335707 0.6446376 3.575335 5.129571 0.4569595 -6.3174253 -2.5515702 -7.555134 6.3357415 -1.8201493 1.4557652 4.987529 6.6995096 -5.7015247 0.25286552 -12.439512 -5.541301 -1.1323056 1.8248142 -8.151327 7.673939 6.961148 10.18344 14.838486 -0.37629563 4.2362466 1.6337017 8.976813 -18.930107 9.392897 13.731763 -5.438536 9.792933 10.864283 -7.2673 -4.7320733 2.0712314 8.432392 -5.8998866 3.1647222 -0.5090966 12.847856 3.8918667 -2.4151573 0.64174145 3.4514928 5.984309 9.112255 -15.9516735 -3.6016088 9.200718 -7.37831 -1.6205776 -2.17182 -2.4249597 -11.294143 2.7972927 -0.92989135 0.02621224 -0.6373391 9.165328 14.273555 -2.7489438 -11.800778 7.982084 0.1471422 -5.9906077 9.960642 0.28455567 2.2088337 10.483118 -3.2852817 6.1566978 -0.83339304 9.328525 -1.2815243 3.5864115 -1.5463152 3.290231 12.398208 3.4473178 -5.966917 -6.38552 2.117944 2.9249637 -6.798086 -0.2908907 7.237922 2.765302 -5.201037 -1.9097397 4.391625 7.721249 2.8442316 12.528853 1.0946995 -3.026113 3.306443 6.7608733 7.297403 3.8274813 6.3734064 2.1874924 0.6940392 2.3289084 2.0765157 -0.56549287 3.6332295 -4.9782276 1.1642365 -5.862043 4.6244926 -2.7784266 -3.12214 2.9933555 7.8159876 -9.269285 4.843296 -4.764372 0.87811744 -8.074089 6.165643 -4.1737742 -3.3505473 9.808693 -5.7036066 4.3750334 -16.580515 4.9188766 -8.135777 -1.3316737 -4.796393 5.9750237 4.8118463 2.077127 0.075900644 -5.164321 4.3198004 -1.9045355 9.077993 -4.7138076 -7.6897507 -8.040678 -3.113022 -1.7771472 1.9588667 -4.432848 1.1448364 5.889043 -3.4980736 0.76361674 -4.9049816 12.004651 9.421781 2.179506 -0.53138316 3.0587761 3.7744906 -6.413607 11.037582 -2.1242375 -9.410271 -6.128249 6.20012 -5.5830774 -4.0909004 -4.693051 2.315052 4.17164 8.587797 -3.847671 9.334453 -2.7279747 -5.063396 -2.1294336 0.46397036 2.8876028 -1.0987359 12.935233 0.36480334 2.7254744 7.329241 -5.3847094 -8.388006 7.1379952 -4.8304276 2.385951 8.540391 7.850446 1.17145 -4.218343 7.8525066 8.13252 6.5810976 2.8353813 5.1504765 -1.9248674 3.0526237 -1.1166909 1.5569814 2.4403355 2.2782235 1.6237605

Isoprene is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.

0.624921 1.1029437 -0.595398 -1.4063046 -2.4971955 0.7932658 -1.1647977 0.90717727 -1.5456146 3.202884 1.1629173 -0.054514676 1.533194 1.5977442 0.21935698 -0.36171854 2.7096498 -1.7367368 -1.1294217 0.46621102 -1.2278178 -0.90022206 -2.1850796 -1.5759585 -2.3252847 -1.3991847 0.74008864 2.772992 -0.059478953 -0.6264512 -0.39529163 -0.05870911 -0.9082407 0.71882576 2.3377292 0.17673664 -0.09644875 1.3109853 0.37487936 0.17681982 0.45926014 -0.63260704 1.1707716 0.043918326 0.07300824 -0.8812877 -0.15852523 -0.98220533 -0.42331287 0.73144424 1.7999048 -0.9090169 1.3517697 1.2828302 1.0925642 1.293404 -0.44296777 1.2692002 0.4869644 -0.11184272 0.46495807 -0.055399004 -0.70857596 3.2128391 -0.063097715 1.657201 0.5556254 -1.1695235 2.2896574 -0.64682984 1.3290524 1.5222912 -1.5099325 0.10250077 -0.3218055 -0.15338928 -3.0139515 1.2193565 1.2803147 1.0397805 -2.1316452 0.1432802 0.1558434 1.774088 1.2241201 -0.46088457 -0.44739005 -0.9448552 1.6041304 -0.031780496 -1.0822452 1.522543 0.8630405 1.6454524 -0.54970765 -0.6298101 0.6981755 -1.5606457 0.11519045 0.041652247 2.1004434 -1.0324143 -1.4265492 -0.6272499 -1.5576991 0.6787951 -1.155678 -0.6638689 0.7623359 1.0056002 -0.1670033 -0.80852896 -1.900748 0.10073662 -1.8606058 -0.7745244 -0.8848028 -0.4312668 1.2568138 1.306914 0.048211236 0.14995506 1.0563421 -0.47867998 0.17832258 -1.6987505 -0.036492914 -0.012120962 -0.68021506 -0.08722195 0.27579004 -1.7216585 -3.1796436 0.9089216 1.0338917 -0.6113578 -0.22500817 0.17339212 3.2554798 0.5041816 -1.2877338 -0.5940786 0.012039352 1.8633425 1.2842925 -3.2299073 -0.53691596 1.008505 -2.802873 0.7922183 -1.6837101 -0.13681126 -2.26692 2.220511 2.3017538 -1.1169178 -0.71494305 3.0600736 1.8978635 -1.063028 -0.6117802 1.6454341 0.4832723 -1.9533412 -1.1107975 0.19232024 0.0581145 1.7327296 -0.70302784 0.9920627 -0.9852904 0.57470757 -0.9451561 -0.2555326 0.19012111 -0.7880914 2.3134491 0.40549386 0.6341586 0.056652397 1.4290702 0.27386245 -0.027061164 -0.03558983 2.3096762 -0.6780193 -4.212049 -0.3559411 0.6407969 0.20095962 2.2913947 1.9351747 0.47210813 -0.78237385 0.22877356 0.42650375 2.5952742 0.08908038 1.7540795 1.1126329 -0.57843757 -0.5240969 1.4865062 0.99694836 -1.9666058 -1.5140834 0.68394184 -1.3845077 0.93681335 0.57922965 -0.3723595 1.5736098 0.0028627142 -1.5460486 1.4086685 -0.5514858 0.012150452 -1.51663 1.7498432 1.0258769 0.5520653 2.9396465 -0.6596542 1.5052172 -3.3963532 1.8930968 -0.8963071 0.78610146 -1.2470888 0.98226535 -0.41145054 -0.0539262 1.552108 -2.3411129 1.33937 0.3836959 0.4578458 -0.72572005 -0.6168693 -1.6290425 0.68555367 0.6266782 1.2715646 -1.7819504 -0.96694237 0.3984098 -0.19399081 -0.34990317 -0.9062569 0.39996067 0.11224197 0.9832475 0.2547205 0.031895593 1.5664958 0.07174316 1.5525162 -1.1999537 -0.1726057 -0.58399 -0.530125 -0.064050615 -1.4920256 -2.4410124 -2.1059892 1.0578154 1.2439963 0.030061502 0.9825195 -0.0655524 -2.8265185 -0.012781456 0.32050186 0.9789437 -0.89030117 -1.9557223 0.33637434 2.6139457 0.94598854 -1.4617097 -3.800856 0.2252466 -1.8917961 0.5774254 -0.39166623 -1.4429519 -1.5733526 -1.0221286 0.9788368 0.9046658 1.2918097 0.31050187 1.6823812 1.1989125 -0.37518778 -0.89898235 0.7449548 0.42809775 -0.4786135 1.313042

Myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. It is a pentahydroxyflavone, a cinnamate ester, a disaccharide derivative and a glycosyloxyflavone. It derives from a myricetin and a trans-4-coumaric acid. It is a conjugate acid of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-).

-3.141932 10.542846 0.41322413 -5.6991463 1.552923 -29.2769 -6.075292 4.533646 8.127212 4.8567147 13.85685 -16.97294 -5.063172 22.827726 16.0047 -1.6724062 13.47112 -5.497812 -37.836815 16.577988 -10.4826 -21.861914 -6.318507 -13.74612 -5.0332274 0.69945395 2.1191816 18.335535 -3.575458 -8.2486515 0.2803384 -2.820607 8.044083 11.497504 16.846155 4.825457 -0.9623642 10.983519 3.8165655 -2.7124858 -10.556503 5.512131 -3.5346801 -11.169802 2.175307 -2.620375 10.571611 -1.494753 2.9484925 26.627993 14.992289 -0.9917226 9.220008 6.241935 9.011154 4.268451 -14.293576 1.9882933 -6.058721 -2.1313438 -2.6490924 -8.504478 -2.9273646 6.419808 -5.6604247 -0.66360176 4.669337 6.33265 -1.8432426 -0.32874113 7.2349024 0.5128003 -10.051097 6.2299495 -4.8003025 -12.918991 -25.048992 26.225504 12.306511 14.709214 -5.7208886 -12.31999 -4.0646605 2.26516 5.2254386 -3.3740113 3.2399523 -2.4423285 20.472984 -9.936651 -2.9043024 -11.841685 -0.97089094 2.32208 1.548787 -3.506343 9.744106 1.660718 -8.554132 -1.8486332 8.480979 -12.863926 -21.306093 -3.054323 15.075924 6.741626 -0.93999094 -6.839487 5.155111 -0.48286405 -12.222177 2.2305503 -2.091388 -2.7892382 22.470385 -13.539565 -1.9477822 1.8767724 12.49818 17.543818 14.594775 1.6953799 -15.561351 -8.599248 16.897865 -26.236246 19.475563 14.976228 -17.895891 8.702022 3.0281007 3.1488297 -21.389887 11.020173 32.116215 13.3063965 1.1734345 -10.492599 16.431242 22.610212 -9.883813 -2.5600939 -0.6229825 10.509017 31.976389 -16.668074 -8.516741 12.611611 -18.110224 1.6753539 19.831663 -1.7829751 -28.221033 7.1294374 -7.166231 9.620291 21.42605 8.795557 14.201236 -16.668972 -17.86305 3.1507127 -6.472312 -5.9360776 19.055809 -5.9466753 38.418247 14.023675 -10.738648 -8.135983 6.264677 14.326605 15.123496 -3.982622 -0.26411188 0.17425808 15.245878 8.226485 -8.875405 5.1619425 -1.4381359 -2.9098015 -23.54321 -6.150577 6.331564 -6.9213657 -7.5228453 -1.51976 -0.6544331 1.2774119 13.95474 3.8515277 4.3621855 6.536521 -8.478037 4.766753 9.883028 -2.7544873 -1.1880119 -1.6239417 2.915355 -13.859527 8.198736 14.497507 1.8232857 -2.9996612 -3.9891915 -3.654512 7.5600595 8.013954 -1.7082316 7.0356207 -4.5913105 -4.6144357 2.514561 7.5685806 -2.5885842 4.906171 1.421847 -10.777164 0.76857316 -11.584171 -10.041132 3.9527483 -12.122014 -8.638336 2.756547 -1.588463 6.790099 -4.857587 7.9287176 16.467398 6.846015 -2.5119362 -10.15236 -0.7711603 5.2058253 0.11493167 -11.694257 -10.602263 -2.2030213 -10.0398655 -7.8347397 -1.0759543 10.672624 0.12870222 4.477082 -6.4082003 -5.5080557 0.9624889 4.537185 12.920402 -1.2545557 6.222139 -0.90651673 5.2283406 4.737269 -20.511055 -2.7062316 -6.036486 -6.372836 -12.7174835 -7.455053 4.67744 -10.625226 -1.6192113 6.204906 4.4607716 8.107703 6.4935336 6.8731017 -5.034743 0.20379467 17.63144 23.17046 8.657081 5.7394996 3.5014224 9.101451 2.8253615 -13.44796 -12.034437 -6.4942083 10.176422 14.928496 -13.699326 1.5790253 -5.0976844 19.818577 7.300728 2.9806032 -2.917846 22.450274 -3.0796406 6.2464304 -17.37452 3.1958475 -7.919306 9.589974 7.9228897

N-stearoylhexadecasphinganine is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). It is a N-acylhexadecasphinganine and a Cer(d34:0). It derives from an octadecanoic acid.

3.2441394 6.359035 3.8576393 -12.803597 3.627883 -8.039572 -4.2350307 9.2263155 -9.456272 4.852576 8.897546 -14.251393 0.84066325 -6.016719 -3.5337975 -6.5159044 -3.6877449 7.298475 -14.150488 -0.97602654 -10.258935 -7.1128964 -0.09306863 -20.815321 -2.9794378 12.71261 1.7732297 10.900306 -8.917951 -9.251901 2.644534 -8.676815 -1.673593 9.59751 9.904925 9.627901 -9.041971 22.034939 -4.1656733 12.169718 -4.283491 -15.171467 -0.7878487 -3.1896384 -15.444071 -0.60780644 -4.67363 6.492106 -1.1800845 12.154348 10.746841 6.1243076 9.161146 8.755154 7.948904 -10.989977 4.5330615 -1.1467755 0.7906762 -5.0146294 -3.0919418 -17.341194 4.5501394 19.621473 9.357413 1.1511366 -0.65525484 -2.2310183 3.3631616 -2.2413256 -1.5583382 -2.9148166 -7.135292 9.08012 -4.1974607 0.42585933 -1.1640959 8.411338 1.3538109 1.8634304 -12.069469 -3.6905336 0.78009295 11.474975 4.4701333 -1.529444 6.743914 5.5080132 19.666697 -8.046455 4.38511 9.904878 7.416867 -1.4023017 2.7092206 -0.10914698 1.6119493 0.74263424 7.513034 12.499875 8.475726 8.187559 -8.099902 -1.5738827 -12.480257 7.057409 1.6048857 4.834203 5.0600986 14.30882 -8.305972 8.125331 -12.108952 -2.9918294 3.2088966 -3.14311 -2.747438 7.0589585 9.535818 15.25794 17.386942 7.2341504 -12.649273 -0.9771644 5.732231 -20.96034 11.023766 17.263512 2.1957014 9.104071 18.065863 -9.276999 -6.5746493 8.027489 10.829697 -4.603107 6.374823 4.169748 22.288862 -2.3140666 -11.070326 1.6000977 1.9917414 8.6243725 18.046938 -23.480337 -8.008269 17.053345 -12.853022 2.854843 5.355105 -0.07714051 -10.583545 5.525178 -8.628584 5.0968537 10.023819 16.160374 23.052063 -1.1705252 -15.496653 2.4393177 -9.948135 -12.216123 11.998335 2.2640927 10.61483 13.283071 -7.2906027 12.046877 6.1403174 14.822824 -2.1277168 0.6434821 -4.772906 -1.3371086 22.546019 10.646443 -21.232603 -22.833126 1.855903 1.807198 -7.7711625 4.183896 12.093258 7.273032 -2.142209 0.9487723 9.119673 15.027065 4.3678036 19.595757 -5.782826 -1.2627945 -0.9286276 2.266596 0.86453116 11.509604 8.222585 1.9456334 -9.928517 -1.8750083 5.8941803 6.2471004 2.809977 -12.773381 0.73750323 1.2721493 -0.09911684 1.5179968 -5.5852046 -1.8734409 8.221404 -13.605404 -0.12612844 0.35583693 -12.604544 -2.516825 13.232474 -6.338409 -5.3053036 9.1896305 -7.5194254 7.9354486 -27.965403 3.1887043 -8.032938 1.041617 -11.503681 12.560148 -0.8062954 2.1531506 -10.100576 -6.8670974 1.8566879 0.32005343 16.886992 1.9957227 -7.241887 2.6827292 -0.8663218 -5.6881647 5.8508563 -4.0833483 7.3547096 5.6823263 3.8900352 -5.088663 -6.8104467 11.898221 9.942363 -1.0047799 -1.6627285 4.211741 2.2295115 -6.1433616 9.637216 -11.598257 -10.808332 -6.444997 2.7950137 -9.445439 -1.0014597 -6.425984 9.068474 -0.20098905 1.2241735 -9.854029 13.364849 -5.698415 -7.713454 -6.465341 1.1470422 3.3326175 2.6412435 16.896734 -7.258091 -6.912082 11.23202 -6.093535 -8.454704 -1.3420658 -3.7742977 -3.2221122 15.295582 6.0225945 2.0280676 -0.083110794 11.069074 8.587041 14.218802 3.4600515 10.865605 -1.4068222 4.924774 -13.592701 8.045026 -0.53349584 7.543715 8.675206

(2S)-ibuprofenoyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3.

6.401233 20.657885 5.079482 -9.746195 5.439919 -26.976938 -6.597122 15.406078 3.0519073 13.076708 19.101175 -17.497576 -1.3757285 11.345448 6.478182 -10.434506 3.9776516 -2.350995 -32.934547 13.677712 -25.436714 -18.185478 -18.773716 -18.185326 -16.620596 5.7548513 3.6898775 20.562262 -9.150703 -16.67515 -0.8033548 -3.9158497 1.6119984 15.704853 18.976488 9.622457 4.7065444 16.917786 -1.9218484 6.1534133 -14.160552 0.5135871 -2.8424523 -9.814896 -17.971737 -0.9129716 12.523195 -1.6824751 -3.9447873 8.85233 24.68031 -0.6809094 12.8512335 10.629757 16.783339 -5.735902 3.5156837 -4.1525736 -11.079219 -11.838109 3.1402912 -11.807673 9.553665 13.835147 -4.3765473 0.8887328 9.0530815 2.2684524 4.193864 2.2940419 -0.8658974 10.575317 -20.908678 6.046311 -3.588332 1.3611801 -20.42004 8.806351 8.355861 10.108086 -7.0779614 -10.452669 -1.7368855 7.1216416 2.1730907 -4.1907625 13.57625 8.062761 18.761173 -8.665263 -5.701774 -4.620816 3.755206 3.434406 -8.166288 3.4031787 14.254609 0.015585922 0.37232906 3.182419 8.477414 6.7208376 -11.665228 -2.5597837 0.17133783 -4.302036 -0.8219162 -3.7577906 6.5903153 21.648596 -19.367306 -10.007695 -14.519835 -2.9326098 17.050064 -1.1075978 0.42173538 0.903075 13.484902 13.9413 17.751545 -2.7011125 -26.336704 0.10781996 13.605022 -24.654959 29.8055 19.595575 -0.8212012 18.157118 16.270592 0.46806645 -21.155733 18.449194 23.947132 2.5057507 5.4022717 -2.0701857 26.814505 14.929411 -2.5277328 -6.850872 3.115479 17.45229 30.010756 -25.164429 -3.638924 24.975132 -23.232212 2.965577 16.541351 -1.9264479 -27.354736 2.621998 -4.549537 2.5532243 17.23181 19.564363 20.207382 -13.310398 -11.839365 2.3731482 -20.434008 -13.526419 9.141415 -13.481126 30.424736 11.955796 -18.64183 -3.419724 4.904862 12.425446 12.443592 -6.4326873 1.4494028 -10.450535 24.52353 10.436676 -2.9825883 -8.5628 5.7589293 -0.5807795 -8.305405 -2.9604661 12.917877 1.1188064 -5.8144774 0.085887164 2.7173643 0.86957914 17.476873 12.136126 2.2544856 -5.935973 -8.987682 2.2711155 3.8219795 -2.6080074 -3.3673158 -2.4031374 -8.696987 -13.792022 11.240984 18.933462 2.6076348 5.080962 4.0219374 -3.2724109 16.373062 14.152469 2.904131 3.06379 -1.4900746 6.1805496 -0.5608299 12.518966 -5.943699 9.819354 11.89047 -0.9049944 -1.6061804 -13.175727 -11.414893 5.261038 -19.862112 -10.125349 -0.32992694 -0.36155757 -0.4167469 -1.8815503 0.34778094 18.36884 -5.888383 -8.059284 3.0255444 1.5806444 15.968398 -4.769211 -0.28082436 -4.350182 6.768078 -0.05206728 -0.73779035 -7.0168715 12.991095 -2.387893 3.3796916 -5.24919 -5.921284 -1.0090511 13.970148 10.714189 7.126484 -0.20706548 -5.890387 8.011835 5.4931827 -18.905094 -3.2049897 -4.1060834 -0.8504925 -7.618125 -4.703449 -0.7695509 4.4280505 -2.9558225 5.0018916 4.9196053 10.365421 -4.6353436 1.8281881 4.0246577 12.380426 2.494776 28.391376 0.693866 3.0347161 -9.458894 -0.6568037 3.0850382 -1.1478895 -10.497654 -11.936992 5.4838505 16.22212 -9.66237 0.22626252 -6.7709894 9.815575 -5.505821 18.937288 2.0350788 17.492674 -10.771951 2.2497177 -19.20392 -5.1206703 9.393464 5.251131 8.567386

N-cyclohexyl-4-(imidazo[1,2-a]pyridin-3-yl)-N-methylpyrimidin-2-amine is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an imidazopyridine and an aminopyrimidine.

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Butan-1-ol is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol.

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(S)-mecoprop is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop.

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1-hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-icosenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.

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Alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).

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(S)-1'-methylbutyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a pentan-2-ol.

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2-methylpentadecanal is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal.

1.4078068 2.410035 0.017076157 -4.774917 0.5074613 -3.1686761 -2.0150084 3.7870126 -5.4015903 2.951872 4.609197 -7.3210955 1.2860405 -0.7213409 -1.4260722 -3.2480326 -1.20858 3.0301893 -7.038392 -0.5303679 -4.647416 -2.5888345 -0.11106625 -8.454925 -2.7534912 4.4455314 0.6850413 6.889146 -4.1215706 -3.432098 0.7599168 -3.509372 -1.4145051 4.3211603 6.0658793 5.2295365 -3.2935288 8.174515 -1.9900793 5.202507 -0.78206474 -6.880467 -0.7235186 -1.4935613 -6.821463 -0.13313961 -1.0046247 1.4318599 -0.26828194 4.740147 5.1966267 2.5061724 3.735155 3.4684346 2.664228 -4.5794296 0.7169787 -1.4307301 0.4246738 -2.1194034 -1.77772 -7.6795354 1.2249998 9.244721 3.734466 1.6840602 0.23715602 -0.048063457 2.4458454 -2.678147 -0.07553178 -0.88836193 -3.435931 3.6276677 -1.5416344 0.4298526 -0.92726624 4.680489 1.00754 2.1678383 -5.3279114 -0.5711339 0.66117966 5.644225 1.2669767 -1.3780744 2.157917 0.8395156 9.069992 -3.8437705 1.584373 4.4104614 3.4917524 -1.0928739 0.2203688 0.19536865 0.34780392 0.24943686 3.0474265 5.1417785 3.5569687 3.0777268 -3.3551438 -0.5904901 -5.794674 3.8947291 0.35449797 1.725745 2.189807 5.5233874 -4.346678 2.9139163 -6.166737 -1.2798178 0.4230593 -0.75656533 -0.880467 3.7172494 4.2196712 6.999451 7.716208 3.13255 -4.073653 -0.30354694 1.8942926 -10.010663 5.4478283 7.3748107 0.47506976 2.6339388 8.983692 -4.85142 -3.024687 2.6021798 3.326449 -2.3736627 3.121837 1.90145 8.918232 -0.92854595 -4.459412 0.8456676 -0.0960775 3.8147984 6.767762 -10.22029 -3.4490995 6.6228456 -4.962336 0.020771444 1.2959387 -0.95182586 -5.278425 2.7098606 -2.4309561 1.2312995 3.0529583 6.3462906 8.786087 -0.049544726 -5.9163475 2.8911521 -2.8636155 -5.5137177 5.136049 1.1310204 3.162517 6.436385 -2.87769 3.8020585 1.8338355 7.5637608 -1.7996783 0.94935584 -2.5096867 -1.0411624 8.749788 3.3013933 -8.884224 -10.457705 1.3162185 1.3405372 -3.228366 0.8047729 5.1383295 3.1335852 -2.037643 0.5257824 4.101146 6.4232454 1.6012642 9.053012 -1.90925 -1.0678185 -0.033882678 0.6384836 0.7473805 4.4073763 3.8677087 1.5888478 -4.1302915 -0.56607395 2.2200818 2.5874543 1.3393805 -4.5617824 0.78368807 0.20043845 1.3395689 0.32073307 -3.0151732 -0.7905812 3.674787 -6.409563 -0.34720618 -1.408809 -3.6331723 -1.0907807 5.0537386 -2.9059541 -3.181017 3.8547413 -3.6411707 2.8045936 -11.572356 2.3305504 -3.748496 -0.19992483 -5.0898314 5.9618034 -0.30010897 1.4211019 -3.3176253 -3.0304396 1.8377298 -0.25014627 6.4602427 -0.6362114 -2.4960778 0.26102686 -2.3982766 -1.7998737 3.3928044 -1.6996084 2.1194556 3.1163726 0.95418495 -1.736061 -3.4749146 4.8536215 3.4333465 -0.96431464 -0.14393525 2.2617817 0.84228706 -2.7186797 3.8044534 -4.049185 -4.152072 -1.6526387 1.0703356 -3.283029 -1.2138951 -3.3858614 3.3718064 1.039562 1.5687687 -4.248129 5.2776556 -1.2680022 -3.2735367 -4.359342 -0.19077417 1.3386694 0.33553645 6.2418056 -1.4996058 -1.1147673 5.6862173 -3.3233173 -5.432398 -0.24698293 -2.7646391 -0.022203445 6.3320947 3.0206978 0.34490943 -0.3099122 4.283726 4.7131896 5.261564 2.421442 3.8451169 -1.0070432 1.1139568 -5.063609 2.8645933 -0.102666914 2.184292 3.045102

1-palmitoyl-2-oleoyl-3-stearoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as palmitoyl, oleoyl and stearoyl respectively. It derives from an octadecanoic acid, an oleic acid and a hexadecanoic acid.

7.312673 11.429235 5.5372396 -18.189991 4.0143476 -11.545298 -8.578483 14.578516 -13.701622 8.867294 14.974506 -18.788076 5.1666946 -9.891248 -5.266156 -10.818044 -1.8444204 16.394821 -22.167154 -3.2148294 -11.754887 -6.358553 2.9844682 -31.740387 -6.011737 17.819822 0.740771 21.695581 -15.706683 -13.785208 2.7995932 -13.252117 -3.8652704 13.755233 17.375452 13.742311 -12.724481 34.8686 -4.406999 18.487272 -5.9505787 -21.906809 -2.0542555 -7.922134 -25.252048 -0.95893854 -7.1666455 9.661195 -2.5766199 16.206188 18.735676 10.304937 14.53252 14.269959 11.831757 -18.777716 3.9715486 -4.505075 0.8808473 -7.020962 -5.491531 -27.171228 1.1909664 31.926699 15.354527 2.3259828 -1.30401 -4.1174064 11.875757 -4.8525963 -0.75181174 -4.7328424 -12.49142 15.650569 -5.979538 1.217922 -4.0437675 15.956175 4.281405 4.5413613 -17.119322 -3.887646 0.9734195 18.187334 5.9659414 -0.06956744 8.488797 9.288377 30.965778 -17.21982 7.662406 16.642483 15.36313 -2.6812139 1.4039748 -3.669773 6.0262184 -1.612097 15.546928 18.336754 13.502041 11.036779 -12.2932 -1.6173372 -24.871538 13.338824 5.3596277 1.250965 8.485328 23.724245 -10.356919 13.928326 -21.64578 -4.163528 1.7886344 0.3712831 -5.318578 10.205492 15.764399 22.63937 29.672564 8.242838 -14.72776 -2.6191356 11.024399 -38.860695 18.532232 27.929743 4.9389563 17.900013 29.474783 -18.496864 -9.790671 11.689169 18.485195 -5.7918816 10.9361515 8.991625 33.0722 0.659379 -17.649168 2.8325193 -0.37971556 11.234863 27.53662 -39.331104 -12.498143 27.167704 -21.119312 3.6470156 7.635725 0.52467036 -17.07504 6.8386574 -13.708192 9.709977 15.07996 27.146042 38.92196 -2.8800864 -27.719685 6.016701 -14.536579 -19.31414 19.445545 2.7785757 15.124422 25.116562 -13.627825 19.68135 12.301007 22.130394 -5.0607386 4.1756887 -6.581757 -1.7548236 34.69257 12.667763 -31.89756 -32.220726 4.074837 3.8333962 -12.130786 4.1608768 18.151752 12.0356455 -5.9825516 2.8643851 13.181319 22.732143 4.7899404 33.589485 -6.178799 -1.3772049 -0.9107121 2.0497608 4.4702926 18.855646 13.262127 5.3443737 -18.71118 -2.3047063 8.462236 9.31068 4.4779887 -19.26039 2.9286005 1.3202602 0.13634627 2.9758613 -12.960587 -2.288562 14.989237 -24.61846 1.3113942 -2.853549 -17.08913 -6.6312046 24.207388 -8.185482 -8.962195 17.205076 -15.524008 13.034845 -47.383045 7.476249 -13.108357 1.4748039 -17.397825 18.043486 2.8384283 5.759982 -14.293594 -14.701594 2.9716372 3.5074089 31.269861 0.04735552 -12.1615 1.6287415 -2.7254848 -6.9606533 9.075869 -6.4823956 6.937905 8.400333 7.1023464 -5.593432 -10.01054 20.759785 15.701294 -3.5116968 -4.276274 2.6164777 4.752514 -7.97602 16.380802 -19.246979 -17.13993 -11.237848 5.54505 -15.204395 -1.3661101 -12.236833 15.551949 -0.6790385 0.19268936 -16.620249 19.269619 -8.730751 -14.050855 -10.462722 5.044684 7.5471096 1.6883506 30.14328 -11.44464 -11.874159 19.560625 -10.766921 -14.03447 -1.7790631 -8.680571 -6.187209 21.898348 12.935051 5.6030016 -6.1136465 16.25072 14.809098 22.130417 7.2987046 16.30477 -0.28343394 11.201488 -17.844677 15.11201 -1.7824844 9.974017 13.771986

3,22-dioxochol-4-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,22-dioxochol-4-en-24-oic acid. It is a conjugate acid of a 3,22-dioxochol-4-en-24-oyl-CoA(4-).

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(S)-quizalofop is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is an enantiomer of a quizalofop-P.

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Pinoxaden acid is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an organic hydroxy compound and a member of benzenes.

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(Kdo)2-lipid A (E. coli) is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli).

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Orbiculin I is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and furoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound. It derives from a 3-furoic acid.

6.279361 11.986538 -2.6815968 -7.6261134 -6.041865 -14.3226385 -11.754726 6.088795 3.3649182 11.036623 10.4792 -4.100339 -1.4267842 7.5649576 6.8138366 -4.1727924 16.436937 -0.57448363 -20.634867 6.522372 -2.7675636 -18.124979 -9.141001 -2.9010506 -8.3953495 -3.1363945 0.523126 18.299166 -2.0341222 -14.122906 1.1001115 -1.8054963 -1.003572 8.433672 12.328022 1.1155878 3.2290418 11.575701 -2.57556 -2.266028 -5.8571057 12.723962 11.0016985 -11.378048 -0.8318872 -12.140864 4.0525165 -2.5113783 -2.9226236 12.172166 14.789964 -6.664017 11.991431 1.8323027 8.149245 4.299408 -10.868281 -2.0605285 -7.5169454 3.0838547 10.102651 -8.241585 -3.2313254 16.47248 -6.9417806 2.2284 8.323434 2.0074327 7.9249816 -0.50245994 -8.151488 4.2787437 -10.83103 5.99838 -0.55507934 -2.4500253 -17.12786 15.151657 5.582605 13.697287 -5.0204606 -5.840525 2.8311713 6.6741633 -1.8222142 -7.291718 4.0225353 -4.7453504 17.363773 -4.492799 -1.368257 -5.0692244 -1.938715 5.585912 -1.9217316 2.3941152 6.4160976 3.0624297 -4.7681675 -9.599634 -3.0911176 -14.1578665 -11.77137 -5.8080835 10.825186 6.8281083 -2.9562209 -21.694641 -0.13473484 6.400966 -7.477958 0.43925598 -3.1875083 -3.0816045 16.795557 -8.320966 2.7430677 2.6884613 6.049046 12.287085 4.3293867 -2.115811 -4.0328584 -3.882106 13.77466 -20.239332 16.832422 6.818602 -1.8140295 12.642868 5.8358874 4.799313 -13.779985 14.794818 15.750178 6.3878355 -1.0635933 -4.57203 7.81261 17.18895 -3.8045943 -2.685803 -3.6751428 2.6325197 13.63852 -14.064898 -4.5407925 8.777403 -15.175177 -1.0688591 6.0284753 -0.7803407 -15.735249 2.7460885 5.6086893 -1.2571607 10.123183 6.2897916 12.615455 -12.7497635 -12.082438 1.1411278 -3.4228253 -6.6904874 -2.9624815 -0.5629814 23.694113 11.894662 -21.415037 -5.4907312 5.8579984 8.869722 4.800579 5.408696 -4.008113 -6.73005 5.3102403 13.544805 -5.490495 0.14756706 2.8097486 0.02134272 -17.39397 -1.5616031 0.92250973 -0.2536625 -11.82439 3.8661187 1.2509987 1.6033987 11.28895 -0.84158957 1.5541103 -0.0081267655 2.8452973 -5.378582 16.314457 1.1573296 -1.2906514 4.7735367 -5.167482 -8.353306 3.8911645 16.619534 3.4865978 5.0038247 8.817948 3.1881356 9.198538 11.310568 -0.24041057 0.67020017 -3.336334 -12.621752 3.2333443 5.1232886 -1.686285 0.55546045 3.138725 -0.13881052 5.1294346 -9.974872 -10.635911 -0.0030070245 -5.5647855 -4.156523 2.289009 3.0797036 7.5407667 3.5400887 7.5029798 9.900644 4.421475 -2.6954296 -4.3462667 4.4996085 1.8142675 2.1382391 -5.751508 -10.213564 -1.2806723 1.1789325 -10.367709 4.673199 -4.368536 -7.683078 1.7151693 3.2039142 -8.566388 -5.114874 6.0253863 5.6558585 -2.869551 -4.5945897 -3.158644 9.005323 1.0829864 -7.766252 1.781617 -2.8258023 -7.5363717 -0.87067467 -2.4310591 1.689704 -9.357389 -4.9158735 -8.432598 1.4162575 3.352448 1.8015707 0.9704634 -6.5727425 2.004594 11.814824 15.822838 -5.753743 -1.632006 2.4435406 -1.7642558 1.8877013 -17.262508 -8.261585 -3.210541 11.123179 1.6801808 -10.743126 -2.3268495 -6.160771 12.837953 1.85163 5.647406 -0.033174634 20.839785 3.0649939 -1.8936126 -18.353203 4.2186093 -4.423292 1.7167022 14.434619

3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is a carbohydrate acid derivative and an amino disaccharide.

-3.5443583 5.6251316 -0.081210956 -3.0654438 -3.9985178 -20.60096 2.3612933 0.385651 10.431317 5.2462664 1.2633624 -2.3496625 -5.4851236 -0.51731217 3.0283976 -3.114331 4.9571514 -8.379104 -18.51703 9.27564 -4.684413 -15.863824 -9.843784 -6.443917 -6.2407646 -1.1273133 4.9177713 8.490718 -0.22798568 -6.5940347 1.6769727 -2.9325566 2.508264 10.062497 13.065244 3.3400917 -4.1385064 10.423446 5.714587 2.9792855 -7.04442 10.443297 -0.6541776 -2.0258257 -4.3192835 -2.7762454 -1.2987909 6.036778 -2.3265977 18.47466 9.296276 -3.3221245 8.850064 5.9640274 15.488267 0.5180652 -4.122006 8.53052 -3.7175825 -2.8452094 6.0888224 -5.960472 2.6149962 7.1892776 -11.772348 5.29408 8.695493 2.3074253 3.0698237 -2.7974212 2.4815218 5.7468615 -15.7438345 2.034162 -2.9247909 -8.032579 -21.523846 8.579924 2.9174132 6.416564 -13.920125 -8.944056 -6.033078 6.7714787 7.8760486 -7.0543547 3.438396 3.2560635 9.457546 -1.7197722 -3.6860933 0.8883604 -1.6546013 10.253885 -5.15571 -3.6208944 10.583871 0.024254188 -0.43750858 -6.3868623 9.563612 -4.1445084 -13.451217 -2.1110463 5.1488824 2.3831959 -6.6050396 -5.7703733 -0.260121 7.926994 -7.436688 3.1223714 -1.7325128 -0.417812 11.744377 -8.836263 -0.9719389 10.485186 9.245145 9.24461 5.1922226 2.5557752 -5.0209455 -6.3416667 8.422827 -17.64949 19.805943 10.424368 -10.490399 9.588121 2.7205021 5.883639 -16.620514 18.774004 19.927483 3.8375733 1.8572543 -1.5894713 21.54924 14.004274 -5.290885 -3.5295293 -0.44602072 6.4287014 20.555965 -15.917304 -5.721972 15.108801 -10.596018 0.320242 4.2513742 2.8776014 -9.93976 4.2237597 3.9110212 3.0267005 18.009241 8.693044 20.281553 -5.628647 -23.013084 0.9274097 -8.403184 -2.5484757 3.374312 -5.272216 26.489784 12.136111 -17.94681 -0.097309016 8.798147 13.011928 8.362801 3.8629577 -3.89622 -2.2910023 16.59699 18.14728 -6.292038 -4.9899354 -5.535813 0.7442517 -13.862301 1.5147095 0.7355706 -1.5600982 -3.9737644 -4.166587 3.958228 0.5489836 10.163557 6.0456614 6.759334 4.7590675 2.1244085 3.1213596 7.778278 2.1372738 2.229742 2.5696366 -4.805558 -2.787771 4.5639243 15.722501 1.804841 0.24214493 4.534455 3.1047587 2.3208861 8.049685 1.0993096 -4.0671434 -4.68804 -4.1384816 0.15701209 9.471971 -4.58706 -3.6468089 6.1626954 -0.4893343 -1.6748525 3.8968039 -7.380099 9.5071 -6.0069227 -5.8646193 -7.861763 8.13804 1.1383263 7.7164235 0.7315278 5.735434 -1.6512439 -1.5362988 0.090810485 5.3904924 7.140609 -2.094208 -13.858771 -6.2504835 -1.1939611 3.5193355 -1.056114 -2.4354897 4.098501 -2.43392 3.4147234 -4.349807 -5.5730953 -3.908354 5.8759446 3.3272007 -6.51272 5.3056736 2.0027025 6.8092985 1.5155796 -11.795777 -1.4002883 3.801704 -4.074747 -7.0578566 0.6891738 -3.0109305 -1.0962839 -1.5017385 3.751816 7.3497186 11.221834 -4.502658 0.34908265 -1.0484005 5.0793343 6.7204247 11.698069 7.513529 -4.9833746 -6.099742 5.264314 6.3594904 -6.231454 0.32827303 4.931038 1.8413529 7.4290934 -9.023566 -2.2655158 -2.2550642 10.235837 2.4249954 12.630435 -9.111797 16.138548 -4.0730133 0.92570376 -19.578583 -3.6648397 -5.273133 9.314542 4.4695807

2,4-dioxopentanedioic acid is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone.

-0.25646603 2.5564167 0.24024504 -1.0980678 -2.7620819 -5.053077 0.23942634 1.8062689 -1.3228905 2.2568135 -0.015034765 -2.9253597 0.86809736 -2.7397208 -0.72082937 -1.545717 1.4331431 0.24811739 -4.229776 2.2216918 -1.0137943 -5.03576 -0.94752914 -4.9649343 -1.4027332 1.0460985 2.3355448 2.697626 -1.717214 -4.241151 -2.3327603 -1.7988315 1.1446362 3.11334 0.9753503 3.7403643 -0.42831892 3.6549642 1.6439496 6.120791 -2.724946 2.0294554 0.47907487 0.0051243603 -3.374873 1.6786468 0.0039592367 0.6808899 -2.3103137 1.606288 3.9457328 1.3982445 0.43531743 2.56215 2.8204172 1.2101203 0.24816047 -0.39289093 1.0902538 -0.7069859 0.5227009 -2.4919 0.55079186 1.5066478 -3.951351 2.4359367 2.2292926 0.96521294 1.4326701 1.262454 3.3637412 3.4465168 -3.9012578 -0.2229676 -1.1945788 -2.4832811 -3.848567 -0.6700733 0.8227153 2.4704082 -2.732927 -4.2069197 -0.91924405 2.3270845 2.8446658 -2.6955857 -1.9314765 2.0115073 0.3623497 0.1355519 -0.16938269 0.40758944 1.216633 3.8794677 -1.0688385 0.4233948 2.107001 -3.2891178 -2.8873408 -1.6685071 2.0232577 -0.96698534 -3.1959805 -2.8170984 -1.4114351 -1.5340657 -2.897699 -0.27578387 0.043792814 3.0558615 0.73271686 -1.1548693 -3.630097 -0.29601702 1.0285949 -0.2609456 2.099752 3.5239465 0.6105206 2.554609 -0.10221949 -0.6165845 -1.3837864 -2.1897705 -0.60047406 -1.4318968 4.5408235 4.1089454 -1.3907505 1.4794564 2.5478547 0.7414394 -4.622462 2.57122 3.8318534 1.0347835 -0.3450788 0.13976362 7.269589 1.1274973 -0.35764506 -0.36986083 -1.7030009 3.5555444 4.8575306 -5.778683 -1.9300501 2.0710204 0.24489686 1.401626 0.39013302 -0.8547475 -2.9470077 -0.3767426 1.3302565 1.5913659 5.8862467 1.5976578 3.800952 -0.97787654 -6.032446 1.4780424 0.036498033 -2.4265897 -0.11758345 -3.677753 6.1077414 3.2232175 -3.7656546 0.4096686 -0.2816826 2.0534248 3.127002 0.4959558 0.33383077 0.081168845 5.094287 4.532258 -1.9093641 -3.6488736 3.1376734 -2.4540648 -4.985561 0.927423 1.4776399 0.8609258 -4.3373327 0.5049958 0.64819497 0.23202524 3.7457955 3.073188 3.3626664 -1.2127455 -1.8882992 1.216954 4.047275 1.7042751 0.8415112 -1.2998344 -5.370819 -0.8411418 0.24265915 3.133869 -1.6152308 -1.775771 3.1919043 0.6636086 2.9001114 2.8982213 1.6211257 0.9553612 1.5554258 -1.1469315 4.890148 -0.2769269 -3.967989 -2.5326047 4.070483 -0.043328073 -0.2719512 4.096336 -3.7545364 2.9314353 -4.834241 1.2576854 -1.0034488 3.6480913 -1.9191914 1.2202566 1.3923521 2.6229014 -3.5515988 -1.5614932 0.4277389 0.52538365 1.9302263 -1.5111582 -3.4436147 -1.5096729 0.74998724 1.2383741 -1.4349537 0.2517003 0.45179102 -4.737257 -0.6912609 0.1552787 -2.7552657 -0.6566182 4.4040112 1.3375702 -1.9277402 1.4186146 -1.1257524 -0.20908377 2.7313166 -1.4236298 0.7298678 -1.8709371 -0.07970968 -5.472264 -0.38007027 -1.9485841 -1.3899146 0.727916 2.2704413 -0.005131226 1.1162132 -2.8501487 -1.787694 2.0494678 2.4864156 3.6788225 1.9323652 -0.3131223 -2.5865972 -1.8285841 -2.2968245 -0.42789757 -2.5382915 1.2989594 2.1511672 -1.914886 0.09035204 -1.2280779 1.6795299 0.7744775 0.869861 -0.18605116 5.3510976 -1.7978749 1.2001992 -1.405648 -0.30753496 -2.2751985 1.6700641 -0.7431217 4.225107 2.6585622

Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp.

-4.4604206 14.598865 7.339658 -0.24147575 1.1325824 -38.408394 4.2236814 -2.3050299 24.07244 7.248896 -2.77073 -9.70521 -20.974428 18.077642 10.965792 -3.9607222 11.472169 -15.910719 -48.42909 21.79558 -11.530768 -28.506123 -20.17179 -7.99687 -18.869814 5.5069613 2.2053585 11.410339 4.1850405 -10.323467 4.571162 -2.30321 5.2438936 16.529587 35.22553 -2.0818472 -9.84687 18.955082 2.59174 -0.80634266 -22.82828 6.199891 -4.873802 1.5690202 -4.662462 -0.297105 -2.3810673 12.466823 -0.6428762 40.663834 12.550782 -6.0814123 19.096685 -0.44946444 29.427334 2.142429 -8.914106 18.352562 -7.7170296 -2.3301651 7.064654 -14.194198 0.20671773 11.192972 -10.570619 -1.6836705 6.8425307 9.742369 -2.3738065 -16.43499 0.48442158 8.423408 -18.006208 9.783531 1.6916901 -13.225237 -31.835623 22.879623 -2.1592455 5.171888 -16.981827 -12.692503 -9.008572 5.310339 9.486328 -3.1882792 17.502953 3.540687 13.375107 -7.5109177 -2.4298081 -1.8676776 -1.7270648 3.5264225 -2.7051604 -10.083956 14.90593 7.020308 2.2661924 -7.7393785 18.166317 -2.9804666 -25.29473 0.08523437 20.338251 9.844461 -0.673534 3.3324437 2.4674459 7.0440917 -13.868131 13.123299 10.024837 -4.66624 28.18395 -18.75983 -8.032439 8.938311 20.323551 14.178524 18.500504 6.708297 -22.08196 -7.1593933 10.549374 -38.431915 30.13505 13.7776165 -25.764418 14.223184 -1.5079696 5.901418 -21.90245 30.068707 41.5133 9.840145 11.031245 -6.943149 25.800228 26.517914 -16.89682 0.2387642 7.4897738 5.9995127 40.58431 -10.250879 -15.83554 29.385012 -24.810396 4.5915165 18.140633 8.177385 -17.381777 6.8301225 -1.7422583 11.708686 35.105827 17.55815 35.72139 -9.294502 -33.17132 3.8171172 -14.489706 0.17700227 10.496436 -3.880265 54.446976 13.993137 -19.204548 -1.5191069 15.931505 22.359144 13.698936 -4.2887726 -6.2395844 2.5670564 20.29 21.196045 -4.848508 -1.8638097 -22.48825 4.3903675 -19.129778 -0.90364665 1.1542051 -9.088446 6.82129 -15.924378 6.0891953 -2.8025942 11.2568035 10.585929 4.334624 13.81209 2.6697721 13.504635 2.533929 1.2690284 3.801122 4.1126437 4.0023932 -1.4434572 10.95076 25.815804 11.019358 -1.1188848 -6.819101 1.7227057 -0.72902393 15.739231 4.306472 -4.974698 -16.161358 -8.258875 -11.255828 15.293915 -1.8246138 1.9145532 7.6559114 -13.22663 -5.1684523 -5.2423286 1.5836961 17.599363 -6.9380507 -20.132341 -18.813787 4.1043444 11.113192 6.9452147 1.5390897 5.054615 7.433415 4.4965925 -6.215366 1.4741303 21.974245 -1.4258604 -26.15317 -12.047977 -8.503653 -4.208692 -2.8621876 -2.4832628 17.041737 5.948454 3.2826564 -13.836665 -3.8607254 -6.291681 6.2618227 6.012287 -13.837956 12.530902 14.487336 17.374727 -0.4392489 -28.370419 -12.927852 9.39824 -16.491398 -9.982623 4.7592278 -1.3526165 3.6510744 -7.389241 13.884044 8.610577 17.90503 -1.8766824 2.1197374 -0.08102822 0.72274894 0.40607223 29.21983 26.839008 -2.266442 -12.857762 13.016291 11.903874 1.9456803 -7.7261877 3.4235034 0.9740729 18.052925 -16.50501 -12.731703 -9.998522 23.73194 7.3445997 5.258882 -10.555411 32.807804 -2.9754114 7.5273466 -26.496542 -4.0191846 -8.68182 14.317001 6.2797766

Trans-3-hydroxy-L-proline zwitterion is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline.

2.6626482 1.9845834 0.7335296 -1.4659393 -2.6989915 -3.425313 -1.10034 -0.45404702 0.36398378 1.5597181 1.4152924 -0.7334948 -0.9580629 -0.2502528 -0.53737795 0.6523038 1.987972 -0.056707054 -0.58566564 2.8559906 -2.6721582 -2.1865056 -2.9093091 -2.5946758 -1.7436459 1.4455215 0.7456987 2.6206527 -0.11671051 -0.12361333 -0.33417505 -0.44772556 1.0779074 2.3569605 3.4371755 -0.3238045 -0.5266064 0.94445723 -0.06117791 1.9577956 -3.6907854 0.50604576 2.064278 1.1587131 1.413307 0.6020146 0.8616903 -0.9581854 -1.690009 1.0078048 2.6422448 -1.7584593 1.223163 1.0148787 1.9073842 1.8296545 0.5902102 1.7659487 -1.9385989 0.79481745 1.2840819 -0.7304622 -1.3386717 2.1770558 -0.662753 -0.57550395 0.2627126 1.0076399 0.4190237 -1.3177942 0.353974 2.572475 -2.5187404 -1.6099547 -0.30606952 -3.0945163 -2.596881 1.6192113 1.3167224 0.73313373 -1.393336 -3.3006647 -1.0360816 1.3085812 1.6022974 -2.3802195 0.28316823 0.82972866 1.8855165 -0.5313718 0.1740099 -0.26289394 -1.3411926 1.7171736 -1.8203496 1.1492286 0.3095895 -0.98650825 -0.84178483 -1.7650437 3.1807365 -3.3990808 -3.2753997 -0.89895 1.9154752 0.16680777 -2.3936706 -2.0211709 -1.3603522 2.646103 -0.94761735 0.34995925 1.3527786 0.51275563 3.688962 -3.5250034 0.19227105 0.12401453 2.3395474 1.05904 1.4284447 -0.99488544 -1.6953152 -1.7557986 1.8658782 -3.3286648 3.6035886 1.3041369 -1.7335544 0.80407715 0.28494626 0.56274617 -4.1049423 2.1703458 4.2721176 1.9300777 3.1503315 0.5774128 3.7322426 1.952819 -0.91049707 -0.8309458 0.656162 1.9787256 1.9492046 -1.7558043 -1.1029971 3.5912871 -0.36860722 1.3503761 -0.30883062 1.5907893 -1.7098832 -1.7544712 0.8171604 0.037486922 4.0744166 0.82712036 1.8777622 -1.208967 -4.682304 0.22442968 -2.2701101 -0.32506385 -1.624805 -3.0147982 4.9533925 1.3366399 -2.4370081 -0.3083524 -0.54440725 0.37157992 1.7339236 -0.04501231 -0.15948552 -0.39082608 0.53790605 3.6937306 0.14129077 1.0468266 0.214848 1.0077255 -2.9421096 0.08043572 0.48761246 -2.1861136 -0.0545979 -0.66540474 0.37780952 0.845047 3.0180357 2.4412138 1.4979609 0.21910587 -2.0416603 1.8919466 2.3514755 -0.06947634 0.4432023 0.48541194 0.14016676 -0.2616835 1.9776299 3.46782 0.076207966 0.4528877 1.2039323 1.2776097 -0.7319458 3.3736582 0.28805125 0.059000704 -0.86546713 -0.27931383 2.0681825 1.0181749 -1.2945372 -2.918526 -0.57202375 0.46509463 2.6341038 -1.4268323 -1.2848914 1.2871864 -1.085907 -2.46303 0.32633042 -0.39480162 -1.1369073 -0.16680028 -0.38831264 0.48900136 0.67347646 -0.13181113 0.9109405 0.9504098 1.4089197 0.17591518 -0.32815316 -0.16955526 0.4621719 -1.7911292 -2.221091 1.0249575 -0.2487722 -1.5439978 0.6892208 2.441411 -1.2884352 -0.9848347 2.3802714 1.5834447 -0.97421974 1.2188321 0.43940964 2.0776615 2.4589753 -3.8093812 0.8592601 -0.25875214 -2.1837769 -0.7731552 -0.45414394 -0.32391602 -2.6119556 -0.58625764 0.19672722 0.38099912 3.1164215 0.41397506 -0.2998169 0.94427985 1.5947784 2.347514 2.9825888 -0.63318235 0.8293862 -1.849865 -2.574077 -0.5384024 -1.6503273 -1.5999869 -1.1604158 -1.3069633 0.69083923 -3.3614008 -1.706353 -0.79273117 2.1446517 -0.16372332 2.8391452 -1.9918983 4.0528684 -0.3406111 -0.4413914 -4.3839054 -0.26240614 -1.7304311 2.7808967 1.557082

Methyl 4-acetoxy-3-methoxycinnamate is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.

-0.9405261 3.1401627 0.08165066 -3.0142155 -1.9406046 -7.320154 -5.1751456 -1.1910967 -1.8208426 2.4005837 9.134132 -5.7028613 3.1402643 6.1864305 3.9412816 -1.6966282 2.9212608 -0.4611675 -8.570796 5.3568287 -0.5388193 -2.6197083 1.1127967 -5.3908715 -2.8694725 -2.344747 1.1722687 8.724385 -1.5796518 -3.3591187 1.1987363 -2.1286204 1.134248 3.524028 2.9938433 3.357759 0.8357152 3.258274 2.556256 0.11866743 -0.017159045 4.5423837 -0.8430622 -5.2350225 1.7140611 -3.9860542 3.2570584 -3.2036119 1.1761672 2.5678542 6.0463786 -1.366168 0.91071004 2.877635 0.9509193 -0.072971195 -2.1804302 -1.6464984 -1.6276006 -1.5667268 -2.611438 0.006230898 -2.108115 4.1791363 -1.5972304 0.57005215 1.5746206 -1.0067283 2.5976639 0.034086928 2.2205126 1.5991607 -3.560632 1.6004041 -2.7165458 -1.907895 -8.532032 6.97552 4.9541035 6.654347 -1.8090783 -3.4757638 -1.2086298 1.7043693 1.9657764 -2.2674842 -4.1038194 -2.8219373 6.8785667 -1.9319351 -2.3748105 -2.3488147 1.994194 2.141047 1.1071097 -0.0343782 3.4866748 -0.95748067 -1.9243736 -1.1730802 1.6681169 -4.516357 -3.9351687 -2.459479 -0.45255232 2.9935837 -0.11486405 -7.5903063 2.0307972 2.6241922 -1.6464788 -2.5617497 -5.895326 -1.958704 4.8679013 -1.0336639 1.1901343 3.6839519 0.89616585 2.8711405 3.4417126 -1.2989261 0.40602452 -1.3516575 4.9420757 -8.512369 5.764954 4.485897 -2.4233117 2.826739 2.4249225 -0.36229828 -7.6663694 3.0070467 4.9366636 3.1269033 -0.7192189 -1.5627911 4.920568 5.982864 -2.3530447 -0.07612954 -2.7539234 1.1355839 6.9409575 -8.999087 -2.0978653 1.8543459 -2.804879 1.3575952 2.575038 -1.114552 -8.193087 2.7983398 0.6557969 2.0724769 1.8848563 0.7748572 4.8239737 -5.4533553 -6.1379437 0.85789055 -0.28068525 -2.860084 5.673026 -2.065752 6.4368286 7.157998 -5.150936 -0.711629 2.327864 5.113509 2.6344218 2.2878795 1.2467654 -1.4019653 4.991833 3.5976393 -4.0665016 -1.4090729 3.7657182 -0.9414934 -5.5660954 -1.4598894 1.7449222 -1.332505 -6.7319064 2.0555098 -0.83382857 0.9564318 2.9323967 0.37359405 3.143739 -1.1949216 -0.19541654 0.52990943 6.285706 -1.219187 1.5605037 0.8730489 0.13142239 -1.8384515 1.9997543 3.407877 0.078739986 -0.56330526 0.38044775 -0.199835 4.125754 2.2475321 -2.0432534 2.3034768 1.6149762 -2.523013 3.5427024 1.4118999 -1.4675511 1.033043 1.4499109 0.17103113 2.601082 -0.8568115 -6.3098226 0.98924094 -4.417893 1.0320873 3.1922133 1.1183814 -0.31952366 -0.5060242 3.5166123 7.7893624 -0.8116126 -3.556958 -1.2230953 0.8484807 -1.209211 -0.93767786 -3.2878482 -1.6240059 0.07586231 -0.02352631 -0.056900337 -1.0336914 -0.40090957 -0.64742804 0.62075347 0.5609476 -3.149279 1.1261792 0.30200922 3.2724164 2.2217999 -0.69181544 -2.1598556 -0.688292 1.0355453 -2.2112007 0.5183122 -3.337928 -0.46997198 -4.4476094 -3.7074542 0.51230705 -3.8479397 1.812903 -0.7208271 1.3007123 0.7909405 0.9091819 0.15519173 -4.074462 1.960285 6.1215906 3.8428664 -2.1019661 1.5739549 3.2740223 2.3085337 -0.15126781 -8.565845 -1.4189433 -4.928362 4.258641 3.2321053 -1.347217 5.173601 -1.0446551 3.4028165 0.55375975 2.7335508 1.4618169 4.7695107 -2.729217 1.4075271 -4.1581283 -0.6229495 -0.58619475 1.9129502 5.20413

(S)-1-pyrroline-5-carboxylate is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate.

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Tricosanoic acid is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.

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N-purin-6-oyl-epsilon-aminocaproic acid is a purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.

-1.023266 5.997836 -0.8961067 -4.292578 2.1184864 -5.7458315 -4.4357243 6.45961 -0.44438174 3.0080986 3.3295455 -6.731598 1.4880885 2.2887564 2.7014513 -2.3750482 0.60526127 1.4983493 -10.062432 3.1338074 -6.3136477 -3.0389714 -4.214192 -7.7891135 -3.2135983 2.3080878 0.95733124 5.1781306 -2.572394 -5.3879943 0.743258 -1.030919 2.6240506 4.996667 3.969107 4.198029 1.2294058 7.0522523 2.508565 2.9094956 -2.8726413 -1.4918293 -2.775711 -2.1622853 -6.521269 -1.0972664 2.1348119 0.09079874 -0.2955133 4.2219634 4.7271886 0.80249536 3.6563272 5.7166533 3.2629826 -4.050552 1.2647347 -2.9967246 -2.4900203 -3.5760849 -1.9715049 -3.482388 3.0239942 3.825404 -2.3583806 -0.14890204 0.14810774 1.278485 0.32802573 2.173887 0.06819275 1.380836 -5.41447 -0.3759591 -2.552008 0.93112636 -4.3323464 2.343404 3.3590064 5.0665884 -2.2146282 -3.51647 1.3347716 5.440323 0.021370538 0.27546564 1.8716116 0.94880295 4.5844216 -4.3749485 -2.3161154 -0.06714314 1.5342484 0.6168432 -0.26530412 -0.11062937 0.87128687 -1.9488795 -1.821695 0.40147138 0.40471548 0.3383295 -4.9851317 -1.8751777 1.1459348 -0.9445533 2.0235987 -0.54481214 0.3458711 5.7520533 -2.70434 -0.7615474 -4.9507103 -2.6265216 4.219504 -2.9974697 3.0978675 3.639679 4.209663 6.8968096 5.564381 -0.94937617 -7.726626 -0.7476657 5.344952 -4.757423 9.5659895 4.6228294 0.7334074 4.655183 7.125809 -0.5392322 -7.0032635 4.9587526 8.615855 0.40779614 -0.09771833 -3.5763686 10.764271 6.35475 -0.804636 -2.4449465 0.9555277 7.8239603 6.7651343 -9.135538 -2.981729 6.0542884 -9.397693 1.5086174 4.8680553 0.27067128 -9.300419 1.1900638 -2.1366262 -1.6829928 7.600055 4.38357 7.027186 -5.3467817 -4.8330503 0.8187774 -5.6459036 -4.007105 4.350467 -6.8919787 8.108098 4.233972 -2.4708874 0.66015685 -1.54987 -1.039595 4.975514 -2.4095237 2.075993 -1.5742136 3.9928877 1.3919847 -3.0270345 -3.9589176 5.0075126 -3.0137305 -1.3344233 0.054377347 7.95664 0.16321434 -3.6329858 1.7950372 0.021113083 1.2477846 9.969946 3.747268 -1.9295846 -2.2363355 -4.1306677 -0.47620353 0.024857372 -0.29728287 1.2573425 -2.7957325 -0.273731 -4.6096096 3.5820284 4.9111 -2.0160553 0.46546215 2.7701106 -0.7250799 5.6679344 4.2962704 -0.01773782 5.010999 4.949932 1.1748102 5.5308666 3.372006 -2.9944618 2.1300004 1.7605137 -0.66909814 0.40930554 -4.4253526 -6.0651574 1.8352355 -8.735453 0.27691078 2.003432 -1.5509863 -0.6370759 -1.809007 -3.3677943 3.7668757 -3.5943987 -4.056872 0.8712432 2.424034 4.026945 -0.086566836 1.2647691 0.74336195 2.3734663 -3.6311417 -3.0519247 -0.530293 2.8379834 -1.7597535 2.90598 -0.77790105 -2.5283437 1.132614 7.292635 1.3881097 2.0326955 0.6953157 -4.0254154 0.43823385 4.733837 -7.9072547 -0.6186752 -4.9230294 -1.0986615 -5.5328817 -2.6620054 1.7020807 -2.489285 0.45649236 0.41470838 0.6612733 3.1681216 -0.739715 -1.4456072 1.6496323 4.1454554 5.5456753 7.26836 -2.293674 0.7031618 -0.7347496 -0.7812918 -1.8696184 -3.453754 -1.5679837 -0.5084695 1.09239 4.375641 -3.3162215 1.1811838 -1.0302292 2.9698894 -3.638203 7.384344 -0.29341158 3.1554694 -2.204386 0.26195693 -5.016166 2.591225 1.5155106 3.0915685 2.77774

Malvalic acid is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid.

2.0218048 2.4318573 0.39414757 -5.010696 0.68368727 -1.8071706 -2.8007557 4.9300594 -3.4799707 2.6233218 1.9358159 -7.2134 1.4319686 0.9009296 -1.7677062 -3.985431 0.5383485 3.9251158 -5.1843467 -0.13700487 -3.7388842 -3.3520598 -1.7619008 -10.474283 -1.2796558 5.818903 0.68869585 6.3331304 -5.3016205 -4.691348 -0.2718218 -2.5039184 0.2515104 4.683496 3.636551 4.4488435 -3.0942845 9.839679 -1.4883747 6.1977396 -2.861677 -5.868149 1.6251739 -1.4506265 -6.9524665 -0.09815834 -0.16246997 0.414632 -0.8223004 3.3090267 4.956651 2.5166745 3.308668 5.6096077 1.8849481 -3.7341418 1.5675117 -2.35166 1.3020854 -1.5871305 -1.3406198 -8.6912775 -0.3933126 9.581724 4.3813343 0.98877376 -1.1861529 -0.681982 2.1833262 -0.5935527 1.0040838 -1.4548198 -3.5729947 2.3640163 -1.3668483 -1.1994226 -1.4310824 4.8757167 2.5033681 2.201116 -4.279182 -3.024853 1.4183247 5.139694 1.3097131 0.11911023 2.2761014 2.5811644 8.762457 -5.102645 0.4162501 5.593826 4.1597342 -0.7672677 -0.36480606 -0.37191153 1.20012 -0.7699755 2.9685094 5.167683 3.934575 1.0380135 -4.906437 -0.8185078 -5.907809 3.987521 1.6084541 -0.038790666 1.7510586 6.2806826 -2.311931 4.602786 -6.8247294 -2.2574348 1.1808274 -1.6905752 1.2136921 2.3081908 4.7020493 7.9323473 7.3065157 2.6197119 -5.829963 -1.590664 3.0485494 -10.0808 5.5971794 6.462742 1.0588776 4.3018336 8.820654 -4.1192074 -4.203756 2.2725227 7.462365 -0.4437605 3.2795904 3.1325612 11.739679 1.5076838 -5.6988416 1.5457566 0.22661997 3.7241867 6.978391 -10.83008 -4.720586 7.433927 -6.056602 2.2483826 2.6087613 -0.91467357 -7.0650334 1.5758744 -4.0330744 2.2337084 5.274942 7.906603 10.12694 -1.3323601 -8.279063 2.8222954 -4.5764713 -5.876257 4.364531 -0.65424263 5.3067575 6.253389 -2.7136 5.5567775 3.1307518 4.9315853 0.96472454 1.0031345 -2.5120742 -0.3834334 9.794456 4.429705 -8.316675 -7.3936834 2.5359368 0.2732228 -4.6049347 -0.17870012 5.804622 2.299642 -2.454354 1.4259812 3.248455 5.960877 4.1119747 8.911165 -1.5824661 -1.1865069 -1.5621885 1.3626518 0.1498739 5.243303 5.1561804 0.33943704 -6.0605197 -1.8553698 1.9028375 3.5626986 -0.5045949 -4.7280946 1.3232925 -0.44698542 0.8446473 0.98271334 -1.8284765 0.60770404 4.6511865 -5.889855 1.6948782 -1.0803876 -5.7680054 -2.368991 6.051054 -2.2698174 -2.069759 3.2949088 -4.8661985 4.3719325 -13.2896595 0.74204975 -1.56075 -0.36997354 -4.8658037 2.7039776 0.6265235 1.0884119 -3.1246574 -4.709396 0.64218 1.2896584 8.332861 0.9312827 -1.6348636 1.6108131 -0.53865385 -3.9808679 0.041953653 -0.87230957 2.5266345 -0.17294408 4.0635614 -0.94085014 -2.7683036 3.1763158 5.478487 -0.021571383 -1.4785472 1.1900973 0.5127504 -1.8314471 6.2610188 -6.0444593 -4.58142 -5.2391953 0.9695586 -5.0609655 -2.0967803 -2.2084324 1.6627377 0.8153665 0.9213584 -5.146973 5.6117086 -1.0991843 -4.3357387 -1.5493011 3.0914314 4.583043 0.8086734 5.587717 -3.4401126 -2.5529177 2.14546 -4.322697 -5.5465183 -1.7865338 -2.1138813 -2.8420928 6.002874 1.0709916 1.6017629 -0.80316156 5.7008686 3.058591 6.4735518 1.9278864 5.1540728 0.45693728 2.7347052 -6.321617 4.344617 -1.0879858 3.6834338 5.660657

1-deoxypentalenate is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid.

3.6140518 2.3766894 -0.09702985 -2.7153971 -3.5528786 -2.2484658 -2.758284 -0.6715086 2.2641845 3.8245091 3.3590171 -1.9706666 -1.6889832 5.9052134 1.4942826 -0.49270055 7.2035704 -0.9591184 -4.4361835 4.007033 -2.4272594 -9.124614 -5.98771 -0.28312907 -4.0835085 1.0936122 -0.05712048 7.2154117 0.09113227 -5.3458943 1.3248057 -1.4354225 -1.8989431 3.8213754 7.1345077 0.1134989 -0.97465134 4.159886 -2.4920952 1.4951072 -4.570338 3.0506785 9.078371 -1.235532 -0.18164715 -1.4345114 1.0197358 -1.2523233 -2.9636638 1.8646443 6.947072 -3.982863 3.587426 1.1984649 2.1399374 5.338928 -0.6242446 3.8836694 -1.5939558 0.7004201 4.8341365 -4.5450735 -2.963805 8.288725 -3.0385633 -0.83927673 2.0606906 3.2793555 0.48916245 -1.8665577 -3.3999934 0.85440266 -5.624365 -2.65125 0.8180892 -2.9818535 -1.9842601 5.437184 2.5220084 4.705361 -3.3042562 -1.4917359 0.44765848 5.113345 2.1813552 -3.9484518 1.5970201 -2.9768856 5.929555 -1.6716757 1.6119242 0.5108761 -2.7513156 1.7374218 -2.579987 3.442099 0.47369426 2.0829158 -4.355633 -2.4875758 2.471756 -6.7899647 -4.1617618 0.18811646 4.131043 2.2357233 -3.4413903 -6.754059 -3.066311 5.068222 -3.5250084 2.7728367 1.0846983 -0.30024034 5.721619 -2.8824167 1.2282518 -1.2818043 5.0391345 4.0880227 2.3753717 0.42604756 -2.0806203 -1.1195219 6.0249715 -7.4827657 6.6515718 2.0932684 -1.1591109 3.8738086 1.944189 2.038967 -7.09174 2.8565645 6.7692924 3.2573533 2.285164 0.5144211 6.572185 5.1476564 -2.0677357 -0.21426553 -1.002184 1.3341244 1.5387006 -3.6379602 -3.6151524 3.8766246 -2.0469937 -0.7523731 -2.8849297 0.013488226 -4.327127 1.0150622 3.5012565 -1.6931952 3.4268637 1.8266051 3.4526944 -2.5758142 -4.0893474 1.1228824 -2.247869 -0.5615531 -4.8770447 -2.1180665 6.889733 1.6640843 -5.750531 -1.8836532 1.3900267 3.2172084 1.203572 0.8254963 -2.0907264 -1.8255458 -0.6811236 4.751233 0.04125172 0.50243574 -0.90447915 2.4260035 -4.2930675 -0.42485732 1.2348658 -2.2081184 -5.68772 2.6648798 1.7772598 1.8102759 5.4447165 2.7199879 1.5513572 -2.5398984 1.6966423 -0.8760665 3.864904 -0.64444906 1.7238903 1.7154266 0.5071832 0.766377 2.079987 6.357214 1.4257774 2.0320857 4.971612 -0.19943747 2.681064 4.8156633 0.6972229 -0.5097671 -2.6607287 -3.1847963 2.2719846 1.1217439 -1.5254841 -2.354258 0.27131292 1.052509 3.2170453 -3.0213559 -2.554973 0.32864457 -1.4377021 -5.16286 -1.0780312 1.1304977 -0.24878296 2.5644019 -0.23716486 1.5617532 1.9964366 -2.6518352 2.1390903 1.2999592 1.0999801 -0.4780239 -1.519021 -5.029785 -1.9231561 -0.523331 -3.6543212 1.4180797 -2.5606701 -3.0527277 0.17633705 3.9739146 -2.9095325 -4.6279416 2.0964556 0.85126543 -1.4759595 1.3481011 0.7107127 4.8771524 3.5147712 -2.9617715 2.0680633 -0.69346434 -4.855866 -0.004665494 -3.7494242 -1.3678095 -2.9631577 -3.0928643 0.4288876 0.394718 3.930734 -1.4873857 0.52145076 -0.4321283 -0.4779463 6.5729685 3.351857 -2.254433 0.014569879 1.6182816 -2.5194397 -2.7416012 -6.3911276 -1.744589 -0.3897211 1.4955647 0.38562214 -4.1159387 -5.469649 -0.2156682 4.180216 1.6776927 4.5115933 -1.6127019 8.656704 1.857686 -2.5084858 -8.864213 1.2661355 -2.9584472 1.161259 5.6417637

Lipid X is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a lipid X(2-).

2.8239887 11.591477 3.4111469 -9.135152 3.9784071 -17.191862 -1.2219118 9.684947 -2.1503327 7.2230487 7.2676573 -14.838981 -3.553938 -1.8470263 -0.7004155 -5.9177704 0.53838116 2.4041524 -23.319 7.54167 -12.937914 -15.119179 -5.6714406 -18.597725 -8.25946 8.9269495 3.2156253 13.556428 -7.8235974 -10.108929 2.4837961 -7.3927617 -1.6386945 12.5451765 16.373354 8.459764 -7.57369 22.712751 -3.1886024 9.208446 -9.668965 -6.6555786 -2.4671652 -2.6681993 -16.769115 -0.56345224 -2.794268 7.043555 -1.0297947 18.380615 13.770416 4.1395116 11.635992 7.5537663 13.526689 -9.414356 2.2334623 3.2702684 -2.6387866 -7.1688576 0.9250747 -18.903849 6.6695786 20.44257 4.804773 2.1302884 2.1804042 -1.3486714 4.795329 -3.4365385 -0.44233835 1.5292529 -14.118678 11.354538 -3.0544486 -0.6458815 -10.373401 12.929059 1.440566 4.5928655 -14.605412 -6.216524 -1.833971 9.731416 5.151007 -4.614409 11.080835 5.809669 21.185501 -7.9648266 1.9360803 7.791893 5.962482 0.957739 -0.710329 -1.2427443 7.427403 -0.7667815 7.147691 6.658907 12.66394 7.3354425 -14.437633 -3.9463692 -6.805993 6.3357573 -0.5273331 3.1205633 4.241697 16.159454 -12.115756 6.4406934 -9.643178 -1.4639748 8.858873 -5.3350725 -3.7654157 8.326911 12.403184 14.223186 18.118021 6.442217 -17.714495 -2.6230896 7.2947707 -23.76276 18.369886 18.855745 -5.1803837 12.046017 16.790543 -4.429478 -13.031263 15.331917 19.643827 -3.5928352 8.072389 2.0784836 25.97548 4.9979796 -11.818387 0.4218559 -0.2524717 9.594332 25.520636 -23.566456 -7.9841385 21.667742 -15.970752 4.6107345 9.481434 1.4695644 -15.873656 5.3623285 -6.7766104 7.7868657 18.740194 19.767122 27.959143 -3.5775683 -21.014954 3.2006197 -13.844263 -10.179848 11.773348 -2.1784513 23.469242 13.816069 -12.836275 8.304509 8.844014 19.09065 3.7588222 0.3430274 -5.5135226 -0.89492524 25.32943 13.945538 -15.640674 -18.969124 -2.023677 1.7927235 -11.934593 2.3193288 11.514537 4.565812 -2.121382 -2.0773034 9.842287 11.228011 7.6097426 20.468813 -1.7424302 1.6545253 -0.9765941 5.5738316 4.1212926 8.457096 4.518388 2.435209 -10.087035 -4.1439185 9.060819 11.573141 6.21893 -8.578783 0.8188937 1.4269379 2.8569913 8.575396 -1.7964077 -2.5512812 3.1830478 -11.167584 -3.0265577 2.7568989 -11.607317 -1.7768484 14.354232 -7.731483 -7.0182123 7.3780637 -6.016827 11.6332035 -25.643585 -2.634214 -11.649397 4.3966627 -7.3345475 11.25576 0.6714085 5.248512 -6.801616 -6.0341115 1.3201181 0.67451966 19.838617 -0.99716514 -12.4959955 -2.5193973 -1.7243845 -2.958199 4.9690747 -5.553245 12.177555 4.3919415 1.050168 -7.154415 -6.692143 6.6645346 10.785613 1.6942626 -4.522716 5.3290973 2.2431123 0.1556414 8.3973 -16.155676 -10.174524 -1.6657434 -0.393809 -10.87089 1.0827535 -7.1612873 10.095779 -1.4355993 4.5838194 -6.430731 14.832984 -6.3710785 -3.9161804 -4.1991334 2.41444 0.6201939 11.0143 18.579966 -7.838676 -12.158058 11.523519 -2.4335253 -6.296192 -3.1769187 -3.2109468 -1.2081525 15.403536 -0.7789017 1.4311115 -3.3819795 11.811468 4.8623734 13.278046 -1.8344979 16.136654 -3.8469164 4.6497674 -20.047934 3.7865298 -0.52341336 9.530699 10.494914

(7alpha,22R)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid.

5.0380807 6.1072645 -2.6244657 -3.4201987 -5.139976 -9.850548 -6.214718 -0.58070874 1.647673 9.100725 5.310276 -10.185015 -2.7134342 12.024711 2.3332672 1.1725317 7.6006846 -4.7719393 -11.139346 7.557243 -10.529495 -9.946742 -9.355957 -3.3909528 -9.954266 3.8477035 1.8079526 16.506136 -1.4266843 -7.8654246 2.4782434 0.967953 -3.4259129 7.4151835 13.7102995 1.3477435 -2.7982917 4.946918 -8.240354 2.1898596 -6.257082 0.48540986 9.683682 -1.3253605 -3.0401053 -3.7755392 3.7942977 -0.9454359 -1.9562782 8.869291 7.3229594 -3.650554 7.0353684 -1.3673362 4.254078 5.3837767 2.391851 6.624299 -2.143083 -1.3936362 5.62744 -11.402936 -1.0353941 12.432141 -4.2860756 -1.9090278 3.9797804 6.4913063 0.49430275 -5.0223737 -4.527553 4.9330883 -8.1747465 -0.7906474 3.111985 -6.8995585 -4.4682126 10.711926 4.820341 6.0978317 -4.1437173 -1.0096344 -1.4721563 9.15851 3.7900407 -9.571957 7.4519534 -3.554803 15.732028 -5.6640224 3.4488106 -2.912889 -3.1416054 1.883624 -1.939188 7.353305 -2.1497097 3.2014697 -5.31465 -0.9906552 2.0954528 -8.285827 -9.942947 0.7353039 6.6983843 2.8429961 -9.098987 -4.5741878 -6.8238015 7.5730844 -9.29169 0.97646916 2.7832317 -0.84408 7.364521 -7.3953524 -0.87677264 1.8628083 7.0114017 9.729672 5.247696 4.935049 -5.1619925 -1.6233356 6.6602345 -11.855877 11.963375 8.381282 -7.0620775 7.347988 7.7060103 2.617615 -11.089996 2.729856 9.845731 1.2537606 4.652127 4.326266 11.9597025 6.923616 -8.6763115 0.8156953 0.64515054 5.609307 3.4295316 -8.088843 -6.256927 5.7109423 -5.5611076 0.93457127 -2.7995696 -3.8572156 -9.904314 4.828853 5.5232077 -3.3608391 7.182173 5.658375 8.521801 -3.890315 -8.227675 2.569862 -6.932762 -5.7473445 -10.674166 -2.202423 10.885274 1.6269807 -5.568536 -2.0507963 -1.2603785 7.5896554 1.4910209 2.536107 -4.077357 -4.126994 2.231163 12.3794 -5.5481205 -1.9720303 -2.4817119 6.450803 -8.563396 0.1961799 6.6314673 -0.01968655 -1.4073566 0.3150743 4.399699 6.6837816 7.8937926 8.911891 4.418111 -6.770845 3.3559928 2.338668 7.087491 1.4506748 3.2464712 4.2332206 4.780369 0.8826836 7.3191004 7.987336 5.704895 5.1285133 3.0280128 -1.2626362 2.8586574 5.4645414 1.8976903 -3.1817663 -6.4178777 -5.3780484 -0.8671731 4.565675 0.57985634 -3.1841128 0.38262355 -2.0012426 3.2530098 -7.081778 -3.6221414 2.0302844 -2.4236176 -7.8469644 -6.1686544 2.3377273 -2.6320627 8.04031 1.2296952 0.35889557 4.088091 -1.0523231 4.418991 0.88767076 5.4336123 1.0597718 -2.0465205 -9.157743 -8.357598 -1.2230556 -2.6621423 1.8723085 -1.5398586 1.2769203 -2.232975 3.8096263 -3.3468378 -5.827251 4.5139756 2.2261956 -2.9395154 5.969532 0.6286373 6.345582 5.8790064 -4.466333 -0.40058404 5.672672 -5.6561623 2.1542132 -4.895767 0.2904089 -4.6073713 -2.2989218 2.781711 -2.62315 6.3126945 -1.2372997 -0.84039557 -3.8960445 -6.736989 5.838253 10.405981 0.44764343 -0.6368649 -1.8730173 -0.39132077 -6.7136025 -9.955318 -1.8166125 1.5658027 2.401843 4.536375 -7.892495 -13.049755 -1.6246457 11.4269 5.6036196 2.9588735 -1.1791611 14.835335 -3.8561563 -5.3699446 -14.739933 0.074594736 -3.3657093 1.8737504 5.68688

Fluoroacetic acid is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate.

-0.25294057 1.0228086 -0.5246097 -0.41694042 -0.37371635 -1.3167207 -0.5557418 0.49324393 -0.55137014 0.7002423 0.32739353 -1.2594678 -0.40160656 0.38367411 -0.647956 -0.4210328 1.1871724 -0.5059779 -1.8346378 1.7304062 -1.6560311 -1.0369723 -0.0019570738 -1.7175183 -0.8568544 0.41327283 0.52485174 0.92225695 -0.29704714 -1.2127993 -1.0398623 -0.08725384 0.7691512 2.1500359 0.11150816 1.2980587 0.77363926 1.6444083 -0.23785295 1.5466614 -1.4057177 0.5241589 0.22865593 -0.15723313 -1.8600715 0.28486902 0.3658589 -0.31703857 -0.15259019 0.2713009 0.9653576 1.1098986 0.5205961 1.001945 0.25813648 0.5751214 0.7820837 -0.48022217 0.01456508 -0.9839536 0.592708 -1.0779347 0.781741 1.1177304 -0.72536474 0.34712404 0.71649927 0.3166765 0.8264578 0.3592037 0.35102642 1.3599914 -0.9100829 0.10985615 -0.631041 -1.2646395 -0.19694543 0.376091 0.76971686 0.38622364 -0.14041671 -1.1299006 -0.44256777 0.74513304 0.9321614 -1.411993 -0.5044944 1.3785628 1.5513127 -0.18022075 -1.089828 -0.5142693 0.6289423 0.9143717 -0.27760944 0.3530205 0.47968096 -0.9384851 -0.6122824 0.2509284 0.91186607 -0.23630963 -0.59596765 -0.88347 -1.1094133 0.35297602 -1.0947397 0.77378374 -0.40480408 1.3601245 -0.6983535 -0.06666002 -0.680076 -0.4643102 -0.5999619 -0.74386907 -0.13119936 1.1784451 -0.15063529 0.73291284 0.6811606 -0.21807733 -1.3734797 -0.6501937 -0.18475959 -0.75613195 1.56585 1.5117913 -0.52357507 0.33301723 1.5696498 -0.15151268 -1.641856 0.6979468 1.5403118 0.5762024 0.025213763 0.21925789 2.4489431 -0.10024921 -0.4441281 0.45291167 0.1734341 1.6765862 2.0015814 -2.9414563 -1.2447094 1.2179478 -0.5702572 0.5871577 0.17341743 -1.191075 -0.93773425 0.7164589 -0.30961668 0.26329958 2.0580912 1.6044873 1.3515476 -0.30250558 -1.9499402 0.033033278 -0.34229472 -0.6355012 -0.66268665 -1.5111938 2.7868772 0.46413028 -1.2872974 0.46454713 -0.13928154 0.32917628 1.8427356 0.55136263 0.55081445 -0.7238508 2.7051284 1.1947683 -0.90471923 -0.7777418 1.5577961 -0.3003349 -1.4160126 0.33845612 1.8100898 0.9649739 -1.8759615 0.27623853 0.991729 1.114738 2.5330791 1.5181448 0.37436128 -1.4285516 -0.25099567 0.0232725 1.6551327 0.7515819 0.18061987 0.16416755 -1.3991771 0.23133123 0.019655436 1.2702177 -0.7480222 -0.33265775 0.31274292 0.21450862 1.0308431 0.9759941 0.13133329 0.81573987 0.45800316 -0.37859976 2.2245588 0.058097094 -2.1295247 -0.46133062 0.37598127 -0.21546978 -0.12885827 0.7305517 -1.4763844 0.67768407 -2.1075542 -0.30582926 -0.5227677 1.6247256 -0.6634185 0.5914802 0.8949376 1.5600816 -0.8504425 -0.91984683 0.16163953 0.8598522 0.78126216 0.6601198 -1.0692252 -0.4073143 0.18233562 0.1160932 -0.79381037 1.1894078 0.4640686 -1.3858469 0.6447231 0.45420986 -1.9376249 -0.7194829 1.7285081 0.6542768 -0.09538931 0.21792825 -0.9213554 -0.36137846 1.7073842 -0.9055105 0.2533807 -0.7729068 0.00044870377 -1.1632938 -0.35067078 -0.22086808 -0.6228106 -0.33605823 0.9773202 -0.8492794 0.68403935 -1.1170644 -0.090975255 0.5750987 1.2981842 0.9743502 1.8532119 0.049224515 -0.9980226 -0.7805948 -1.0321567 -0.7987361 -1.6806514 0.54094845 0.20724301 -0.026562318 0.7442663 -0.33007094 -0.16291396 -0.07741128 0.57560194 0.23004515 2.3895311 -0.78460324 1.4169576 -0.8010045 -0.17484355 -1.9586276 0.16576862 0.64257044 1.8207989 1.4253488

15-oxolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 15-oxolipoxin A4.

7.0422387 8.828301 2.4237242 -8.159764 -3.161606 -8.842553 -7.092423 5.486156 -9.127102 6.5405316 12.02648 -7.826737 4.9820266 1.698967 1.0397035 -7.503803 4.65708 3.230415 -14.614222 4.1537366 -5.475825 -7.966746 -2.959105 -10.0447445 -6.344028 4.203771 7.9991703 10.870842 -6.063549 -9.299052 -1.8231604 -5.0470824 -3.1490698 6.3396397 12.45159 7.1583304 0.5983919 5.931584 0.5354154 6.121877 -0.35400417 -4.858612 0.37892738 -0.893879 -6.907771 5.3685923 -1.7364285 1.3498797 -3.5653749 1.1160308 7.8799243 5.090393 3.2301788 5.7912283 0.93163383 -2.851638 -0.945014 0.5827568 1.9815216 -4.412044 0.8438222 -6.4989343 0.052845433 8.05576 1.7773782 1.3148208 3.9734685 -0.3246609 5.103274 -6.9607954 7.2214613 1.0848433 -7.7986503 0.56711876 -4.5061517 0.54372776 -6.9224544 5.698336 2.1800444 5.96784 -5.196839 -1.5867274 0.29770505 9.26382 2.1967132 -2.8273904 -3.8485293 0.5622405 9.047732 -2.5639875 3.2374268 3.2685046 4.90059 0.3255338 -1.2025437 2.8264165 -0.7201932 -0.52840114 -2.359631 2.7352839 5.2618475 0.23304458 -6.0081286 -3.7853746 -4.849008 4.874015 -2.8425903 1.499458 3.1591542 4.434163 -4.239935 -1.1100198 -10.659507 -4.773892 0.4943569 -0.8309871 -5.820701 7.0477505 5.390855 9.754692 11.600997 -1.1626545 2.057386 1.0551051 5.5489125 -13.489076 8.864239 9.880082 -2.7175167 5.5006156 8.589183 -3.355918 -5.8733077 4.0137854 7.576473 -5.4107327 1.165767 -0.40150952 14.022734 3.150258 -1.9393207 0.7673584 2.9112937 6.157507 8.82205 -15.007198 -4.3714256 6.86838 -4.359583 -1.6128598 -1.9630487 -1.058531 -9.048638 3.065945 1.9756153 -2.8360367 0.7551069 8.390427 12.698735 -1.3911712 -11.378573 7.386442 0.73711723 -6.110864 8.414612 -0.986724 4.875695 9.731655 -3.5686188 4.725586 -1.0777919 12.271562 -1.6036493 3.0675166 -4.3395953 3.1047788 12.727087 5.316576 -5.345547 -7.9924912 4.546541 0.17896785 -10.0341215 0.024334967 5.0709825 2.9976468 -6.2253375 0.0015883185 1.2666037 6.311959 4.8929925 12.191756 1.672757 -3.7509112 3.3703415 5.415224 7.643051 2.6096766 5.1485023 1.142092 0.5636623 2.2076113 1.8867549 1.095957 1.6562583 -4.733511 1.5441138 -4.0541677 5.2692676 -1.5358307 -0.42128515 2.2319076 6.45913 -5.5004807 4.634182 -3.1426513 -1.5596544 -6.1573915 6.162802 -2.4225855 -1.6329877 8.596305 -5.3677945 3.743318 -12.69574 4.050212 -5.583455 1.0523646 -4.0303626 5.828548 2.376365 3.2524397 -0.71640193 -3.8880668 3.6516764 -4.2174425 4.328975 -5.0310507 -5.478994 -7.9377027 -3.2965207 -1.975386 0.9876985 -5.291459 2.6038702 5.7003446 -3.3830218 0.62790126 -4.0684834 6.7353683 7.298097 2.796537 0.43826228 2.8082156 0.8445807 -5.141731 8.861293 -0.8923645 -7.2112846 -5.4604425 5.373414 -7.488268 -2.402958 -3.7108822 1.2742811 5.0823426 8.628597 -2.0802813 7.867757 -3.1881573 -3.0636153 -3.0493677 2.0079553 3.0838447 0.9596356 9.925449 -0.20190491 2.5189016 3.9921563 -2.9187815 -8.496187 6.710341 -3.8933709 1.8806362 7.9069705 4.5514565 0.86036426 -0.6871891 7.674311 6.3116837 7.970296 3.6281478 3.743843 -2.1705375 -0.37363377 -3.7611022 -0.48818243 3.0263643 5.4947076 4.0804625

1-oleoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.

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9-hydroperoxy-10E-octadecenoic acid is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate.

2.23787 4.4535356 0.74130434 -5.8468256 0.3435386 -6.2916384 -1.8927503 4.15923 -5.158796 4.0273705 5.501979 -8.086864 1.7670045 0.3311315 -0.02938106 -3.7833903 0.6781933 4.186608 -9.022218 1.7783282 -4.799321 -3.4423552 -0.7416023 -11.195335 -2.9470167 7.1352386 1.7741728 10.172116 -5.8913403 -5.2120733 -1.0797122 -4.3231916 -0.7910596 6.3074875 7.1201134 6.2480907 -3.5168626 10.712147 -1.8688759 6.7252793 -1.5915022 -6.9750586 -0.18854746 -1.5837764 -9.365426 0.23962429 -1.8901937 2.142028 -1.325026 4.9797077 5.574328 3.4322104 5.046394 5.478694 3.5876734 -5.070491 0.52398956 -0.34740704 1.1602147 -3.6925528 -0.7600571 -9.684598 0.6233598 10.711008 3.7993586 -0.5240413 0.13962886 -0.21906763 3.8537385 -4.233677 2.1321445 -0.20007776 -5.0086703 4.538739 -1.4759959 0.4095754 -3.3376603 5.9276958 1.3781856 2.041492 -5.518234 -2.407062 0.7196652 7.1251507 1.931915 -1.4811256 0.792854 2.3658564 9.409994 -5.1083865 2.154315 4.6909814 5.6143966 -1.0298954 0.18639003 -0.35892653 0.5252535 -0.5478761 3.2566102 4.485328 4.053634 3.0017614 -5.203903 -1.9575075 -6.5915484 5.2286787 -0.8544402 1.0054227 3.4365523 8.608917 -5.713312 3.0985763 -8.604563 -2.3443568 -0.117259175 0.04831714 -2.3355286 3.7106533 4.8665857 8.803175 10.560424 3.1639392 -4.0915723 -0.1259991 4.229276 -13.874833 6.768873 9.877931 -1.9672631 5.555331 9.496047 -5.875315 -3.4148011 2.406861 6.1093163 -3.6134722 2.8272297 2.9011211 12.431691 0.39470005 -5.779362 1.3194644 2.140572 5.4727807 9.308936 -13.069203 -4.8027925 8.045176 -6.4960227 1.2058692 1.5408976 -1.0079308 -7.464579 2.6334498 -3.532817 3.3040795 3.942267 9.411299 12.949735 -0.85596025 -9.6962385 3.5216315 -3.4887702 -6.328933 5.693034 0.26181203 5.564338 7.9486704 -4.278539 5.7254376 2.6313555 8.120047 -1.4698622 1.6239774 -2.450043 0.19566399 13.126033 5.010067 -9.623938 -9.868357 1.9362049 0.91740245 -5.956236 0.9260205 6.9670467 4.7173634 -3.8372483 -0.5956428 5.27113 7.8427095 3.648713 11.159275 -0.9515789 -2.2211635 -0.30083582 3.4889867 3.526752 5.373213 5.4935327 0.5323252 -5.055808 0.21665838 3.1742065 2.7951677 2.8501196 -5.8581157 0.7852905 -1.4527278 1.775502 -0.1151718 -2.954061 0.6427674 3.8598647 -9.1366005 1.9104289 -1.9460758 -5.103167 -3.285233 7.45458 -3.3871136 -2.8839583 5.9125586 -4.21932 5.216656 -15.193982 1.831749 -5.6557403 1.9667647 -5.489584 6.5241103 2.1082063 1.6181766 -3.7297747 -4.5791354 1.7548668 -0.27713767 9.834918 -1.1324625 -5.808045 -2.1648123 -1.3825432 -2.1871676 1.8734567 -2.2835295 2.2403388 2.6067045 0.7608293 -2.7698703 -4.2594137 6.135769 6.788561 0.15375672 -2.062116 2.477824 2.0017552 -3.021094 7.0456142 -4.46567 -6.548688 -3.3183432 2.4415085 -5.759485 -1.3132054 -3.0256915 4.4779816 1.2497578 3.719422 -4.9403424 6.708228 -3.6244614 -5.063054 -2.4710538 1.7811694 2.8172297 0.8739611 9.820463 -2.7009149 -1.8073539 5.072933 -4.548621 -5.858992 1.3126688 -2.157401 -1.5270761 7.6824784 3.6599717 0.4397742 -1.4627191 6.988065 4.4507074 6.9738054 1.663119 5.638384 -1.2975737 1.933607 -5.4022408 3.8643138 0.15039504 4.607316 4.011732

Cefepime hydrochloride is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+).

3.0081425 6.3204126 -9.336333 -2.1160688 -2.4206178 -4.2938657 -7.5962334 -1.1746665 -3.823177 6.7901006 3.0696008 -9.192158 0.48220795 6.663585 -1.7603121 -1.793677 5.5446863 0.046877027 -5.748456 8.605111 -1.4231676 -2.3413966 -9.579823 -6.3161206 -4.2405295 0.60748976 -0.69808245 8.35922 -5.2925725 -6.9520035 1.5228183 0.29254153 1.3961623 10.314707 5.682832 1.5972983 -3.4313838 1.2962548 0.12040712 1.1207447 -5.4317336 5.9760714 1.9987767 4.8736377 -4.1805296 -3.8195207 10.063514 -10.333069 -4.351437 -2.7284791 8.374099 -0.5128118 5.462527 3.5614429 3.9962676 2.9449162 -1.4544375 0.6586953 -3.2204957 -4.086853 5.201365 -9.69873 -0.5769601 11.568898 -5.332785 4.6065536 1.3112829 3.9848218 -3.3036404 4.9143395 1.8722185 5.282065 -11.96286 -6.3907304 -3.2329328 -5.9061403 -13.488223 6.451955 10.414364 9.912959 -3.7880497 -7.4018097 -2.5352576 9.339476 0.13784966 -1.0388054 3.6874588 3.8576057 18.717445 -5.07207 -9.408994 -3.875661 -3.1214528 10.028897 -9.255504 5.9227676 4.914159 -4.3619833 -1.0775169 2.5599954 7.079334 -11.234172 -12.484409 -2.3454897 4.378696 -1.7271247 -2.52037 -5.4873767 -3.5055315 9.958071 -3.1242929 0.9566593 -9.578503 -2.2449224 6.825001 -2.9248075 3.8931708 1.4738461 2.4079874 7.129107 3.7713284 -6.987727 -4.5592847 -0.9919319 9.655202 -9.292225 18.585297 4.6331606 0.8699657 11.184053 5.74453 2.5581396 -13.1124 11.320704 12.171726 -2.9208708 3.812739 0.5191208 7.598456 6.0812216 -5.355342 -0.65582895 -0.35570547 1.8699803 10.200765 -5.9470243 -5.4718122 13.353985 -9.189935 1.6806142 3.6174037 -3.1677053 -6.7296247 0.47935414 0.93348914 -3.0878093 7.7239537 4.701183 6.0822706 -8.476828 -8.08462 -1.3645823 -16.828024 -1.1936271 -0.31845775 -9.762972 19.089767 8.425473 -2.8442357 -4.685878 -0.49709862 -1.7347053 13.735528 3.3172004 -0.84268034 -1.8412714 6.505783 11.00802 -4.279485 1.4413395 2.4678092 1.7797943 -2.9330006 -7.977017 4.496318 -3.0911138 -3.4058983 4.336156 1.2748297 0.21588768 16.367899 1.370853 7.0408306 -1.5174309 -7.214189 -1.9063103 2.4456124 -0.152388 1.5744722 -0.54440284 -0.23259516 -11.768529 4.995793 10.195806 2.59378 1.8148757 4.583974 -2.2869685 6.2465806 6.6375294 3.313218 0.84534764 5.0778065 6.4300623 4.890259 8.873706 -4.0427446 -0.4139568 0.48191795 -0.49416283 6.799686 -9.348279 -5.213746 -3.214609 -12.425735 -5.3129306 4.934751 -5.516268 -4.4012637 0.14496475 4.041928 5.3063507 -0.5089387 -3.1485758 1.1747638 7.19752 -1.20436 -0.66708577 0.012500891 -0.6929579 2.4275217 -10.784554 -4.708506 -1.3664399 -3.8788843 -3.8216984 7.98648 1.2039808 -2.5259962 0.004226193 6.752975 9.043165 2.0200272 0.17141366 -4.160973 7.5700192 6.6341224 -6.9697695 3.2784188 -7.711162 -3.7432566 -4.532823 -8.00827 -1.356076 -4.020511 -3.5256848 -1.7579789 6.6619773 6.333514 6.134136 -1.9363424 0.33830118 6.935422 10.349165 8.670071 -9.897535 -1.1012199 -1.65985 -7.8706117 -3.5867121 -9.528969 -4.874179 -6.429371 2.6667757 4.0750475 -5.8502574 5.1253014 0.4449364 -0.7707118 -2.4515672 7.5144567 -5.8455315 7.851844 -1.4691321 2.305465 -14.993456 -0.756637 4.5264354 2.181182 5.248986

Ceruletide diethylamine is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide.

-5.1590953 19.910973 0.14045146 -27.852957 4.251035 -36.57684 -11.590788 13.3277445 -18.800278 6.2022066 18.66486 -25.5313 3.4848802 -0.75272655 2.2831578 -18.753006 3.1624048 -2.063701 -32.579433 20.815699 -31.599733 -19.321524 -10.181532 -29.22731 -10.139158 6.6732244 15.675869 21.628714 -18.391376 -26.279354 -3.9984102 -14.383308 3.8058755 25.139263 9.008035 19.691051 -2.0118027 17.886934 1.0293821 29.362465 -10.608618 1.9682496 -1.0269594 -2.8856435 -33.083076 -8.771327 11.729712 4.2090597 -10.494418 25.972736 24.595854 11.243026 8.318917 19.92331 13.420194 -4.3436875 10.7004175 -0.09254791 -10.08766 -7.520945 -1.4358046 -9.34268 19.280031 10.933204 -21.208445 16.595604 12.928866 9.204724 -0.9582012 6.4408345 2.2863903 20.53765 -23.930096 1.3868749 -12.498278 -4.1772904 -21.604958 3.087679 11.77136 30.150864 -21.65793 -20.047531 -9.62157 21.907028 14.029531 -13.591785 2.1478853 10.711377 25.787445 -1.2256157 -3.6518013 -3.5073512 -7.5899568 19.204826 -1.9803246 5.077569 3.6359687 -5.4289007 -22.568838 6.925946 0.88089305 2.9140432 -22.805616 -16.23632 9.869995 -10.610851 -8.103031 -9.419589 -1.8436214 26.026459 -26.391102 -21.97851 -23.78127 3.7241597 14.22775 -13.798822 14.482803 18.8653 7.728758 27.07377 12.190659 -4.342318 -21.712904 -6.7641125 28.983398 -31.648823 39.73869 35.425293 -0.6180098 15.561168 41.26688 2.4709396 -28.782118 29.091438 26.939165 -3.8959947 -8.931341 -12.373521 38.05442 10.251527 -7.8595853 -13.414544 6.5108333 26.69535 40.672215 -35.20042 -5.355281 17.709965 -28.894188 1.8038143 19.460726 -8.04514 -27.060394 7.3384504 -6.241857 -4.4122496 26.544607 9.48376 25.883482 -23.579868 -34.47186 2.0196724 -19.986822 -24.040369 15.70107 -26.132933 45.064224 15.960124 -21.118252 -4.424768 -11.010187 15.954154 16.561144 2.6548097 2.6527066 -16.578474 40.074787 33.292408 -37.6786 -37.879627 29.543432 -3.437634 -20.609459 12.347737 24.822289 9.103351 -17.871302 8.807682 10.833645 18.453966 37.067062 19.280682 8.61492 -16.89735 -16.968615 1.4976397 18.039047 10.337681 4.36757 -8.508203 -14.417224 -32.228855 11.196375 21.662207 -4.39395 -3.2078907 17.265291 12.008169 22.650846 21.065945 2.1576042 12.684711 7.553761 -4.0073223 19.672865 15.031189 -29.511587 -0.4298699 5.83213 -2.3347206 5.9775925 -1.3726013 -23.827028 5.452955 -35.710426 2.810409 3.6569538 4.1445417 -18.277687 10.222753 0.36225525 14.9106455 -20.300386 -12.198347 5.7990904 10.317018 15.212625 -0.24888737 -1.806061 3.994041 16.043827 -4.002186 -6.566477 -5.4660234 5.644336 -18.269402 8.293826 -3.9798758 -19.702087 12.111775 27.454956 18.733688 1.7359788 11.528793 -19.888664 2.8404064 32.8688 -17.7014 8.712087 -14.193423 5.338788 -22.943987 -16.222263 3.2099986 -6.259413 -0.2774428 7.7810435 16.555088 24.368116 -4.507983 -3.3380518 -2.2752693 11.437004 29.359661 37.121708 -14.778687 0.90722686 7.309423 -7.708162 -8.164363 -26.639835 -10.342702 -9.045709 21.261549 28.198683 -6.853841 8.974308 3.5500097 20.992443 -9.1678505 36.694763 -4.8267555 26.96512 -15.549133 -3.0267217 -24.926474 6.3868885 0.05792173 16.807343 15.076163

YIIKGVFWDPAC is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.

-0.98118484 19.886776 2.0838585 -33.17927 -0.9892002 -39.0443 -11.226035 12.130179 -22.388992 4.088715 22.199535 -29.729818 5.0684924 -3.0400438 -1.6229826 -15.272478 0.7857721 0.4707994 -29.022787 20.710909 -34.059322 -17.300108 -11.26034 -30.970158 -12.012065 6.1196737 17.125385 22.676184 -15.990552 -24.040707 1.4855833 -15.834501 0.67001367 23.141842 10.9383135 17.785114 1.6977524 16.113552 -0.6606009 31.85492 -10.980966 -2.0605738 -3.018328 -5.547765 -33.120216 -8.487847 10.137695 5.1695166 -9.598129 26.1077 26.356752 13.011944 1.83778 17.66516 13.572182 -5.301585 14.096864 1.4878529 -9.44906 -8.009429 -4.962716 -13.453017 23.319359 17.08908 -19.26373 17.1753 13.928581 10.074218 -0.13846302 5.7934704 -2.615904 24.240831 -27.710999 -0.61294013 -13.609974 -1.6408677 -20.559046 3.9209788 9.1012535 31.812452 -25.434301 -16.031378 -10.10773 24.61479 15.914242 -16.491741 5.805311 10.918371 30.528774 -1.7604969 -2.2248797 -4.794994 -9.459869 18.200806 -3.359456 10.621689 -0.32655722 0.80190766 -25.382105 8.14927 5.4996986 2.6127946 -20.866268 -17.341778 7.4615183 -13.1356325 -10.428378 -7.28129 -4.401395 26.081064 -21.459974 -25.685349 -26.829525 6.197487 14.751721 -14.995627 13.8212385 21.86861 10.558856 26.276508 11.624468 -3.6902668 -21.634832 -1.051886 28.138348 -33.75186 39.280132 40.740063 2.3444822 11.771889 44.53544 3.7409909 -33.071217 28.21494 28.298582 -5.2075977 -11.781544 -11.309705 40.079773 4.327407 -9.325171 -12.550472 7.819563 25.794052 39.412926 -41.77882 -5.9088044 17.389286 -28.745747 2.1060367 15.864535 -7.3532705 -28.91627 11.450925 -6.5452213 -4.3903446 24.668058 11.495064 24.973095 -22.026869 -31.642847 -0.5764641 -18.887081 -28.617208 12.29236 -27.527071 48.047985 16.030216 -18.442291 -3.5124443 -14.592854 17.992655 14.132174 4.033832 -0.7576372 -18.223808 41.169197 34.609333 -45.458138 -45.092266 33.66851 -4.9890466 -18.922022 14.796887 27.969406 9.358694 -16.83923 10.485273 9.559079 22.984314 35.61653 18.947235 7.3928776 -21.937384 -14.98585 0.09995884 16.255146 10.88954 4.8456116 -7.179204 -10.147439 -26.613474 11.355124 19.190548 -3.9683304 -5.724101 20.937551 12.605925 21.449194 20.796469 6.627079 7.1380625 6.096491 -1.376898 15.354515 17.265656 -30.157492 -0.41505527 8.027726 -1.4839281 7.2376595 -0.43798167 -21.655428 3.3132482 -39.55269 4.0819416 -2.2567217 5.462885 -22.950329 14.935468 1.5506299 15.24566 -24.148218 -14.180291 11.556581 11.202869 12.326903 0.6678622 -2.2253559 4.9403515 13.748897 -2.2821357 -4.6894765 -5.375628 6.408814 -16.745584 -0.8130864 -4.323157 -23.764847 13.343947 28.57851 20.920624 2.750133 11.274213 -19.562246 1.7503759 28.476654 -15.420649 10.402517 -9.3882885 2.8079836 -21.281715 -14.747584 4.6457133 -3.0356708 2.1309152 8.2979145 15.931315 25.100466 -7.4553413 -3.583652 -3.5780723 8.201744 23.299768 37.697376 -16.681202 -0.07664953 8.776995 -11.989183 -6.503576 -25.564072 -6.0605226 -11.171 21.805065 28.756672 -3.8037975 8.444408 4.064056 17.536253 -10.798976 38.2749 -3.636095 26.829514 -19.034187 -8.037903 -28.712063 2.1512973 -0.7582775 14.248693 14.918041

(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.

4.564144 6.7278976 1.7158505 -6.3237205 -1.6161544 -7.4773026 -4.2346826 2.570107 -8.010737 6.1777544 10.1816635 -7.093488 3.320588 2.4097672 1.232679 -5.0951076 2.8765035 4.486659 -10.607665 3.5134187 -4.490129 -3.6786797 -1.6704369 -9.225129 -4.8651896 6.3667393 3.8723114 11.308242 -4.9645452 -6.0250072 -1.9596721 -5.590696 -2.8927333 5.3836656 10.865891 6.2807226 -1.2631935 8.167955 -0.44115123 6.4494004 -0.1397402 -7.3485756 -0.21944037 -0.7183226 -7.781666 2.1710727 -1.309737 1.0889368 -2.6774933 2.838623 7.3110776 4.331802 5.1857305 5.4590254 2.7741318 -4.013484 -0.8889272 0.13465375 0.79862577 -3.725612 0.31267694 -7.8613005 -1.179124 9.047521 3.352004 -0.42157483 1.9151793 0.19956958 4.933016 -8.093775 4.711953 -0.5278048 -5.2855563 1.8880146 -2.0503528 1.2514791 -4.7666516 6.3048654 1.6183168 3.1910455 -4.064998 -1.3872982 0.72458285 8.348141 2.2278981 -1.0717788 -1.8591764 0.8909535 8.164609 -4.8930855 2.6346812 4.0220394 5.940525 -1.6897602 -2.039333 0.5687711 -0.39498773 0.31822237 1.0663545 3.404225 4.436715 1.1298623 -5.219682 -1.8786961 -6.8227367 5.546975 -1.5408651 0.26519084 3.9619803 7.552024 -5.7724214 0.9664912 -9.890275 -3.631434 -0.051424805 1.3003697 -4.7197833 4.562324 5.3192587 8.26653 12.612455 0.123363815 0.17476526 0.7810179 6.607299 -15.847823 8.204194 10.659313 -3.1757402 6.8963823 8.820342 -6.278189 -3.8801334 2.3309152 6.4806085 -4.2721424 3.0853364 1.184061 11.704705 2.0589588 -3.700975 0.6310657 3.620055 5.675595 8.747345 -12.56129 -3.6418555 7.733701 -5.3402157 -0.77620614 -0.30222493 -1.2245094 -8.320966 1.902305 -1.660364 1.0505931 0.99244666 8.563436 12.323906 -1.1158079 -9.829726 5.9072533 -1.4106839 -5.7182946 7.329351 -0.23048057 3.2747104 9.0762825 -3.6527638 5.0303783 0.29110572 8.40015 -1.7947457 3.1448328 -1.759834 1.4512451 12.168076 4.037916 -6.2232127 -6.9135113 2.9576504 2.3170786 -6.2584777 -0.40156707 5.7971706 2.907752 -5.2768693 -0.6093907 4.0906854 7.2475486 3.879056 11.027109 0.65739614 -2.4588513 0.80552983 5.346774 5.7737756 3.8845778 5.6958423 1.0752993 -1.6558559 1.2962177 2.6296961 1.4271926 3.5381303 -5.1821504 1.1930306 -3.9594212 3.2127695 -1.7033443 -2.888233 1.5622611 5.2319694 -8.183644 3.167251 -2.987018 -1.6662225 -5.7442904 5.52301 -2.8109999 -2.2358987 6.885788 -4.5314217 3.939536 -14.193988 2.5166264 -6.250009 0.26444274 -4.970373 5.5422306 3.6388845 2.063009 -1.4677652 -4.987798 3.4653006 -1.0020738 8.518961 -3.5883894 -6.196353 -5.4540987 -1.7034732 -1.8524381 1.1727314 -3.8728423 0.863943 4.3726454 -1.4509985 -0.5430837 -3.8061497 7.5692244 7.6570425 2.1756501 -1.3416865 2.0339239 2.829824 -3.9445934 8.212697 -1.753971 -7.7561407 -4.66508 4.3663526 -5.755405 -2.093728 -3.2832804 3.0658836 2.5518117 6.236725 -3.2711198 7.705907 -2.9095874 -5.437169 -1.9562346 2.2711024 3.185809 -0.11241545 10.107177 0.17940143 1.4098548 5.168901 -4.6568418 -6.651651 4.3561172 -3.8258827 0.5813218 7.6200914 5.3753943 0.8287387 -2.324815 6.8630314 5.0577054 6.6186447 2.896636 4.4905124 -1.3030994 1.6788275 -2.7702162 1.5208583 1.5960066 4.2237363 2.6704292

Neocarzinostatin chromophore is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a monosaccharide derivative, a cyclopentacyclononaoxirene, a D-galactosaminide, a dioxolane and a naphthoate ester.

-2.639276 6.9268575 -5.684486 -1.4853352 -7.2051105 -11.250708 -3.9387848 0.9007267 6.393738 6.251989 7.7289834 -7.0487914 -0.241655 15.345872 11.00288 -3.8592975 9.49021 -6.067801 -27.915085 14.772671 -7.7865443 -16.906107 -10.023633 -5.3860774 -9.947212 -0.045739964 -2.47646 13.624781 0.7657292 -11.803806 2.432643 -4.951954 6.052584 14.467183 14.687009 2.4612012 -0.8611492 10.685438 4.1618414 -3.1749117 -9.325892 8.062383 4.245131 -7.227229 1.7747078 -8.85146 8.808661 -5.076115 -2.8088627 17.152452 15.590397 -7.2187715 11.366947 5.3859673 10.700423 5.2970014 -10.685194 1.7020161 -6.422674 -0.31040946 1.8980526 -5.799169 -4.351705 12.812129 -7.253919 2.8667781 5.707498 6.8794255 1.6882248 -2.190969 -1.1229353 5.3790946 -10.2005205 2.5374298 -1.4465493 -4.337625 -18.669107 19.179098 9.211869 13.944089 -8.963662 -5.743254 2.2984824 8.060596 3.1150377 -8.229608 4.347688 -7.1743464 18.247284 -6.953001 -2.4534461 -4.7858725 -1.1479782 2.306389 -3.1992042 1.6274385 9.275307 -0.07229467 -2.9841714 -3.1390274 7.080404 -11.534132 -15.6295595 -2.6953368 13.182791 3.6802883 2.065266 -10.898117 -1.2373488 5.23063 -7.928836 3.228132 -1.3518577 -2.0688674 16.007809 -6.0220814 0.014550187 2.4658651 10.352931 10.206084 4.9166713 0.19242698 -11.531422 -4.7235236 11.821744 -22.694904 17.758966 10.117557 -9.956633 8.704619 6.8818474 1.7752857 -19.340412 12.177465 23.060041 6.0223594 4.046732 -6.058932 11.786018 16.182459 -4.0964084 0.63413465 -3.3708 5.18209 19.255072 -10.534732 -8.541728 12.389615 -13.688241 0.26405793 9.544624 -1.2440695 -18.644432 7.5191035 -1.867982 3.5288045 16.651205 6.9566197 6.027341 -11.925431 -12.802883 0.11666419 -8.307085 0.19913962 8.378077 -7.652651 27.859299 14.297014 -15.786937 -4.9183135 4.4123106 7.5212674 9.652316 -0.70214033 -0.54414374 -2.6754901 9.855974 8.024066 -3.0488808 1.828268 -2.6398737 1.6448078 -12.915289 -2.4861615 1.8629568 -2.4951742 -10.905736 1.5354472 2.3215113 1.7377255 8.955616 3.5568857 0.48815075 3.204603 -0.048120063 -0.43806726 9.429429 -3.1560202 3.6813762 1.5287684 2.3066192 -8.71277 7.0788927 14.660895 3.2711544 0.3936312 0.20516965 -3.50004 5.4797063 10.073428 -0.7308862 5.9091363 -0.5406189 -4.573048 5.2873425 7.842462 -3.3249733 8.187486 1.9112641 -0.7527273 4.739576 -15.044815 -5.2781835 3.650231 -11.805882 -7.638851 0.53697586 -2.0486333 5.333163 -0.13035876 7.111961 14.469283 7.594569 -1.3176283 -1.8818598 1.0198022 0.84013253 4.5022926 -7.464056 -6.104033 -0.6177403 -10.7549925 -8.105863 0.7227038 0.95194024 -4.6841164 6.3578186 -5.2499466 -12.188473 -6.971546 4.263447 6.3492875 6.509509 7.903439 0.47320276 7.245313 3.238925 -13.98604 -0.7492243 -2.7811723 -8.227688 -2.770457 -7.1258354 0.8077069 -8.195763 -4.992202 0.9238158 0.70050657 9.102213 5.1737237 1.5781748 -5.520364 0.9372148 10.057128 19.151777 -4.68987 5.19031 6.560786 5.5575933 0.298788 -12.395158 -11.406993 -5.6061172 14.824935 12.905581 -12.655527 -6.8282166 -1.502181 11.725085 4.57063 4.9396787 -5.044932 20.640707 -6.107032 4.2043486 -15.889337 3.7694075 -4.5034294 2.6952999 7.711663

Atisine is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol.

10.772151 8.371762 -0.51756346 -2.6410985 -4.200399 -1.8466623 -9.537778 -1.906586 0.33586574 7.965605 7.7240133 -5.629353 -2.7308342 13.878462 0.43617934 2.408415 15.317569 -0.8217774 -6.736178 6.877728 -4.1169324 -5.9430346 -11.8753805 -0.21244153 -9.70515 0.80095774 -0.85225844 14.551741 0.23551843 -2.26626 4.667704 2.5764866 -1.5716223 5.953778 12.27246 -5.116287 0.07202713 5.6936626 -4.291413 -2.92442 -8.235045 1.793625 14.252017 -0.4477111 -0.26449615 -3.8391612 1.4907932 -2.96046 -4.294271 2.5858698 7.219407 -6.0309124 2.2102978 -0.5905183 0.4950936 8.661266 -1.8006334 8.814079 -2.402395 -0.08012785 8.553508 -8.156057 -4.9931183 15.305071 -1.0786213 -3.1860907 0.8278028 2.5613286 4.0053153 -4.3260417 -5.823705 0.22972475 -3.8755689 -2.2093384 5.275726 -3.4505239 0.7175806 14.801611 4.9595366 4.8477187 -6.0821857 -3.5182667 0.53173614 9.473982 2.8657422 -8.067063 5.1557746 -6.160711 14.666849 -5.9315495 4.0277815 -1.027573 -6.3189063 1.9782486 -5.6327066 4.9388394 -3.120883 1.007522 -5.286069 -1.4819958 3.7771258 -9.420248 -8.491373 0.6890942 7.801275 6.5600185 -4.679062 -8.124584 -4.9620934 9.200143 -4.7650456 4.2912517 6.0190406 0.8205283 11.753086 -8.055262 -2.3515582 -2.2356658 8.875936 6.284281 0.3662972 3.6264012 -6.1455245 -1.724495 9.389846 -10.89148 9.186364 2.577537 -1.9927161 7.1993117 -1.3082786 1.7098482 -12.930989 4.7046895 10.779468 3.3069682 6.005519 2.5462463 7.23125 6.350476 -2.8191636 -0.3334549 4.088143 4.641468 0.5527477 -2.2950656 -7.083486 9.081262 -4.562326 0.5498488 -4.990323 1.4274786 -4.1839676 2.7379365 4.5432014 -1.1611274 5.010726 6.2091846 6.96497 -3.076433 -6.10318 -0.22191224 -7.369814 -3.3482678 -11.4655695 -1.6222734 11.333862 2.6132655 -3.956034 -4.902692 -2.3416662 3.085376 1.7040521 -2.5811589 -2.8777928 -1.7287755 -2.4135597 5.371809 -2.2020118 5.158811 -4.145823 4.6557846 -5.5048695 1.2769108 6.1728983 -1.6445365 -1.3367157 -1.1987576 2.2143178 1.5483346 8.430397 2.7238946 3.905709 -5.441279 0.88344324 2.8719225 5.9158187 -2.6950548 3.2796118 5.698886 5.316663 3.0444891 3.9458966 7.440247 6.065192 3.628813 5.5945096 -1.4064277 1.3749354 7.312803 3.1258688 -2.8136325 -5.7037334 -5.897645 2.81289 2.2889388 2.1603272 -6.825101 -0.954625 3.1517916 7.1357656 -6.865366 -3.3469896 -2.9230816 -0.006963998 -9.335634 -4.632551 -1.4621222 0.9896281 5.691652 -2.6027584 -3.3060904 7.0135436 -1.033556 2.6849222 5.581939 2.1932368 2.1651525 -1.8322232 -8.95235 -4.293467 -4.693591 -7.5268474 1.8269401 -6.5075173 -3.0929222 -0.6719407 4.966064 -4.7503023 -5.6645393 3.6899521 2.4904552 0.8805483 2.1214585 1.3675086 9.8545685 5.1846128 -7.6357613 0.38035014 -2.2453344 -9.709756 2.0242746 -5.284175 -0.91024756 -7.0207844 -6.5932403 0.121806994 -2.4841883 5.382706 0.61308753 -1.9857649 -0.4431204 -4.304602 7.255477 8.799183 -2.6731055 -2.7355769 0.013517797 -5.8325467 -5.3219833 -11.305461 -5.691245 -3.7724895 1.6983218 -1.367255 -8.803472 -11.858163 -2.8223462 6.926123 2.150401 1.4565157 -3.2198977 14.936754 4.383888 -2.4298866 -13.3513775 1.5095577 -5.445278 -0.060379855 8.138211

SIS3 free base(1+) is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of a SIS3 free base.

-1.1379718 9.539809 -2.7444909 -4.9263678 -1.9422903 -11.639363 -15.180542 2.2475667 -4.967576 3.96401 13.65621 -12.741462 0.9866029 18.558159 7.1763253 -2.5220604 7.8491297 2.1536863 -12.927131 10.07737 -7.0413265 1.6761825 -2.366355 -9.919813 -2.89692 -1.9465572 -1.2455225 15.558844 -3.920717 -4.824789 1.3049409 -1.6817721 5.266172 5.8387156 2.989822 5.409431 5.9260387 3.1951034 1.011895 -1.5695044 -3.0221229 3.4873564 1.1825104 -6.6925144 0.1742438 -5.9220777 11.047123 -10.194196 1.7577151 0.8305786 9.555088 -3.0069802 3.368182 4.14537 -4.2221146 0.18721932 -4.75195 -5.1913285 -8.3543215 -3.6583326 -1.7174647 -0.6975074 -4.3397284 5.8839197 -0.83080506 -0.15442026 -1.9972446 1.4642324 -0.445619 3.5167854 1.9334458 2.9565942 -3.568443 -0.24741386 -2.711984 -2.605028 -9.277185 14.185511 11.935482 12.999781 0.25702018 -6.551339 -0.2814144 4.7172065 -0.45414555 -4.3076544 -1.8994554 -6.746077 16.047255 -7.159544 -4.1526685 -9.8848 1.363715 -0.31352168 -0.030879859 4.671482 -1.9441626 -0.7660275 -7.749837 0.92729163 -1.5969695 -9.878106 -8.922724 -3.5371153 3.2312825 3.614426 1.3080598 -9.346466 1.2820301 4.299616 -3.2776434 -4.4627867 -7.0563083 -5.365391 13.391422 -6.826162 1.9581395 4.8637724 5.0220203 8.545937 5.295264 -2.458488 -5.2982984 1.7309717 12.598701 -11.90732 11.294429 8.880373 -3.1312816 3.5967805 6.0935845 0.6070993 -14.742679 3.0277324 13.16431 5.316875 -0.49441707 -5.5221705 3.454325 10.349788 -3.7370105 -0.46140242 0.42070526 6.625881 11.763749 -10.023785 -5.408252 3.97593 -7.4501987 2.9990792 11.023085 -7.1987863 -18.108332 3.043418 -3.5227213 0.2045624 3.9290552 0.8044436 4.78763 -11.216471 -5.441126 0.034299616 -7.8861375 -4.889945 8.020852 -7.9523926 13.91375 7.7391863 -3.4007936 -4.455336 -1.8323401 -0.8996243 9.581346 -1.8259375 5.3185287 -3.5476065 2.4552956 1.9504174 -7.69328 1.1430776 11.082346 -1.3000487 -7.138385 -4.4943542 8.184158 -3.74206 -10.131975 5.361725 -3.8247612 2.3598123 11.472673 -4.163867 2.5142248 -3.9581497 -6.7217975 -0.37999368 4.791169 -5.264573 0.5769366 0.3436995 8.875603 -9.06648 3.4686978 2.7783687 1.9917145 4.7286887 1.6816938 -4.393581 9.436905 5.216792 -1.9105085 9.895364 3.883024 4.440747 8.516428 2.2143269 0.6652952 3.1833951 -4.455819 -2.100518 7.86929 -14.46268 -9.664704 -5.6086397 -9.133098 -0.32671905 9.821556 -6.3618627 1.1834455 -5.311471 2.2146132 12.266272 3.041978 -4.4918356 -1.1316524 0.9921267 -4.0916963 0.7343528 0.18146896 -1.0889175 -1.1547036 -11.608876 -7.886088 -0.5717626 -1.4419451 -1.7563956 5.278148 1.574615 -7.268034 1.6516745 3.6394076 9.016627 11.224335 -2.0400152 -6.7111535 -0.83127415 5.597843 -7.048162 1.4326696 -10.566325 -2.9796162 -5.9403615 -9.463772 6.020469 -11.887156 -0.45064172 -4.3860736 2.1882622 0.77771074 6.961318 3.2521212 -5.1423697 3.274435 13.3555 14.184528 -6.710519 4.876865 6.731335 -2.7910786 -3.5689502 -14.657727 -6.4793587 -10.621994 8.977836 5.122815 -4.789073 6.4744287 -1.5200968 4.6000905 -1.9444213 2.2018342 2.410221 10.564392 -6.0041614 3.7929492 -6.2262945 -0.74545735 0.8330617 1.3486799 7.4117875

BoBo-1(4+) is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.

1.0082271 10.855384 -4.0867515 -4.3348827 15.900545 -11.968347 -15.180541 5.6320844 -14.416224 8.184931 16.761395 -16.480719 6.5019455 27.304224 9.246603 -11.182934 -0.3625459 5.524645 -18.04433 7.840524 -3.677754 -2.6009085 -4.3117185 -11.035071 -2.402756 6.726568 -5.846223 16.122452 -5.7858877 -19.637892 -4.2180405 -8.443377 3.790525 1.1574376 4.32202 8.630259 4.452077 13.967512 -2.0494266 2.1453395 -5.6767564 -3.3996496 4.8786364 -2.8856888 -13.669049 2.9687295 15.911126 -10.340509 2.0231977 -11.770317 12.209241 -4.088789 10.783204 0.9035486 -4.379097 -8.25237 -8.978209 -8.311456 -7.5022807 -5.704505 1.9825674 -3.4896953 -2.6120625 6.712873 0.27618983 7.829782 -9.118214 -4.147792 -6.1941934 -5.1474137 1.7306752 2.4103048 -4.469778 -0.2257881 -2.0600445 -0.6262144 -16.814377 12.439132 12.519199 15.843417 10.600603 -4.4922957 1.2225193 8.134317 -7.459898 2.8510013 5.415856 -4.3585186 18.220425 -5.7701783 -8.64023 -9.8954735 10.149202 -2.9239328 -2.9475074 6.3770795 -0.15104112 2.1094844 -11.491999 7.9085894 -1.5557241 -6.5003567 -5.9198003 1.9173875 -7.435585 7.573816 5.7786574 -11.838653 8.209735 15.955484 -6.583686 -3.0124722 -21.435635 -14.822859 13.796519 6.447529 6.813915 5.655052 0.27040616 18.085287 15.516727 -9.485128 -7.4842415 5.934271 17.274406 -34.768337 18.890102 16.460382 5.905272 11.115807 11.664371 -11.366521 -14.854974 1.7400728 14.574837 9.515469 0.11322656 -11.742206 8.236005 7.9656124 -8.438676 12.7242155 13.985105 3.2110093 27.107635 -12.073134 -5.254027 11.634703 -12.526416 2.3230546 20.772198 -14.806238 -28.465635 3.1458707 -10.39355 -0.30271512 -2.589882 5.5020204 17.22615 -13.9327345 2.695056 8.654493 -15.062227 -6.992849 15.316061 -2.5360994 17.119724 14.368828 0.9295206 2.1253827 7.1892605 7.543416 12.500095 5.9228663 8.379327 -2.662292 19.522467 -1.8421662 -18.166653 -2.779484 13.913817 1.4680874 -12.82766 -22.301563 12.77476 -4.110084 -25.752293 8.779533 -7.653531 0.76720047 31.709316 6.048169 -2.9133902 -4.455085 -4.4762173 -1.7248539 3.5457892 2.5269575 3.620929 2.7844262 8.530016 -19.749231 2.037844 -3.9561837 10.880168 2.7204447 3.0905159 -15.2865 13.782704 -1.0337958 -3.2962663 13.373468 9.310531 3.8331988 5.446236 5.652175 -1.5982878 7.8109684 1.4714506 -9.260273 9.046013 -10.954844 -13.586115 -12.327265 -18.060175 -3.4284592 0.92566067 -10.8013525 7.575946 -3.5331473 12.513057 16.37982 6.625901 -6.9575877 -0.04165732 -4.662996 -3.064674 -1.3545444 -9.32048 -1.734563 -0.7513482 -17.452246 -8.831019 -2.3847177 -1.0470814 3.3379374 9.9178 1.6417304 -9.445067 8.636231 3.9875405 25.899866 12.690472 -1.934989 -4.393124 -1.3930295 10.0634575 -3.5300007 -9.637553 -23.863068 5.137059 -10.453859 -17.086107 -3.0035295 -2.7238317 0.26063162 -0.5178607 3.620761 6.026439 5.8352003 -1.3903126 -5.9173126 9.827425 22.337305 10.907822 0.037026405 4.806164 15.107252 -1.2434106 -9.988971 -12.077157 -8.285079 -13.081692 11.442767 7.0964804 1.8204881 12.482179 -0.96914375 4.9142847 3.285008 7.7399783 10.754347 11.595335 -6.152783 14.923236 -9.917365 -2.5216656 13.1060095 8.513652 5.1063247

D-kynurenine is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine.

-0.71032274 4.1670365 -2.3468473 -2.7235537 1.026927 -6.541195 -3.246812 3.400535 -2.679889 1.4365075 2.243397 -6.010487 0.047422104 0.60273445 0.18830127 -1.9762535 0.5843433 0.13704927 -7.9326677 3.2224379 -3.6557488 -3.716982 -0.59227026 -4.855641 0.43355033 0.23698488 -0.35889474 3.09762 -1.857094 -4.9605017 -0.7357344 -2.2568965 2.0865355 3.1925535 0.89065254 3.7893353 0.034313157 3.1411564 0.9021339 3.4144497 -3.1961203 1.9268453 0.3898391 -1.6344886 -5.0305514 0.101382636 2.147747 -0.29154536 -2.1487255 2.7385654 4.1363263 1.2596647 0.7446204 1.9412113 -0.77779603 -0.95144314 -0.8073421 -2.9466498 -2.0591629 -1.8283103 -0.30043325 -1.9946171 2.244598 2.418991 -3.5867949 2.887164 1.3896048 2.6740444 -1.597642 3.257547 1.259268 2.830616 -3.5554228 0.16158903 -2.0399084 -0.63490355 -2.8169305 2.4868584 2.9223397 5.975654 -1.3967557 -3.2278266 -0.16357777 2.6057673 0.46061245 -2.82359 -0.07778108 0.5693717 3.7343633 -0.16530812 -1.2857684 -2.5913186 -0.6117078 2.6777468 -0.59630424 1.359259 0.7434697 -1.6318865 -4.769106 -0.57218075 -0.023564983 -0.47326806 -2.9542367 -2.2438645 0.8825956 -1.111069 0.18742391 -1.704196 0.5130473 0.11095342 -1.582239 -2.9377425 -4.329896 -0.44726244 3.5727272 -1.388671 3.7680774 2.3358476 1.4445497 4.15578 0.60670185 -1.3588953 -4.796918 -1.098514 2.872117 -2.769639 4.9292574 4.9437814 -0.41850203 -0.26692635 5.5312386 0.92457795 -4.197018 3.0323002 4.302095 0.57873917 -2.6470752 -1.8985006 4.164877 1.8127171 -0.36478534 -0.7246106 -0.43846026 2.7033389 7.7936344 -5.0058045 -1.7216808 3.052466 -3.5523999 1.304834 5.398287 -2.7219048 -6.7233853 0.7349547 -1.0837604 1.623504 4.8050466 1.2719522 1.764524 -3.9155111 -2.4692981 -0.8914761 -1.83955 -2.6374488 2.5014684 -4.1514645 8.359939 3.19599 -2.2357962 -1.8927672 -1.1501422 0.08905412 4.9614873 0.20338099 1.9262465 -1.158746 6.111826 1.5211387 -4.1231623 -3.7867382 5.4528074 -2.3553703 -4.6423416 -1.93122 4.3443427 2.2077694 -4.6851015 0.5888774 1.5184541 1.556513 5.936543 1.1998271 0.87066424 -2.6158643 -4.2653594 -0.08856471 1.7438024 0.97580373 0.023127858 -2.0472744 -3.4127953 -5.1841273 0.7539861 1.7277794 0.76017046 0.011494905 2.7890959 -1.337321 5.334318 2.7160718 -0.11764698 4.154982 0.9176195 1.8690186 3.2238798 0.8755913 -3.0891995 1.1496228 1.6544697 -2.180844 0.13659677 -2.0466833 -4.582532 0.7026877 -7.589324 0.8270429 0.2856876 -0.6229635 -1.6143892 0.061470784 1.9092937 6.986601 -2.0809817 -1.5690935 -0.20662558 1.4716693 1.1976573 -0.8317785 0.6875601 -1.3327386 0.3123865 -1.6641241 -1.3879205 1.2495387 -0.5436921 -3.6850154 0.91553277 -0.5437878 -2.9341192 1.5219039 3.4871783 3.6615992 0.27743083 0.28379613 -3.0378711 1.3593 3.4752638 -4.4811697 1.549974 -2.7671046 -0.2638802 -3.9132645 -1.6911339 0.81034094 -0.6692853 -0.5146832 1.3162086 1.814158 1.8024148 1.216406 0.12700674 0.19752322 2.593107 4.7974453 5.6961675 -2.3158767 0.9349466 0.66459906 -1.1589403 -1.310472 -4.218621 -3.680125 -0.75348556 2.895408 2.9437501 -2.29145 3.6095245 0.08487237 1.8959973 -2.4867327 4.798093 -0.903514 3.1119883 -2.5459664 0.12869993 -4.447218 1.5941185 0.68174523 0.7454747 3.1481616

N-tetracosanoylphytosphingosine is a phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine.

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Isonymphaeol B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.

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Tetracycline is a broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug, a protein synthesis inhibitor and an Escherichia coli metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a tetracycline(1-) and a tetracycline zwitterion.

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7,12-dioxolithocholate is a cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7,12-dioxolithocholic acid.

6.2017713 6.9282746 -2.753461 -3.0411787 -5.5539813 -7.6598673 -4.2920146 0.82995933 2.598423 8.426846 5.6045403 -6.5803375 -2.2430143 9.845958 -0.50483274 -0.8019928 10.801241 -2.1893904 -10.682974 6.2156115 -8.256345 -10.443801 -8.684561 -2.4130316 -8.375377 2.5333016 2.7683105 15.519184 -1.5002319 -7.275976 -0.33747035 -0.3646135 -0.728024 8.292526 11.48719 0.25737825 -2.050099 5.4045835 -7.1249576 2.3700435 -5.389392 0.97966474 10.369482 -1.3107399 -4.3917675 -2.9263148 2.9876442 -1.1072909 -2.3046436 5.263374 7.1461987 -3.640045 6.7300396 0.51490474 3.076945 6.425475 1.2237651 3.7802374 -1.929718 -0.87279326 6.04375 -6.307946 -3.6195707 10.392948 -3.9894729 -2.887947 4.3009076 6.8599396 2.8567677 -4.8118567 -3.9374704 4.5107927 -6.914135 -1.2138615 3.3816767 -5.9461107 -4.477017 8.927927 4.414474 5.537496 -3.7017946 -3.7064865 -1.4839553 7.9655275 2.1253858 -6.721075 3.582121 -2.8693717 11.3937025 -6.866095 3.5663764 -0.19364162 -3.5149388 2.1702344 -5.345074 5.4755497 -0.69060445 1.5842336 -4.4331594 -2.7705479 1.1640613 -8.623897 -9.96236 -0.5008987 6.56242 4.573497 -7.6684904 -7.262014 -5.7864504 8.801151 -9.94131 1.2507546 3.9612658 -0.52639234 7.6111684 -5.7758217 0.3563723 -1.0761223 6.818467 8.148411 5.8512115 1.762192 -5.575143 -3.3018684 7.327003 -11.396618 11.301992 5.4534316 -5.1159425 7.948305 6.3752317 1.0992062 -8.935178 2.1433861 10.316165 1.7280287 6.9620748 4.4744043 9.225525 8.699476 -5.2710924 -0.056907557 0.05962842 6.565054 2.8582778 -3.8275614 -6.8771443 6.248435 -4.9504633 -0.116775684 -1.4604939 -2.0726066 -9.5016 1.4668363 3.1944156 -3.4747117 7.9923263 3.6222641 6.6163135 -4.022317 -9.811759 3.0551803 -7.1881614 -5.513021 -9.769294 -5.1515207 10.356837 3.5306354 -7.472067 -3.0847502 -2.000482 5.3908005 1.6918712 1.7442205 -2.8904672 -3.852649 1.7723886 10.272399 -2.0277393 1.3048365 -0.38406268 5.090556 -7.8843536 0.8263267 4.7811794 -0.28342283 -2.4383874 0.8364243 4.631522 4.984036 7.7142816 9.105475 4.80974 -5.5427547 0.22301307 4.1775556 7.659392 2.2973206 2.0601485 3.3561985 1.9560866 -0.84911734 6.6270227 8.930879 5.046742 5.048689 3.8585234 -0.8464877 3.2969627 6.0273356 1.0238026 -1.376077 -4.6241426 -6.202607 2.152522 2.7563655 -0.019015819 -4.9894543 -1.5348537 -0.11154568 3.6509247 -6.5690093 -4.12694 2.1458943 -2.8722334 -8.164882 -3.9373121 0.6479641 -2.6307304 4.2466025 1.3014513 -0.050368898 3.102054 -0.5458424 1.6447946 3.280286 6.380726 -0.2736071 -0.6938674 -7.7115264 -4.5864496 -2.7234516 -5.3781 0.98614854 -3.134553 -1.5694298 -0.78300565 5.1974874 -2.2510576 -6.408067 6.048697 1.6615382 -4.0697803 3.4668472 -0.6583894 6.8454647 8.364526 -4.822348 -0.20614283 2.0923555 -3.9932582 -0.84322226 -4.3411775 1.1863905 -5.4135222 -2.7896285 2.07879 -2.9565744 6.1662893 -1.7133623 -1.4486775 -2.1558404 -1.1656998 8.377741 8.586179 -0.11185582 0.6831977 -2.1578124 -3.0897088 -7.929399 -11.238913 -3.8150067 -0.3519234 0.79506445 3.1167603 -8.570205 -10.413069 -1.8732256 11.4705925 3.7951894 4.3217344 -1.8156394 14.100157 -0.4340223 -4.5448937 -12.522647 2.7921965 -3.2487092 3.475409 6.142655

4-(phosphooxymethyl)-2-furancarboxaldehyde is a member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an arenecarbaldehyde, an organic phosphate and a member of furans. It is a conjugate acid of a 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-).

0.8716763 6.0057096 -0.6183907 -1.0278226 0.2076989 -4.7702475 -2.3513744 3.567087 -0.51451284 3.3338654 4.933919 -3.7525096 0.38883385 4.774211 1.7011207 -1.9079545 3.6842182 0.62436485 -7.407114 3.75684 -3.3225665 -4.115994 -4.2415247 -2.399766 -4.3041654 0.2071135 0.24508551 5.2652946 -2.4459262 -2.139813 -0.8126227 0.45426512 1.900886 2.0077062 4.1614113 3.4975832 2.3816345 2.477543 -0.6606288 -0.5979637 -1.7037275 0.9669434 -0.4969225 -3.1574078 -1.8651233 -0.5487659 4.5944843 -3.173839 -0.8212462 0.96991575 4.85543 -0.49754816 2.9905443 2.2836275 2.3571057 -0.47597486 -2.5756867 -2.3863766 -2.99503 -1.5612085 -0.19091977 -2.5232246 0.85894126 4.142273 -0.6604558 2.1051037 0.83471805 0.54206276 3.1847005 -0.20860595 0.42759758 1.6168691 -3.1616218 1.8083595 -0.9915388 0.013517946 -4.6180816 4.948806 1.9705682 3.3534904 -0.42049974 -2.6771138 0.85487705 -0.75891197 -0.9947551 -0.01424513 2.141911 0.41102904 4.8171887 -2.4485178 -2.5452101 -1.0988519 1.8256932 -0.51548654 -1.2529448 0.08731645 3.6336355 -0.83714443 0.5073403 -0.15937817 2.2785957 -0.8941165 -4.1545086 -2.45842 0.16998494 -0.38321286 1.3870847 -2.217244 3.2607844 1.4752309 -3.5132692 -1.3286663 -3.0959144 -0.7765039 3.3414323 -1.792665 -0.6319861 -0.7280425 1.7252305 3.4710207 3.8141797 0.12571278 -5.2568502 -0.33776173 3.0138688 -5.218588 5.056204 3.9299698 -0.9529442 2.3678741 2.5577993 1.2752529 -3.5054984 3.2430854 5.640992 0.7975345 2.7534854 -2.08121 4.444628 3.939133 -0.2753064 0.012942992 -0.8186099 2.8125665 5.701305 -5.907848 -0.5161977 4.725972 -5.282428 0.7916467 5.132588 -0.4825433 -6.749919 -0.8333012 -0.59964633 1.908972 4.358965 3.5711257 3.6569648 -3.4649906 -3.3218493 2.1454945 -3.0730512 -1.8228884 3.427089 -1.7798115 6.7946544 1.3363956 -2.4669347 -1.58911 1.334586 2.8112485 4.175219 -1.740145 -1.0341578 -1.8112549 4.70959 1.0849317 0.2717308 0.51329046 0.7410981 -1.0280172 -3.7139845 -1.8207002 2.567238 -0.22479913 0.41124868 -0.03238551 0.097167514 -0.9698794 3.1599538 1.431732 2.1225379 -0.7307402 -1.2013346 1.1777655 2.3941753 -0.8604074 -2.1763754 -0.80052394 -3.5371978 -3.346827 2.5214589 3.3053546 1.032601 1.8635104 -0.26122144 0.3257514 3.509686 3.3700156 0.09524055 1.989939 0.8274524 -1.4899623 0.5769915 -0.4020038 -0.7042384 2.5798917 2.3498356 -0.99278104 -1.4266055 -3.0128567 -2.8113153 0.874364 -1.966958 -0.926289 2.227645 -1.061998 -0.7106128 -2.0636017 0.29516846 3.9225566 0.55894005 -0.06959916 -1.9601458 -1.1384133 0.6391974 -1.103835 -0.37452495 -1.1279304 0.16888522 -1.79611 -1.6183927 -0.60731924 3.0750852 -0.80725527 -0.55449855 0.27402982 -0.21721078 0.7141088 1.3586726 2.0297706 1.5585587 -0.34587604 -1.31368 0.13004014 1.0640516 -4.7004185 -0.20697957 -1.6900537 -0.50033593 -2.6464877 -1.1420658 0.5979949 -1.7631968 -0.46163103 0.9165104 -0.027009517 0.097549394 1.0616579 -0.3336303 0.6519772 1.6413766 -0.92264986 5.5919805 1.6150626 0.761734 -1.2910646 0.7510372 1.2042857 -2.6752446 -2.5014365 -4.250035 2.7587636 3.0934346 -3.7112544 1.7808824 -0.6437851 3.4623826 0.4254161 0.816712 -1.1008713 3.0542593 -0.4946157 1.5182581 -1.3463202 -1.4433941 1.167284 1.008404 3.1437547

Cichorine is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols.

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Friedelane is a triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has a role as a metabolite.

9.186362 3.5855713 -0.58698106 -2.6470299 -5.9795117 0.7628808 -5.12495 -2.9155755 2.4797094 10.436 14.361379 -9.29282 -4.2102714 14.757691 3.7169623 0.567677 18.310972 -2.949667 -7.992556 4.397685 -3.519024 -13.468681 -10.237497 4.129404 -10.865621 4.243384 -2.1434414 18.766613 -0.41256344 -9.824443 4.495001 4.6203647 -4.548174 6.487578 14.453365 -1.9382666 -1.529818 5.8479824 -6.3833017 -0.88451326 -8.294507 5.7424045 20.264256 -5.263969 -2.6332684 -0.68469 1.0916306 -2.070518 -2.9407194 3.3981113 6.268328 -8.700083 4.1799498 -0.6647048 1.0359653 13.955235 -0.7674928 12.4829855 -1.874796 -0.16196074 11.02609 -9.833753 -3.8518124 19.101963 -5.03765 -5.809618 2.590724 4.1863146 3.4800053 -5.4708743 -10.330666 -1.891538 -9.698614 -3.1704655 7.8723173 -4.9699364 3.6409993 14.273467 5.0013 5.773164 -4.4617352 -0.99801064 -1.2835989 11.4715395 3.1775634 -6.59785 4.177196 -9.115609 15.252674 -4.0374217 6.9029694 -2.2635708 -7.30377 3.7435071 -1.004276 9.27055 -3.0080698 5.8055453 -7.2126184 -3.7531629 1.5948555 -15.499939 -6.1175313 3.6707568 6.28592 9.244749 -9.878965 -14.12029 -6.383374 12.602416 -10.17673 8.789388 4.3041277 -1.9236257 9.553585 -7.3755608 0.12787192 -3.9758234 6.4997683 11.384999 2.6786983 7.6325774 -3.1793761 -2.339936 13.123947 -14.022318 11.6335745 1.7408613 -2.9283605 10.180168 -0.15067406 1.4699308 -13.552809 2.7259636 8.713883 6.0363574 4.9574237 4.145833 12.343572 8.64903 -8.104906 -0.0114469975 2.2444048 5.9741125 -1.9971387 -8.246327 -10.112594 6.714405 -3.3071678 -1.4199932 -10.592644 -1.9625757 -7.088083 4.487081 8.762572 -3.1565378 3.2742202 5.645947 10.099768 -5.386159 -3.9578962 3.2134752 -8.187944 -3.6482635 -17.5594 1.8265092 10.595031 3.0768976 -6.9167614 -5.5458164 2.3045378 7.6194925 -1.8423421 1.5652806 -5.291122 -4.1577253 -5.400936 8.6050205 -2.8765962 2.6514704 -7.673937 6.392487 -8.956711 0.5514051 7.3648195 0.121934116 -7.6873245 3.292293 1.547537 1.9824041 9.761574 5.830879 5.834928 -10.622501 7.6902924 0.64779735 9.07857 -3.399752 2.6541688 4.840483 5.160482 6.9410806 6.051117 11.12695 5.1986833 6.5860643 8.714716 -0.19133466 2.7237465 7.1461334 0.8412056 -3.4978404 -9.19104 -9.709142 4.752659 0.83480465 1.7028518 -4.941993 0.9487112 5.712829 8.831559 -6.418739 -6.740424 -3.4405417 1.6660485 -12.748771 -3.83182 2.455053 1.5598924 10.851123 -3.7915382 -0.6761452 5.4413567 -5.4401155 3.134489 5.1802535 3.566148 -0.8837858 -3.5957546 -15.122297 -7.131781 1.4470816 -7.966462 3.2203789 -11.200837 -3.1357117 -1.48147 10.623199 -6.032377 -7.7059164 1.3465425 1.2267926 -2.0091686 1.1197321 0.5715709 12.773081 6.337203 -4.799708 4.002912 -1.8811439 -12.138714 4.9620996 -9.535834 -0.67618906 -5.7154527 -7.0281954 2.727531 -2.3382993 7.959915 -3.752718 0.71163845 -2.8836462 -4.907296 13.266667 8.279234 -2.64082 -4.661506 2.1262686 -5.403976 -9.343093 -14.956507 -5.089416 -0.861339 0.8807305 -2.520196 -7.267297 -16.530163 0.3684671 12.882092 6.311012 6.581395 -2.456284 15.60598 6.2494454 -7.645727 -16.522614 0.048656642 -4.079406 1.081576 8.660762

Laccaridione A is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.

-2.2826152 5.1798387 -4.6667523 -2.69796 -4.74012 -7.571029 -7.590121 -0.96681106 0.35862797 4.5186725 7.907804 -9.718674 1.5865916 14.637204 7.150091 -1.792479 5.492103 -0.51167583 -14.402684 5.944912 -2.825678 -8.214267 -0.3940573 -4.4420447 -3.6258402 -1.2296643 -0.48893976 14.328044 -2.3180335 -5.7851925 0.94317627 -3.5126114 0.6110682 6.838138 6.1114693 4.9318304 -1.5068929 3.3505747 0.7376586 -1.484745 1.3072251 2.623516 -0.6601516 -8.585812 1.9282899 -6.751154 4.3105574 -5.32282 2.4107857 7.3379307 8.265674 -2.825231 4.985643 5.1650786 0.7662175 1.4437037 -4.385206 -3.9909432 -3.1886516 -3.907099 -1.3074319 -5.4623322 -4.542261 6.6716957 -1.5777924 -0.97007036 4.709731 6.431193 -0.6022889 3.2606077 1.4531915 -0.22622868 -5.25602 0.119010545 -1.3660848 -4.6071696 -9.128006 12.943713 7.995011 9.6582 -2.1773589 -1.8342195 0.75831485 3.9301813 2.4646976 -3.5129457 -0.4183314 -6.08594 13.602367 -4.5666857 -1.8183686 -1.2926327 1.3006893 0.15381885 -0.2907958 4.8040757 3.2117345 3.1315138 -1.9058661 -1.9364989 0.19997552 -9.0876255 -9.074249 -2.3632245 5.0758705 2.0876734 0.67403406 -5.681816 -0.6584993 1.2979555 -5.4934745 -2.6747532 -7.20195 -3.0076416 6.4074883 -0.9782338 -0.26976776 0.8455367 4.5229335 6.747198 6.7263603 -0.37557566 -3.1152885 -0.8689456 7.815602 -11.351418 10.521154 4.588725 -5.2284946 5.03483 7.708061 1.2575676 -9.485042 2.8670957 10.939721 4.5112395 0.12700704 0.40719646 6.4487557 10.554588 -5.9124236 -0.76821125 -6.9074755 2.6149302 9.027324 -9.365774 -3.1916351 0.90820366 -6.748568 0.3050846 4.016148 -3.8442051 -17.292606 5.7876515 -0.51104325 -0.6058422 6.627099 3.5557506 2.3064384 -7.226163 -5.594857 3.8606427 -0.96440494 -4.2148924 7.3016276 -3.214349 11.235303 7.672226 -7.4840937 -4.008519 1.0968544 6.3274174 3.7941184 0.40669087 -2.0688722 -3.248838 5.6108446 5.3582096 -3.3381279 0.03382112 2.3120632 0.62978625 -9.262691 -5.3772297 2.7388473 -3.2037337 -9.85677 7.280632 1.8554208 2.0883372 1.1775206 3.778834 1.5656168 -0.29445505 -2.3064876 -2.3978071 6.0497723 -3.5129538 1.0923045 1.7711846 1.2778072 -7.428936 1.2389381 6.3433943 0.26680526 1.4645479 0.94471556 -4.481037 5.619904 2.448631 -1.5143925 6.264671 1.5552397 -2.9428363 1.4925557 0.98222053 -1.1236742 3.4642694 0.40108198 -3.018721 2.0077586 -6.4926715 -2.9587612 2.077941 -7.408721 -1.5740279 4.279393 -0.8540899 2.3184414 -2.9125712 6.6357656 8.633734 3.9698892 -6.510379 1.8974516 0.2527775 -0.5873384 -2.2617593 -1.8697807 -6.0968695 -4.306846 -4.1160383 -3.5064578 -0.524971 0.44179752 -2.4863331 3.2356899 -2.2438905 -4.001255 -2.7870436 1.9675955 4.2432585 2.1798966 1.0188245 -0.79679203 -0.9919036 3.0821667 -3.0092885 1.5120437 -2.6735005 -1.61682 -6.1117673 -5.8840427 1.8482714 -3.5372906 2.3590274 2.6968894 2.2133875 1.0136358 3.3080842 3.074819 -5.226155 -0.53081846 8.821861 7.400454 -1.5741801 4.725603 5.9129825 5.458842 -2.8921845 -13.698139 -1.6400958 -5.0708632 9.026624 8.225912 -4.3203626 0.16892916 0.77389014 6.1555023 1.9755722 0.59165025 2.7363749 9.121407 -2.852937 0.9581363 -8.358308 4.1641707 -1.585168 0.15437968 8.122599

17(R),18(S)-EETeTr is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr.

3.2101579 6.7834597 1.2190161 -3.288304 -1.8958414 -6.3725014 -4.897133 1.0218004 -7.30059 7.1619864 10.713639 -5.859121 3.2951398 2.3799067 2.3837173 -4.0758324 5.438489 4.5786147 -12.154824 3.7442834 -0.45385057 -2.5333657 -1.5124077 -7.8615494 -5.3551083 5.0740623 1.6007137 10.577053 -3.433751 -6.045435 0.19482887 -5.2302322 -2.9887953 4.9944053 13.541523 5.8333282 -0.5041702 9.157841 0.054027513 4.096731 0.28173688 -6.38782 -1.3901192 -1.0388148 -7.5444283 2.2473044 -0.23237883 2.1618726 -2.1693604 5.9004884 7.730586 4.1056237 7.544009 6.1403923 3.7341747 -4.8506823 -2.3123574 0.9476391 -0.15826556 -3.7332463 1.1408792 -8.920731 -1.4034786 11.732801 1.4364406 0.16721553 2.80339 0.6810133 4.578692 -10.232686 3.721245 -1.8091189 -3.996577 1.4712582 0.358841 2.2302341 -4.563353 9.061801 3.1543756 2.151882 -3.5390682 0.03404978 2.408765 10.047679 2.2826152 -1.0348703 -0.7474851 -0.41820988 8.83366 -8.49362 1.8133725 3.7054076 7.5205593 -2.2701697 -2.591975 -1.2863551 -0.14522278 1.063458 1.6301451 1.6284795 3.480788 0.109050155 -6.5596995 -0.6852543 -5.5030575 6.00269 -0.25562298 0.23757422 3.8695838 6.5880833 -4.124339 1.5959113 -9.417907 -5.167737 0.28174964 1.062745 -7.0518656 7.119474 7.0125656 9.03837 12.720675 1.1080623 2.164617 0.5591754 9.752122 -18.961697 10.188931 11.924011 -5.902355 10.36903 8.923999 -6.264146 -5.419744 4.1944737 10.054191 -2.919551 4.5918574 0.6770463 11.317454 6.04616 -2.5566003 -0.44692284 3.1635914 4.874025 9.81571 -12.869638 -4.1960735 10.579676 -8.239148 -0.784506 -0.026485369 -1.6564268 -11.030488 1.6330363 -2.2333527 2.1337476 1.9711261 8.244005 14.489626 -4.010054 -12.335384 4.8491654 -2.2662263 -4.607309 8.501004 0.3126282 5.6691084 10.393692 -4.6203804 4.643747 0.7956258 6.5930357 1.0054438 3.079932 -0.8074577 2.5470133 11.431557 4.111018 -5.1755447 -2.690702 -0.7689781 3.1699326 -5.2461896 0.0529109 7.2315836 1.309571 -3.3805087 -2.8585587 4.0486794 5.6294866 2.4400957 8.680974 0.65760106 -0.47778258 2.6124494 6.325086 5.8327417 3.5298924 5.595626 3.0950134 -0.006549716 1.4077812 2.1928403 1.8414648 4.196305 -4.7172627 0.7224779 -5.329926 1.4248846 -1.6901015 -2.4459918 1.9451735 5.6268544 -9.5613575 3.809683 -2.4366925 1.5436746 -7.2577615 5.1591077 -4.9064183 -3.8901563 8.19566 -5.805562 4.5669966 -14.3848295 3.322882 -9.23698 -1.4349377 -3.734899 4.9960546 5.3664236 0.75023484 -0.15083987 -4.3209953 2.2121766 0.7961147 11.014318 -2.571568 -9.397984 -6.7772384 -2.623524 -1.8563164 0.45561352 -1.5546092 0.22198209 3.4904563 -1.2412335 -0.8591211 -4.555885 9.801155 9.392802 2.2570517 -2.4105113 1.8306859 5.224688 -3.388714 8.891926 -4.093775 -9.722723 -5.6604414 3.1307812 -4.9915466 -3.5609918 -3.4544063 1.211455 0.89753497 7.227238 -3.7041073 8.672974 -2.105783 -5.090402 -1.3782679 1.0915364 1.7148352 -0.024820752 12.546454 -0.6065769 0.68186444 6.8946958 -4.339717 -6.4170327 5.82022 -2.0638785 2.0534792 6.5965915 5.400107 -0.10810829 -5.1948576 8.149525 6.7020025 4.387527 -0.025694534 7.04028 -0.8696768 4.5737023 -2.5158334 2.308234 0.13009435 1.1008886 2.6368032

(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-).

10.96596 29.758234 6.374581 -13.561825 5.028585 -30.35887 -11.276033 15.53776 -8.462279 22.57685 33.160698 -21.112207 6.3285213 10.8829 9.002572 -11.738737 14.002965 8.89135 -46.983673 17.022654 -18.669714 -17.205965 -16.662981 -28.106808 -23.38303 14.654525 6.766402 32.895275 -13.339594 -20.071568 0.80036914 -6.6310487 -1.9153143 20.073658 37.98021 17.395323 3.4751322 30.717178 0.18371998 9.593011 -7.9276013 -13.331516 -8.78204 -9.548292 -28.84149 3.795179 6.266262 2.351412 -6.364896 14.930336 31.179928 7.710116 21.356194 18.206776 21.044462 -13.94108 -0.90132594 1.4518994 -6.667106 -18.804125 4.384044 -23.909567 8.849211 32.88951 0.4652359 0.669037 7.3288574 1.8054061 11.710176 -11.369613 6.345765 2.83066 -25.084618 11.986937 -1.6479981 8.567646 -21.361917 21.24952 11.851175 9.410118 -13.682039 -6.6686473 3.5921628 24.344885 4.9057693 -3.0684807 9.214333 4.3349743 30.329075 -22.982092 -0.7034678 2.6794558 19.789232 -1.2826465 -9.444257 -3.554513 12.499651 -1.3675233 8.607896 10.425822 16.215078 11.162551 -18.540333 -2.1653404 -11.545498 6.669585 1.8901885 1.7994739 14.530866 31.28072 -23.601881 -0.91609305 -26.891989 -10.434523 12.533489 0.01829356 -15.165312 13.20072 22.415813 26.046457 36.642715 -0.60213655 -18.840878 1.3496921 24.962055 -47.778915 40.085403 32.835876 -11.378616 35.112007 25.681 -11.580609 -22.925266 22.287218 37.123398 -6.464644 14.104475 -0.06735243 40.24238 21.989609 -5.0965433 -4.768526 9.873629 21.521261 37.818913 -42.58304 -12.806655 39.897087 -34.42663 1.0968959 14.650002 -2.9648216 -35.33279 7.4336166 -11.955251 8.3639 17.481762 31.724745 42.53519 -16.384644 -26.634933 9.45887 -23.575876 -15.821254 22.702257 -7.3918705 30.988445 26.662235 -18.779636 5.256862 6.4133825 21.011982 10.602188 -1.3403475 1.3030338 -2.8611803 39.191307 11.198626 -12.192374 -9.938189 1.1945207 1.5956241 -11.68039 -2.7569745 25.28718 4.786467 -6.7677965 -7.4929476 8.60187 7.712683 16.749525 24.856663 4.5165243 -7.098176 0.070985645 16.552612 11.096854 1.4396883 6.547788 2.7686512 -7.333456 -7.2138524 15.173492 13.905077 8.193771 -5.4773784 3.4256377 -11.620904 15.139939 7.473162 -1.9860492 8.72175 12.152421 -10.121079 6.377143 6.4099402 -3.1701596 -1.2369645 19.907488 -7.9594173 -9.282348 5.246033 -16.480719 12.327331 -38.168243 -1.8486891 -17.638405 -2.420837 -4.574124 6.5902004 6.348807 14.678883 -7.958661 -12.268246 2.1524973 1.882259 30.986256 -8.03375 -14.85403 -13.165616 1.4836097 -2.9061136 1.4965551 -8.622227 10.389991 6.6566157 -1.791353 -8.755338 -9.203995 17.716337 25.382076 9.731746 3.7515528 3.7165039 3.751085 0.024718046 17.325672 -24.638006 -18.512741 -10.938994 2.5000591 -15.0092 -10.717003 -8.34136 9.282349 -1.6833798 18.940119 -3.501291 20.360659 -9.461364 -8.163705 1.9907669 11.110894 0.3496211 16.335403 24.734272 -4.759722 -9.837353 12.529476 -5.1213427 -8.071607 2.8480585 -13.684504 3.8809354 21.268429 2.6245024 2.1507556 -12.841354 17.738928 6.5148907 18.295097 -2.0006208 20.082907 -6.091805 9.02973 -16.9282 2.2198548 9.592393 6.787824 8.796061

Leu-Asn-His is a tripeptide composed of L-leucine, L-asparagine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-histidine.

-2.693266 4.606105 -1.0353355 -8.496314 0.8924438 -11.135287 -3.3968492 4.326513 -4.016669 0.40291694 3.6193845 -9.776451 1.6127486 -0.6593276 -1.5321633 -4.2104816 -2.3869872 -1.2168407 -11.33204 4.9549127 -9.357106 -5.1683936 -3.312845 -6.626835 -3.8131301 1.720358 3.086147 5.094321 -5.179642 -7.7906303 1.2270432 -4.6116796 0.53498846 5.9005227 3.3893082 3.6875446 -0.75692356 3.9622529 1.0777481 8.817855 -3.1140294 -0.9004034 -3.0032902 -1.4220974 -11.715674 -1.6842057 1.0305412 2.7682512 -2.389276 6.6328526 5.7878747 2.8290565 1.4041901 4.5104628 4.089568 -1.409511 4.4065366 -0.08676027 -3.1407137 -4.413302 -1.8227252 -5.212264 8.264832 5.0689096 -7.641885 5.0793157 5.540907 4.2071652 -0.45953918 0.9969709 0.32735577 7.818947 -9.007621 -1.9518988 -5.042635 0.9023457 -5.8983274 -1.2707813 2.6292484 10.29135 -6.4926753 -2.4657545 -2.9363718 7.294095 5.221567 -3.6666093 2.7734144 4.3368664 5.985759 0.48840654 -4.161043 0.038958177 -2.877371 3.6239727 -2.1304893 2.7662835 -0.032535255 0.7587334 -7.140122 1.3951156 2.204913 1.8785465 -4.5308037 -5.2371006 1.3346245 -5.4182944 -0.9573885 -0.33930022 -2.124716 5.583464 -4.806352 -7.3424716 -6.553249 1.3680365 2.7767408 -2.5193813 5.6422358 6.2163873 4.3767815 6.704178 2.940483 -1.0890924 -6.9707484 0.2896 4.719349 -7.7507467 11.803309 11.352879 1.6065785 1.5739976 13.139152 0.6831003 -8.285322 7.3913445 8.114957 -1.5161145 -3.1462097 -2.8375165 13.996127 2.3117383 -1.3880821 -3.6647263 1.7016536 7.2991524 10.6853 -12.524923 -1.3339564 5.0702176 -9.381744 -0.046330884 3.392789 -0.03598234 -9.236352 2.149809 -0.6343926 -1.3319166 7.934939 3.9579122 6.981127 -5.501413 -7.5651393 1.8032898 -4.1413264 -8.413962 2.624131 -10.294939 12.41691 3.5489411 -3.6839333 -0.966703 -5.5652013 5.160192 4.6177254 0.43417525 0.11324763 -5.35493 11.463196 9.181465 -9.829595 -13.896004 7.4356627 -3.1123202 -5.093635 1.7720141 9.198524 1.7544283 -5.4714518 3.010169 4.42782 6.654494 13.507204 8.428727 2.478338 -6.3015747 -4.244156 0.63868773 3.1651728 2.2062964 1.7426234 -3.4350274 -3.2303257 -6.8948474 2.5480158 4.523466 -2.163815 -0.014219135 6.4401174 3.5034106 7.9828143 6.593953 3.299689 2.0701087 1.4417976 0.9480586 3.92247 4.3176627 -6.973442 1.7477602 3.1381326 0.5974658 0.67061245 -0.4617098 -6.4737625 2.1615613 -11.718473 1.0686206 -2.423034 -0.31889558 -6.805639 4.280021 -1.2007861 4.9620614 -7.4871535 -4.4456015 4.6594296 3.9298887 5.345899 -0.35407454 0.24502784 0.89613146 3.63979 1.3553216 -1.7590975 -1.6301768 3.7289202 -4.794232 0.32566965 0.17231043 -4.9137387 2.2507644 8.368137 4.40102 -1.9370217 4.8536515 -5.560926 2.750443 8.524309 -6.0305843 2.7957535 -0.82317245 1.1281974 -6.300951 -2.119819 0.97832626 1.0816667 1.6007609 3.6709614 4.7002506 6.9708176 -2.5979583 -2.5135956 0.0412706 2.6081808 7.0125947 9.397772 -4.698165 1.3920069 1.8472047 -4.0118675 -3.196115 -5.795741 -1.2690381 -2.1843095 4.745963 8.636513 -2.6202524 1.1481719 1.276021 3.1774015 -4.442078 12.371395 -0.6141267 4.8475943 -6.1242547 -3.0407484 -6.8627152 0.9485611 0.9701757 4.2838182 3.6322634

Cis-3,5,3',4'-tetrahydroxystilbene is a stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'. It is a stilbenol and a polyphenol. It derives from a hydride of a cis-stilbene.

-0.82355475 2.5384328 -0.6391094 -3.8425224 1.7732177 -8.033884 -4.8567433 2.270407 -3.3719687 2.3276365 9.6305485 -8.020363 3.750104 8.673468 7.542431 0.21308658 3.972458 0.751155 -9.396749 4.8454337 -3.581441 -5.422194 1.6311749 -6.8955283 1.5458723 -0.496692 1.7167999 7.9381075 -3.229593 -2.215674 -0.6312289 -1.8181444 3.0018044 3.0408387 1.0772518 2.8863537 2.6513467 1.7464321 1.059916 -1.8158753 -2.0700765 0.54101694 0.3809141 -5.91051 2.4184437 -0.95607936 7.2447133 -3.1063294 1.6885456 5.4834776 5.3294373 0.89824176 0.48245472 2.0956197 -2.7446387 1.666472 -7.237621 -1.6716748 -0.21654889 -0.89467365 -3.683016 -1.1097839 -1.0814902 0.9415727 0.4772296 -1.1909524 0.16273299 -0.12709117 -1.5143225 1.3228515 4.3816366 -0.3793791 -1.3118579 0.89075536 -3.3473 -5.0188665 -6.506404 9.167827 7.3253536 6.5691905 3.1504564 -2.863948 -0.71804386 -0.7116383 0.0005880594 -1.3418496 -1.9812859 -3.2185338 8.395036 -3.5017316 -0.39677188 -6.473011 0.34406835 -0.34488246 1.2892411 -0.52542734 1.6132667 0.4083608 -7.6606154 0.9319645 1.6466129 -5.7917247 -5.9607224 -0.99233747 3.4838605 1.8073418 -0.8476867 -4.216315 2.8866816 -2.2873483 -3.2801626 -2.5242205 -2.3586144 -1.8645282 5.864762 -3.636732 1.8400493 -0.26662868 1.3648269 6.700272 3.9551198 -1.0313694 -3.4949803 -2.5241988 8.084621 -6.384334 2.9265966 5.887003 -3.1782556 0.72862774 1.2132273 0.031754285 -7.1943107 -3.5886002 7.2721295 5.435239 -2.1165888 -5.4073668 3.6001596 6.1035705 -2.6747026 0.7530168 -0.77683765 2.9267626 8.569569 -7.9004717 -2.427941 0.000106841326 -5.199037 0.99347603 7.389741 -3.3291306 -11.988708 2.8751163 -2.5347507 3.042567 3.276274 0.33665487 0.050752655 -6.803881 -1.6155969 0.04635127 0.38391507 -2.8080385 8.230233 -1.2301022 8.080091 3.9379146 -1.1716208 -4.753213 -0.9981997 2.4876072 5.509222 -1.1100934 1.4800936 -1.0118271 3.9011123 -0.80805475 -4.0790977 3.6164596 4.5367813 -2.336999 -9.007383 -3.7911825 3.1972861 -1.9391041 -5.9570484 0.7995077 -2.2494476 1.8410738 5.7825003 -0.39415658 1.342185 0.6367249 -4.9219265 0.9548767 6.136645 -2.0050442 -0.23127177 -1.5769812 2.9758856 -6.86112 2.727493 1.5142381 -1.6694491 -1.8766731 -0.6777706 -3.551014 5.3811536 1.0751109 -0.8126502 6.2508764 1.8347418 -1.711844 4.107621 -0.3694108 -0.83502585 1.6862142 -0.7286028 -3.863824 1.8643916 -5.7223377 -6.702299 -1.5951236 -5.1457853 -0.23364933 4.240123 -1.7719815 0.08046037 -4.070554 4.025095 9.032621 3.0817037 -2.423985 -4.377531 -0.8200541 -3.6050537 1.0180185 -0.20085788 -3.4320025 0.1721983 -3.5058572 -2.11115 0.071760714 1.7363825 -0.120968096 -0.20672655 -0.26603636 -2.2329617 2.4820673 1.1930083 6.8556314 1.1128743 1.3169833 -3.219854 -1.5585595 2.7235062 -3.985203 -0.44347942 -5.1291556 0.49391937 -5.7713394 -6.549849 2.1661572 -7.7330704 0.64756036 1.4484649 0.50163496 1.15622 3.990006 1.6853998 -3.1762977 -0.63181967 9.0605545 5.2556477 -1.9948747 3.9698663 6.64815 2.6218011 -0.6439759 -7.2094054 -4.677943 -3.5018675 5.640435 5.636381 -4.3351893 3.9745462 -0.2326343 5.3820953 3.040198 -0.25385505 1.1755774 4.0206475 -0.16709305 1.5602901 -3.9926453 3.2743347 -2.5843172 2.4687493 2.6955488

Trilostane is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid and a nitrile.

4.9071183 4.744864 -0.7261263 -1.397751 -3.9156232 -3.788577 -5.770899 -2.7866788 3.3149493 6.3525934 6.924653 -4.9083953 -1.4829687 8.7935705 1.3010633 -0.39525452 11.783889 -0.85019207 -11.645123 5.2307386 -2.4294286 -8.196388 -7.485528 -0.012342855 -8.170991 1.8560022 -0.17197171 12.933384 -0.15545583 -5.8607 2.8175788 2.2459016 -0.51096106 5.624038 10.63793 -1.9738141 -0.43407106 4.8423314 -2.7933512 -2.4812932 -6.090214 2.143981 9.457684 -3.4995112 -1.1465062 -3.0772955 3.3126433 -2.5811694 -2.7690332 3.9541943 6.3099475 -3.4057505 4.5986457 -0.28629696 0.36839938 8.477153 -1.0076396 6.4835806 -1.6179086 -0.6235713 5.429459 -7.622309 -2.829809 11.243422 -2.7774353 -2.679166 3.5381422 4.113795 1.4993035 -1.7583925 -4.996762 1.5550404 -5.404348 -0.7210667 3.3049076 -3.754854 -1.2605743 9.369762 4.64109 5.483858 -2.162041 -1.8269085 -1.9596735 8.38342 1.1265231 -7.0136175 5.4106436 -4.1333475 11.0476 -3.4015188 4.508786 -4.549209 -4.4727006 1.1424996 -1.7269086 4.68358 0.40396845 1.5304879 -3.8772366 -0.7411219 3.7400904 -8.9668665 -8.195919 1.3111216 6.3251863 5.7453694 -4.5190034 -5.6035104 -5.6437593 6.428007 -6.6162634 3.9083424 6.8508787 -1.5075656 8.841753 -5.0681224 -1.5565763 -1.5759829 4.7762647 7.764052 2.3365808 1.4877172 -3.9067638 -2.7395797 7.8046584 -10.062941 8.919366 3.4957273 -4.0468125 8.506945 0.96195316 0.85108244 -9.602191 2.4196193 10.547904 2.9085107 5.113822 1.9489099 7.468411 7.278545 -5.251691 0.3792855 2.617986 3.4681537 1.1148446 -4.989427 -7.7211194 5.8924685 -6.0012817 -0.97989166 -2.3035078 -1.3803121 -5.5260634 3.6370363 4.5747037 -0.47756344 5.003736 4.335683 4.089382 -3.0297613 -4.603585 1.0753171 -5.406511 -2.2579477 -9.313307 -2.6093946 11.823948 2.4039102 -3.5562027 -4.2158594 -1.561698 4.004253 3.2625766 -2.2148545 -2.6853251 -2.8270206 1.0071268 5.5315566 -2.9861186 3.363179 -3.9603348 4.093721 -7.200202 -1.051193 5.1720963 0.8530132 -2.8580127 0.6643629 3.2657719 1.8868326 7.5044775 5.0905266 3.1619365 -5.3694115 2.9735456 0.9545164 6.7957497 -0.60291725 3.845712 3.0872157 4.752695 0.94677705 4.8705273 6.767676 5.2746596 3.9836223 3.1084032 -0.8305279 1.5519608 5.289229 0.1020717 0.66819125 -5.23355 -7.0927353 3.4484596 3.0855272 0.6656418 -0.7781122 0.9295423 2.9618757 5.6161003 -7.4337654 -3.0440562 -0.14867426 1.4036541 -5.84182 -2.6858985 -1.2838209 1.4715447 6.1273575 -1.1159915 1.0590066 4.5944624 0.35771462 0.37042442 3.221312 1.5528493 2.7030544 -2.287503 -8.162472 -3.3601928 -3.6144476 -6.226697 2.4008777 -4.2042327 -2.2382874 -0.22880244 4.1088877 -3.1993456 -4.2934866 1.7201552 1.1790112 -0.39511967 4.3667946 0.24412441 7.983793 4.4831243 -5.3489084 1.6340815 0.8801525 -7.262319 1.0988108 -3.4499116 -0.41277307 -3.7062159 -5.9438577 2.3140016 -1.537376 5.265639 -1.595828 0.14037067 -1.5850163 -4.1461735 9.515192 10.085354 -0.70674694 -1.8843483 2.1821818 -2.8229642 -5.153926 -9.93932 -6.0440354 -2.3668861 2.2462142 1.0162485 -6.81776 -11.80284 -2.263824 10.203162 4.3634725 3.227173 -2.3518834 13.871845 1.1165304 -2.6144867 -11.899877 1.6062623 -2.5896792 3.851407 5.9272237

N-Boc-D-4-HO-3,5-Cl2-PhGly-D-4-HO-3,5-I2-PhGly-OMe is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol.

-2.3487625 1.8749633 -0.3088575 -10.9344425 -2.9669826 -10.586308 -4.914171 2.2442625 -2.9295368 -0.32469428 12.468262 -8.061113 0.8398652 5.900137 4.711915 -1.4753728 8.108683 -0.76299274 -16.72483 9.478905 -9.1245 -10.067304 1.0419955 -9.422006 -1.2976927 -2.3972592 3.2718844 11.247759 -2.8792229 -5.370656 0.70603526 -5.325029 6.373937 10.595606 0.59274095 9.606269 2.9753003 3.4572515 1.4335234 4.277357 -4.6562605 -0.8804883 -2.803714 -9.244401 1.3232148 -2.7875001 11.047096 -7.2496567 -1.8304045 10.847271 10.699928 3.4112358 6.482153 6.310718 4.1255283 8.3026705 -1.907127 -1.1849899 -5.094852 -2.9877987 0.060608283 -4.3913727 3.380821 6.2668095 -4.4034243 3.2281623 6.652432 4.0412393 -0.80059797 7.985864 2.2253313 5.912688 -7.9389505 -0.11442384 -7.6523848 -3.0134125 -8.096678 5.7633004 11.617671 12.432437 -5.5451746 -4.3997903 -2.590427 2.1784062 5.6202116 -5.141429 0.16513896 3.3318934 13.99653 1.7471188 -3.7822433 -5.2264295 -2.0653505 9.174339 0.63759685 7.31943 3.0239148 4.656603 -7.3139973 3.342725 7.329046 -5.185354 -8.54141 -6.3388157 2.1811259 -2.813541 -5.4778686 -2.3684833 1.041078 5.565757 -6.9066525 -8.928132 -8.657295 0.71722996 3.4899898 -3.3011732 2.9568844 3.2225227 0.08184237 6.3222017 4.8150377 -5.6410284 -6.1101203 -3.9045172 7.7125397 -9.0258465 11.170867 7.657109 -2.6404295 4.3416276 8.213075 -0.43861613 -15.796064 11.042406 10.701392 4.8943458 -4.418278 -3.8283498 11.303839 4.999929 -6.7659626 -5.5279403 -1.5932726 3.6319485 15.405554 -19.050018 -3.2416766 6.0965824 -10.025746 0.55550396 6.164921 -4.14668 -15.014046 5.60967 -0.73688614 1.8650097 9.701625 1.7105869 -0.7691487 -8.0830965 -5.2373524 -0.13766031 -6.98202 -6.820952 4.481574 -8.84152 20.717402 9.405054 -7.2001634 -4.610535 -1.100195 5.3137207 9.133893 -2.3678277 2.914679 -6.393378 12.132677 5.728411 -10.728456 -3.1337287 9.527935 -1.7375567 -6.4210806 1.0919969 6.231037 -1.4835638 -9.791922 9.425127 0.9848201 3.4752765 9.036994 1.8460466 2.3256555 -4.5955906 -6.1441226 -2.7506282 5.3211703 -4.6303983 -0.5817298 -1.8142929 -1.1554183 -11.888976 6.597324 5.7411804 -4.7351174 -2.1502259 -0.40131438 2.614817 6.0450964 3.7079191 -0.8157644 7.069407 1.6061703 3.8831017 5.6343217 3.2058675 -9.422575 5.1439686 0.66625315 2.471716 7.9311953 -4.5625687 -8.139832 0.8154514 -11.497641 -1.7829055 7.5525756 -2.9727533 -0.10099122 -1.9181539 7.8602014 12.847577 -2.8413148 -3.2793596 -0.3299444 3.8161788 -0.24466923 1.054032 -2.8043072 1.5013505 4.8532634 -3.170427 -2.0692255 -1.6929582 3.0104344 -1.5709709 4.1862726 0.35738528 -8.885166 2.5344527 2.8386376 12.095673 7.0130973 -0.13213153 -10.57112 -2.3385077 5.03845 -5.954999 8.976503 -2.7730088 -1.3004589 -4.698787 -1.5016632 1.3390303 -5.162942 -0.65356505 0.96409386 5.3449783 7.2569594 1.2132101 5.573888 -5.6720333 2.2425807 12.708322 15.226014 -10.029586 0.34676278 6.2668676 -2.6272726 0.42884064 -16.279058 -4.9241114 -12.433418 8.015414 10.766521 -2.0282845 4.873933 -0.018306762 7.5789495 -1.7031264 10.486516 0.26770747 10.344366 -9.625186 1.1530412 -10.004263 1.202162 5.66833 5.5623703 4.307552

Sulfinoacetaldehyde is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-).

-1.3509281 1.3869894 -0.5694217 0.7374944 0.07340473 -1.2242539 -0.0069282744 0.96603096 -1.9631474 2.5878859 2.169679 -2.0118961 0.69029844 1.6274819 0.35189843 -0.9630488 1.2807086 0.03622338 -3.654489 1.2951586 -1.7672131 -0.39140564 -1.265276 -1.5559707 -1.3218843 1.5395899 -0.15577954 1.5737219 -1.1577036 -1.0177408 -1.5184193 -0.6075625 0.32673678 2.3564036 2.3704545 1.4742112 -0.8185201 2.133575 0.9825811 1.3018397 0.10397598 -1.9820698 -1.3945735 0.7499662 -2.338869 0.6238172 0.8704761 -0.3356251 -1.5630274 0.8588352 1.1373732 0.4390678 1.8645489 0.70736015 1.3596087 0.55301255 -0.78690517 -0.0090876445 -0.8936697 -0.7749786 -0.274958 -0.6625012 0.872092 1.100177 -1.2824556 1.2300309 -0.001777105 0.80872583 0.65941757 -1.0485605 1.0691333 1.3467777 -1.6988684 0.4581787 -0.7755544 -0.50057673 -1.2433282 -0.09828344 0.7809396 1.3264905 -0.7854144 -1.0379726 0.09288748 1.7216566 0.12644449 -0.48011443 0.12164633 0.9102667 0.25101468 0.3029548 -0.79793173 1.263654 0.048398376 0.7110087 -1.4802753 -0.9708234 1.0571437 -1.1625874 0.32019958 0.041686 1.3795965 0.5545106 -0.891845 0.03503616 -0.68781996 -0.018035375 0.63808674 0.39510033 1.2648194 0.9849061 -2.2547832 0.13597146 -1.7343683 -0.63055426 -1.2134023 0.23158695 0.15378597 0.0013090568 0.6728529 1.4320443 1.7489542 0.20828003 -1.2558879 -1.8510306 0.59464765 -1.9398764 2.6348612 0.48686665 -0.8459754 0.88168675 1.5811734 -1.2155422 -0.3559516 0.79142493 0.5481597 -0.6476822 1.1091442 -0.8561747 2.187201 0.6494121 -0.9632793 0.06745803 1.744961 2.6169116 2.303246 -0.4387213 -0.5553068 1.7624093 -2.1966145 -0.3637647 0.5386699 -0.63324535 -2.0000718 -0.3466087 -0.32519183 0.13362536 0.9527109 0.3031649 2.1260772 -0.46913302 -1.2381053 2.095425 -0.5001016 -0.43451938 1.9076262 -0.48830056 0.72216654 1.5569402 -0.4482606 -0.4893815 -0.2642195 1.4189405 0.61515605 -0.6725043 0.7611714 -0.69395125 2.786808 0.06243024 -0.43241885 -1.3408759 0.3133009 0.25666958 -0.83899 -1.0457133 1.8167963 0.014674887 -1.8186636 -0.6314479 1.8903427 -0.06370512 3.0632603 2.4252012 0.92945874 -0.69281757 -1.279886 1.4284918 0.5295316 0.78829634 1.1083359 -0.5220466 -2.1370206 -1.0624943 1.5185702 0.8257031 -0.073779315 -0.19641781 -0.5881796 0.13932812 1.3082604 0.7697622 -0.9866549 2.1808305 1.322101 -0.8923768 1.1413444 -0.35708162 -0.24030897 0.4674146 0.98920184 -1.1537542 -1.0106294 0.6806638 -0.9198625 0.98511225 -2.1610966 -0.26066568 -0.29375643 -1.0113955 -1.3806574 0.68530095 -1.0289333 1.2634853 -0.48198462 -0.89006424 0.6407715 0.51701 1.0156703 -1.2367129 -0.4385761 -0.5862807 -0.20331094 -0.37562138 0.6266084 -1.3727053 -0.49519256 0.13589 0.08029636 -0.066802055 -0.7784588 1.7229791 0.6384702 1.181626 0.2600788 2.4073102 -0.102069765 -0.14097844 2.1150494 -2.696572 -0.16114709 0.05132994 0.09050566 -1.2875708 -0.84122753 -1.4986249 -0.02274175 -0.002373822 2.6613915 0.5143087 1.9920714 0.6368201 -1.1775701 0.32324868 0.91404396 1.0585521 0.7186289 0.5015172 0.69658434 0.6204674 1.3484017 -1.3438877 -2.4324882 -0.88588756 -2.2428832 0.11750965 2.4916632 -0.24609584 0.41696805 0.027309459 1.8259795 1.1050361 1.820373 -0.9013813 0.55221504 -0.40493256 -0.11442843 0.32446685 -0.12622902 0.95268166 1.3021239 -0.12886716

Benzyl cetraxate(1+) is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate.

1.686657 7.171513 0.6082277 -6.436021 0.87271816 -8.256603 -8.6990385 4.3162794 -4.1763706 4.806679 5.1982493 -4.8983226 1.2985195 4.7735014 0.91983193 -2.592845 4.679694 1.743393 -7.5158925 5.0599055 -7.2338715 -1.7804942 -4.7142315 -9.21575 -2.4394374 -0.035969526 0.6993134 12.002702 -4.1124854 -4.5054197 -0.8569141 -1.4374789 0.80301154 3.1525142 3.0691433 2.473242 2.0516121 5.6620193 -0.24299854 1.9051679 -6.0714045 2.1106842 6.483355 -2.940749 -4.548492 -4.814659 7.1475925 -2.2457213 -3.2059247 5.3674145 9.960471 0.31525016 4.1082926 2.5729342 -0.5333426 -0.9637065 -0.7150002 -3.8664532 -5.206179 0.80701995 -0.89871556 -2.497413 -2.056511 5.7286367 -0.97967494 3.827173 -1.5605791 -1.8163544 3.7354016 2.374425 -1.6756885 5.487574 -3.754356 2.3227782 -2.231224 -3.9593718 -6.1342654 8.702585 4.564297 7.5222845 -1.9855773 -4.462511 1.4415262 1.8595536 0.69669175 -4.81927 4.589734 -0.9495735 11.428431 -3.6969612 0.7433896 -4.3735404 -0.5796067 2.9149718 -1.772765 0.033615135 -0.17354187 -2.1883478 -5.427369 -0.67833126 0.08035512 -3.521613 -7.895852 -3.6956034 3.1369712 2.7349675 -1.2239149 -8.690447 -1.1010112 6.896653 -3.5001657 -4.3898516 -3.883297 0.071295545 7.036146 -5.5321198 4.4002423 1.5446649 3.4938657 5.5250063 2.6488092 -0.0740505 -6.7936535 -2.8940148 9.2665615 -12.565021 8.703137 7.819889 1.31172 3.9472659 9.44631 1.1167843 -9.312875 5.2354307 8.6719475 4.314507 0.07092038 -1.3551873 6.1189156 5.401315 -4.350604 0.56582165 0.15366264 5.822386 10.111583 -9.783081 -1.5601745 5.9936275 -8.120946 4.52962 8.118038 -3.3249927 -10.27901 0.6352361 -0.7307108 0.79983526 6.6963434 3.863646 6.824628 -7.4331694 -9.260216 -0.357104 -6.0945015 -5.6006308 1.5128309 -5.556185 13.476595 4.971983 -5.675724 -0.6415415 -0.07054438 0.24369724 6.176374 0.08821474 1.7442833 -5.5414867 5.708032 2.3987179 -8.752491 -2.3538373 8.701028 2.2062545 -6.655401 -0.34114993 5.52328 0.81255853 -5.1300044 1.9096106 -0.49400982 2.9270988 9.453766 3.0077646 1.5376263 -4.265379 -5.449467 -1.1417152 3.7595491 3.5686452 1.7446973 2.183434 -2.9324381 -8.050307 2.6173396 5.973106 1.8839163 1.6738623 1.2683413 0.9578118 4.6101375 7.1413426 -2.588924 4.185997 2.0339649 -2.0094876 4.36373 2.886075 -5.6405187 -1.3364315 1.3893828 -1.8779728 4.5687475 -6.075135 -8.560179 -0.32509845 -8.724596 -0.038057998 4.1117153 -0.58516496 -2.9470704 0.053214706 0.89189017 6.621461 1.8191148 -3.8623314 -1.2868242 3.2869813 2.558712 0.82539564 0.53486884 0.28395835 -0.41174036 -4.3221946 -2.8058634 -0.14267191 -2.2684546 -5.1187196 2.877517 2.216904 -6.278461 1.8499451 3.3835278 4.8948016 3.1722493 -1.304546 -3.8209577 2.0774167 6.457032 -9.012827 0.7135623 -5.241535 -1.6913605 -2.8768084 -5.3853297 -0.49400103 -6.1120753 -2.792322 -3.0441306 0.20710588 4.327375 3.9430432 -1.3953712 -1.4937605 1.8842635 7.865662 13.108619 -3.9664829 -0.23920599 -0.47689116 -1.6189659 -2.4066553 -9.419141 -9.4097395 -6.70174 4.138338 4.3199205 -4.430504 2.3407724 -3.5224857 8.395278 0.8451536 4.708527 1.0414388 10.514089 -2.0615375 3.2886276 -8.368184 2.7569304 -1.9135693 1.1797421 7.7738795

(6S)-6-hydroxyhyoscyaminium is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of a (6S)-6-hydroxyhyoscyamine.

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Cladoniamide F is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol, a lactam and a secondary carboxamide.

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Beryllium sulfate is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+).

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3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.

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6-hydro-beta-NADP is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NADP(4-).

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6-de(cyclopropylamino)-6-(3-isopropoxyazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.

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Bunodosine 391 is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of indoles, an organobromine compound, a monocarboxylic acid amide and a L-histidine derivative.

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9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a diketone, a dioxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate. It derives from a hydride of a hydrindane.

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2-methylpropanal O-methyloxime is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. It derives from a 2-methylpropanal oxime.

-0.48321357 0.45208624 -1.5242966 -1.0953892 -2.1534078 -0.76242495 -1.2514952 -1.5184195 -1.7930552 1.3086704 2.4244425 -3.0755076 1.085268 2.4037313 0.61464363 -0.34181103 0.41883838 -1.3158811 -3.9792585 2.0380726 -1.2971379 -0.19102223 -0.3575659 -1.2481029 -2.6732385 -1.2129312 -0.36020958 3.3307 -1.303362 -1.789982 0.6590678 -0.31859395 -1.1966751 2.265555 2.8178065 1.5522797 -1.1932614 0.27216408 -0.34702438 0.18539311 0.50993955 0.9892137 -2.4121492 -0.61931765 -0.6423695 -1.8649647 1.4941112 -1.5932201 0.27516 1.3617029 2.2039871 -0.33331296 0.60630745 0.90793836 1.3530908 0.18725732 -0.29535416 -0.03521873 -0.8275002 -1.5083867 0.055615738 -2.4405186 0.9088659 3.500456 -0.6334627 0.21500275 1.6570762 0.77299386 0.20173076 -0.19729133 -0.053691342 1.8026556 -3.0822787 -0.15003066 -0.91848946 -0.4330136 -2.94849 1.5762322 0.97703016 2.942271 -1.2253522 -0.024716616 -0.9411166 2.3442118 0.2544406 -1.4927949 -0.17107186 -0.3956392 3.9096496 -0.7337912 -1.6275386 -0.26788887 0.32726252 0.797815 -0.12177993 1.8179255 0.6134581 0.31888154 0.5685219 0.3684459 1.0149993 -0.7080587 -0.7671 -0.65471447 0.34694657 -0.013372451 -0.18098195 -1.0208838 -0.46483797 1.656071 -1.3127743 -1.4552507 -3.462325 -0.43201125 -0.16702911 0.038959347 -0.040440902 1.2997231 -0.13209684 0.49275005 0.9110216 -0.29597038 0.8200562 0.7939633 1.0407414 -2.6624153 2.7782276 2.0917783 -0.32314718 1.219573 2.231134 -1.2007259 -1.9036542 1.3687131 -0.7210541 -1.3717502 -0.5526901 0.45898724 2.0655735 0.16561595 -1.8674061 -0.17448273 -1.6179748 -0.33721215 2.0550816 -3.3719625 -0.93281776 1.1110281 -1.803933 -0.25061488 -0.7278615 -1.1140864 -2.1381097 1.6454546 1.2461814 -0.45523608 -0.58920133 1.5381296 1.8089582 -1.1359274 -1.7210609 0.33443916 -0.3300493 -1.0687766 1.1314421 -0.09303695 2.408621 2.3281991 -0.8128159 -0.47525644 0.44244373 2.7262938 -0.15842263 0.85782063 -0.8946134 -1.1359131 2.2253466 1.9007118 -1.821297 -2.7723956 0.75844824 0.62100345 0.04478106 -0.22522144 1.0959578 0.36186698 -1.6100932 1.0804056 0.46769324 1.3280395 0.87853813 1.3845929 0.97637266 -1.578574 0.6690961 -0.42268777 0.9112981 -0.06425628 1.3614261 0.2533972 -0.13754141 0.37147772 0.8602342 1.4780794 0.041148912 -0.15439403 0.22463039 -0.33864796 1.4292797 -0.17151728 -0.3064213 -0.3374212 0.15741645 -0.08797693 -0.18784234 1.3653258 0.018453762 1.5486275 0.8494086 0.07023279 -0.3629276 -0.9334299 -0.051450297 0.04412669 -2.7462862 1.1745706 0.60952044 -0.18099324 -1.1869973 0.9966896 1.3571916 1.8825793 -0.6356841 -1.3905674 1.3570782 -0.08080719 -0.62753457 -0.7791574 -0.7601522 -1.0384725 -0.36304113 0.38831568 1.9756516 -0.69148743 0.07705544 0.46330193 -0.14052829 -1.0174637 -0.39654112 0.7881154 -0.23877057 0.37305716 1.2930396 0.47934625 -0.1912953 -0.003940195 0.17124848 -0.45578742 -0.026495276 0.7560374 0.1502365 -0.39802003 -1.9347336 -0.34666616 -0.050025314 1.0066329 0.4022799 1.3120528 0.31745657 0.21876743 -0.8286567 -2.0616295 -0.109601095 0.5701779 1.520667 -1.527895 1.2925359 1.4830117 0.9637687 -0.41272855 -3.0017982 0.2867059 -2.6478376 2.1696777 2.446341 0.23273982 0.35226548 0.49503565 0.49511164 0.6681156 1.3264418 0.07106951 1.7522485 -2.6348987 -0.4118428 -1.665944 -1.7760613 1.3512244 0.05025961 0.8591424

N-decanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. It derives from a sphingosine and a decanoic acid. It is a conjugate acid of a N-decanoylsphingosine 1-phosphate(2-).

4.4996367 10.410818 2.8127816 -9.767007 2.8741074 -9.579208 -3.9434867 8.516571 -7.5649395 5.6416554 10.770769 -10.715595 1.7402259 -2.3430128 -1.2390026 -5.528795 -0.322662 6.8733153 -16.092468 2.049991 -9.436031 -7.653197 -2.3592267 -16.127684 -6.152652 9.915695 1.8635881 11.295151 -8.204344 -8.393784 1.6083566 -6.2205687 -1.2582669 9.021964 11.520961 8.920123 -4.853216 17.556845 -3.4757936 8.264226 -3.710032 -10.791552 -1.9355898 -3.9943757 -14.72556 0.6971662 -1.7275342 3.947436 -1.651957 8.180024 11.292953 5.4203506 8.744131 8.079093 8.324433 -9.234276 2.192167 -0.45200288 -1.0618081 -6.856771 -1.2337425 -15.141582 5.1226716 18.332024 6.7547035 1.5447419 0.33969456 -2.5324674 5.422782 -2.5963185 -0.009744808 -0.56131 -9.218935 7.532767 -2.7517447 2.0688415 -4.4420605 8.159729 1.7826073 3.0074239 -8.987546 -2.8866634 0.7755567 9.917354 1.7034163 -1.5231156 5.9226384 4.0097055 17.247574 -8.063759 2.7629757 7.08103 7.6538687 -2.0497265 0.093122326 0.5213691 4.138745 -0.3093207 7.350745 9.344558 8.950287 7.246191 -8.213788 -1.9697086 -10.290299 4.6708956 1.392135 2.7082007 5.311793 13.02516 -8.797895 4.0422635 -11.552129 -2.6014466 3.1380525 -1.4959645 -4.614201 5.6478457 8.72858 12.802841 16.421204 5.1449285 -11.485979 0.44676578 7.4094124 -19.98806 12.284351 16.5026 0.20456922 10.326775 15.572667 -6.5766783 -7.2993 7.6372733 12.176158 -4.9469643 7.1397595 2.411536 19.738192 0.7995722 -6.8654923 1.1911299 1.4152926 8.144896 16.527294 -21.563656 -6.53269 16.38214 -12.983228 2.1845183 5.61372 -0.30103266 -12.053349 4.3081045 -7.0857787 4.8610005 8.845868 15.675015 20.998552 -3.0766764 -14.232238 3.7769382 -9.738333 -10.007897 10.952913 0.30258918 11.000583 11.02333 -7.9714646 8.406982 5.750818 14.70798 -0.38025168 0.02214931 -4.576102 -1.2946417 21.256132 8.5745125 -14.25871 -17.196125 0.7511195 2.1413665 -7.783028 2.6293993 11.399901 6.671431 -1.3455346 -0.85896826 7.1603045 11.035429 4.358553 17.91763 -2.1384866 -2.974164 -0.104836196 3.4156008 3.2490668 8.029959 4.90002 0.9672339 -8.802458 -2.1723647 6.4275947 5.396317 3.574442 -7.7632732 0.6353135 0.31118768 2.4554453 2.4551125 -3.9602127 -1.0447509 6.487924 -11.350759 0.29895088 0.60244864 -8.628145 -1.4551276 13.054892 -4.650269 -6.0113044 7.495156 -6.294409 7.3293533 -22.83642 1.6787163 -8.272224 0.9527884 -9.0483055 9.630924 0.18713433 3.203123 -7.6817613 -5.5137877 1.3278531 -1.1870507 14.654093 -0.6939897 -7.3860803 -0.59970826 -0.7173997 -3.530932 4.89496 -4.585195 7.465693 4.5646677 0.743544 -4.6105614 -4.606585 10.458657 8.715352 -0.18442316 -0.71276003 3.7046351 2.414291 -4.6165533 8.592376 -10.046002 -9.276904 -5.0219336 3.252971 -7.685384 -2.139165 -5.9140825 8.625147 -0.52858776 3.730647 -7.6992617 10.825048 -6.1722426 -5.963817 -4.123709 2.244668 0.080155864 3.637483 16.400238 -5.5758924 -6.779749 9.575 -4.296603 -5.0044575 -0.895347 -4.787848 -0.7243217 13.220812 4.033404 2.1957483 -1.7004588 9.487744 6.888623 11.803455 1.2771482 9.194919 -2.7975204 4.2834415 -9.309494 3.9113781 1.6191102 6.6164618 6.932445

Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-) is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp.

-2.9233074 11.421675 4.497268 -0.61193234 -0.6434939 -29.528118 1.5792432 -0.3551878 18.293089 6.750418 -2.030346 -7.120631 -14.541116 13.465902 8.490798 -4.0030346 8.196114 -11.903274 -35.07418 17.320242 -9.866247 -23.006 -15.665489 -7.1563396 -13.506555 4.1349463 2.980145 9.004126 2.7837448 -8.721919 2.8096395 -3.8409264 4.0709047 12.461018 25.543795 -0.554425 -6.075261 14.594562 1.7421427 1.6352506 -17.548132 5.5051274 -1.6888922 1.0391874 -2.1894686 -0.95287955 -1.1270416 7.1533704 -2.4280307 29.335686 12.595182 -4.5594625 15.770857 1.3498354 22.217411 1.9102169 -6.9509916 12.243532 -6.1287804 -1.0267463 6.4300833 -11.675138 -1.671517 8.589118 -8.475015 -0.3613462 5.985939 8.6098795 -2.007966 -11.467106 1.6021218 5.9762006 -13.667838 5.6432166 -0.09336734 -10.658526 -23.910704 16.912453 0.02988977 5.5962577 -12.129942 -10.365275 -5.496967 3.6376147 7.753306 -3.5941374 11.747863 3.5405238 10.773712 -5.175452 -1.6218213 -0.5545105 -2.030268 3.6040335 -2.8069773 -7.3781037 11.520828 4.959039 -0.64664537 -6.1779633 13.480939 -3.8461165 -19.963812 -0.348356 14.920719 6.1412306 -0.7101861 1.0662355 1.2496644 3.8263648 -9.903657 9.539017 6.2916613 -3.190466 21.875563 -13.576693 -4.9503636 6.1011124 16.279095 11.223001 15.418218 3.021674 -17.04726 -6.9624615 8.807129 -28.460903 23.400576 11.19654 -18.69043 10.437959 1.2949827 6.0485764 -17.482428 22.443138 32.22907 8.560517 8.2698765 -5.77116 20.308239 20.489317 -12.082903 -0.43132064 4.789536 5.109255 31.416899 -9.303851 -10.664245 20.938095 -17.402056 3.1741664 13.681809 4.9450893 -14.396608 4.4819474 -0.16963351 7.906312 27.492992 12.133467 25.394392 -6.5119233 -25.660872 3.0236206 -10.458266 0.19590963 8.55968 -4.7367206 40.806396 10.06105 -16.647873 -1.4884666 11.721951 15.909681 11.8814945 -2.309404 -3.929655 1.7302972 15.195676 17.020628 -2.33962 -1.2102791 -14.14287 3.635229 -15.542024 -1.2927023 0.8366647 -7.9249754 2.6095967 -10.281393 5.224525 -0.9280986 9.173409 8.043506 3.0117004 11.2665825 0.2682229 9.591767 3.2014604 0.8669559 2.797753 3.0299666 1.3342433 -3.3072944 7.8499627 20.486685 7.591448 -0.95935374 -3.005547 0.41146523 1.2449594 12.913251 2.8264918 -3.2024822 -11.38128 -6.180929 -7.4349294 10.942516 -3.44265 0.0012016036 6.1331186 -10.989102 -3.7010598 -4.7058926 -0.92980623 14.0700865 -6.542213 -15.844512 -13.140728 3.6555014 7.193728 4.5892797 2.2912261 5.4616156 6.07625 2.5048769 -3.7155757 0.57780385 16.463428 -1.7695625 -18.682758 -9.092585 -6.5227647 -4.5101895 -3.4782166 -1.4288923 13.132154 2.7463405 2.8712788 -8.564964 -4.0867558 -5.9452963 5.737942 5.773759 -10.662214 9.730504 9.957238 12.4883375 1.1390376 -21.944935 -8.098317 6.7905807 -11.841347 -7.6696606 3.2097492 -2.0254278 0.42941308 -5.85369 9.453536 6.5242023 13.238648 -0.8931647 2.5427191 0.61453015 1.1061801 3.0987256 21.430159 18.33803 0.19264396 -8.408128 9.2732115 8.780831 -0.39849183 -5.2454715 2.7128143 1.4732652 14.884845 -13.483843 -9.306345 -6.9563107 16.903727 5.751504 5.1351624 -7.8904595 25.359861 -2.1216679 5.0608697 -21.33692 -1.620741 -7.747839 11.033604 6.333744

Lotisoflavan is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan.

-1.9634845 2.70885 -1.4335836 -2.4077234 0.07396124 -7.29215 -6.3316007 0.07586026 -1.4324346 1.8961983 8.006646 -7.798644 0.8864076 13.242779 6.8547816 1.1250039 5.655888 0.6132343 -10.957319 7.001545 -2.3666341 -4.302573 -0.3447229 -6.097275 -0.49557889 -0.3052225 -2.0154364 10.177474 -1.2343183 -1.0764335 3.1615496 -1.6988206 4.866494 6.0014424 1.1799536 2.4745579 0.048912995 2.7181642 -0.9160196 -4.3227167 -3.438032 3.5201416 1.1603076 -5.755508 3.6225896 -6.4260783 7.7636333 -5.2582707 1.9121846 6.771569 5.7205553 -3.2287931 3.762516 3.3740687 -1.1085511 3.5349996 -5.8807645 -2.2118132 -4.0230227 -1.2437958 -3.3230538 -2.4258983 -4.2942996 4.6559587 0.49643934 -4.638025 1.6188202 0.88595235 -0.39869612 3.0343823 1.8693036 0.42312372 0.31298053 1.4030013 -0.9186202 -3.7616239 -8.2331505 11.329798 7.6744485 5.7464113 0.5176691 -4.0143914 -0.5867969 0.36995456 1.3692586 -2.9813995 -1.2835654 -5.7866406 11.682807 -3.9959671 -1.6855732 -5.5830956 -0.7984387 -0.5138328 1.224489 2.180108 0.8287763 0.95498705 -3.4698496 -1.0496812 0.7737067 -8.801845 -7.9800844 -3.299692 5.7640786 3.8351653 -1.4702977 -7.1770163 1.6971831 1.6142505 -3.7852376 -2.797916 -2.1252024 -1.1997377 8.733965 -5.176894 1.2974298 -0.60216653 3.2241044 5.1073833 3.8154783 1.012161 -3.3890839 -0.86275494 9.118349 -9.269445 5.863692 5.8265877 -4.708463 2.162067 1.3467002 1.4564065 -8.787012 -0.23921707 10.066891 6.420092 -0.2363443 -1.460602 3.3050995 7.1949015 -3.7374315 -1.0031688 -2.087087 3.2299597 7.2090454 -6.781564 -1.9001303 0.05785194 -6.4207344 2.9941065 6.139681 -2.3471563 -12.237886 2.8405333 -2.0859814 3.257642 6.5408864 -0.32353377 0.7783719 -7.7188683 -5.4499197 -0.7596093 -1.8607212 -2.6934726 6.219753 -3.4825492 9.941611 5.2896943 -2.4641562 -5.088287 -0.074852005 1.8054053 5.5891123 -2.600084 1.5897571 -2.3083007 2.8247635 3.2227404 -4.4666886 3.5372586 3.515486 -0.27214098 -7.952612 -2.8089297 4.697527 -2.3237698 -4.2393494 1.2353822 -0.1810669 2.9351861 3.5019207 -2.1897104 1.4131651 -0.08063921 -6.017134 -0.22047246 3.9136095 -3.6757946 0.047163427 -0.74573666 4.0150943 -5.221872 3.3454125 3.4759326 0.96648115 -0.019306287 -2.6332686 -0.88192564 3.6193573 3.2908485 -1.4496672 4.480757 0.09552716 -2.4730604 4.567046 2.1198332 0.05705314 2.8991268 -1.2877637 -2.4353848 5.2119093 -7.9885745 -5.6941957 -1.5809534 -5.229504 -2.7560403 5.4162292 -2.3536484 -0.07887775 -4.361315 3.5534472 7.420317 2.8929636 -2.5576186 -2.1378639 2.072217 -3.3434415 2.2301886 -0.76233655 -3.0819185 0.31650612 -5.4722247 -3.9811127 0.27400458 0.18309748 -1.8344245 3.5637977 0.0018612929 -2.154062 0.4048537 0.34884927 6.261243 4.5847373 1.4977595 -3.7318745 -0.45586836 2.5344994 -6.119116 0.032259494 -4.894529 -2.4687006 -4.972353 -5.4548106 3.567209 -8.608526 -1.2953571 -2.1936255 1.2722719 0.6825398 5.3153577 1.8681619 -4.4725685 0.5833696 9.398991 9.772899 -4.8360453 3.9461024 5.3157535 1.2921891 -1.1925384 -10.490934 -6.763905 -6.6159353 7.0800004 5.6835856 -5.724068 2.9115207 -1.4250615 7.539054 0.57791173 0.81855637 1.1240718 8.45758 -2.2437336 2.181044 -5.297376 1.1556835 -4.0836263 1.9204711 6.205905

Calpastatin peptide Ac 184-210 is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and an EC 3.4.22.53 (calpain-2) inhibitor.

2.5748818 42.941772 5.14072 -85.83345 -4.4118886 -86.053535 -19.466797 29.839527 -44.893353 14.097264 45.186718 -72.8493 1.4190749 -24.524475 -12.432495 -39.649704 1.5831604 -10.326452 -61.84058 38.358654 -72.65716 -43.18228 -35.522022 -71.120964 -31.97506 21.60529 51.9867 51.47611 -38.35276 -61.373226 8.992482 -35.39656 -6.9617786 64.9599 34.90978 38.599205 -7.841031 39.082146 -1.5991522 78.51089 -25.576923 -9.625637 -11.020416 -5.3145647 -86.1296 -10.809113 8.623297 19.207088 -22.619665 63.724636 56.27464 26.328661 6.8082623 40.93889 44.021786 -7.730388 44.073727 16.89334 -11.139234 -24.527464 0.061899334 -41.224194 61.25658 40.83628 -48.640106 33.520756 46.98151 28.069544 0.659633 8.303124 2.6045895 54.514416 -70.30347 1.672177 -34.957855 -8.108366 -48.258213 -0.23622033 20.721056 63.710022 -78.21993 -42.902084 -35.091385 64.01719 52.633858 -43.270588 4.420176 37.8751 71.14342 -6.135473 -7.3040504 1.161522 -15.855063 45.428696 -9.039264 21.343332 1.312574 -5.832211 -41.512043 27.161491 21.179825 10.869051 -46.98323 -36.53039 9.6774 -28.266607 -38.74005 -3.1984265 -12.414632 71.549446 -62.613754 -43.59549 -56.33047 20.446344 27.259003 -31.564825 16.828653 52.936024 22.604437 62.015816 31.295996 -3.5229037 -40.6872 -2.5545638 46.304367 -77.73949 98.95996 96.226845 -6.29166 33.734795 98.75626 7.028823 -69.41529 72.210014 58.253235 -22.99346 -22.767551 -7.4409456 111.31642 4.050768 -17.275028 -36.116463 20.612432 60.856323 77.884926 -98.0235 -19.306368 51.905533 -64.40042 -2.270158 19.6183 -7.058666 -42.204823 29.899515 -12.495443 -13.287033 56.853046 36.827778 69.96388 -39.20314 -90.76238 -2.7156866 -43.433636 -63.50037 23.51249 -61.726418 104.9082 37.934338 -48.831615 1.2478607 -30.822502 50.9156 23.350592 14.380183 -8.444726 -36.815697 95.87121 96.60912 -106.12995 -112.57876 61.111107 -12.895319 -42.397556 42.36999 57.245697 26.757227 -23.890652 16.645039 31.078136 65.51987 73.562 59.081596 19.497967 -43.567097 -27.98013 5.8282485 36.511242 30.020805 20.812698 -9.153201 -28.261528 -42.066776 20.438337 55.160046 -10.467151 -20.739561 50.95138 36.260315 39.778183 46.35079 16.88657 1.1032792 9.814722 -16.406643 27.577036 39.606297 -67.065056 -9.569304 26.30052 5.851645 15.799264 18.206734 -46.06186 19.97511 -84.26463 8.212436 -18.911459 25.00743 -62.590435 48.434772 -0.20818596 15.193425 -73.41188 -30.037807 34.390617 29.977386 42.714336 2.5812142 -12.582748 9.131632 32.42382 9.328341 -8.424543 -13.685944 20.983366 -33.97043 -1.6129748 -8.79908 -49.592026 26.70546 79.42055 32.609764 0.9406758 36.406273 -32.23537 3.4272501 69.78504 -29.327991 18.859268 -15.47224 15.913654 -53.665623 -24.867443 3.63471 9.521255 11.664284 25.556904 38.35272 66.81669 -29.581871 -17.066809 -5.500837 21.123863 43.039875 73.681015 -22.20601 -12.02772 6.611244 -27.90756 -13.107335 -55.49157 6.5090733 -7.612278 29.988174 65.72003 -2.439999 2.2110152 9.73336 37.825123 -17.961853 92.71599 -12.641919 57.297333 -38.90336 -21.708612 -74.48466 9.382052 -2.4125607 42.118057 30.68642

Cohibin C is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.

2.2200706 7.46405 1.0568944 -10.832952 1.2039552 -8.131096 -6.716948 9.776798 -7.2098036 6.849894 7.3611245 -14.944301 2.008399 1.9424932 -1.4979678 -6.782411 -0.80055857 8.552547 -17.288548 0.3927671 -9.009306 -8.397731 -2.30179 -19.926363 -5.0963993 13.0858755 1.3364096 15.205349 -8.9843 -9.781118 2.6754467 -8.502714 -1.8084806 9.689226 13.234915 10.009859 -7.3454375 20.749733 -6.5429516 9.552835 -3.2997484 -14.177641 0.22208686 -4.1789584 -14.276465 -1.5605364 -3.5285516 4.338006 -1.5140713 11.780761 12.057671 5.576517 10.691896 8.464081 6.800005 -10.366159 1.7752984 -1.8479348 1.1692225 -4.566203 -2.679445 -17.567495 0.6611267 20.216702 9.470102 1.3732501 0.21250165 0.49240226 3.8599384 -4.3905334 0.6207185 -3.3290257 -7.103551 8.926241 -3.1633918 0.31640467 -2.2819731 12.302333 4.749909 4.816174 -11.862211 -2.1368325 4.5148234 11.55024 3.8940637 -3.1518881 7.1748447 2.853477 21.23571 -10.042787 3.2339442 8.4643135 9.310507 -3.3970857 1.050664 -0.013751671 1.191728 1.5709863 6.143143 10.917026 8.172099 5.559676 -10.163963 -2.2067647 -10.099484 8.02701 1.6909401 3.4099345 5.4367404 11.996137 -8.11146 7.4885087 -13.547264 -3.86121 3.871762 -2.8807523 -3.4270408 5.511613 11.244008 17.222351 18.5038 7.0590744 -10.983522 -0.82755387 7.213923 -23.942999 12.60389 17.561272 -1.2348374 10.190807 19.279774 -9.325858 -7.223798 5.8114386 14.36172 -4.7409077 6.1945233 4.682325 21.216194 0.81809175 -11.432413 1.6305951 1.1504478 8.23652 16.85017 -23.21786 -7.7668285 15.6355505 -14.2971115 1.2934538 4.6995015 -2.3005483 -15.366625 6.3307614 -7.2220078 4.1635556 9.901371 15.463678 21.34722 -2.3137805 -14.5244875 5.661787 -8.003138 -12.400829 12.509562 3.468351 10.205744 13.828882 -6.7675524 10.339544 5.205765 14.962084 -0.97712904 0.59041536 -5.452954 -1.3499266 20.39695 8.699058 -18.492285 -18.956415 1.086014 2.207342 -9.658187 0.96876276 11.399854 5.466164 -4.1378884 1.8689559 10.948244 14.018391 3.8318467 19.563524 -5.6521087 -1.5109131 0.5368973 2.997232 1.4041659 9.492443 8.327006 2.965504 -8.81465 -2.0110636 5.374936 5.5231915 4.0695524 -11.408506 -0.20851089 -2.1113386 2.7317982 -0.11151743 -3.8897007 0.21692264 8.957188 -14.541642 -0.9376266 -1.4715775 -9.573324 -2.201224 12.53957 -8.403541 -5.660551 6.1579885 -7.4699893 7.6771884 -28.322742 2.261378 -8.575581 -0.5651638 -9.642356 11.541528 0.76597285 3.4357004 -4.7551537 -6.937463 2.755175 -1.7933384 16.97545 0.1522511 -7.262758 -1.315551 -4.4457355 -7.6739235 2.5594423 -4.2842684 7.018827 6.2883024 3.257558 -4.74641 -7.325458 10.530974 11.340248 0.5043244 -1.7042029 7.385385 2.1374667 -5.449476 11.443971 -12.411263 -11.236102 -5.674156 1.8367434 -8.574195 -2.9099941 -5.8518486 5.7829113 1.0576874 3.256733 -9.892958 12.608884 -3.6902966 -6.3534856 -7.079675 -1.5993717 3.5683188 3.1711347 16.963575 -5.2453694 -4.7019434 11.887529 -6.8870425 -11.791595 -1.0908581 -4.490422 -0.5346891 15.851198 5.1672087 -1.1731229 -0.93957627 13.257079 10.56476 9.695398 3.4575946 12.050597 -2.3712494 4.421281 -12.961341 9.725619 -1.9966764 4.2185655 9.749122

10-oxocapric acid is a capric acid derivative carrying an oxo group at position 10. It is an oxo monocarboxylic acid, an aldehydic acid, a medium-chain fatty acid and an omega-oxo fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-oxocaprate.

0.03277144 2.1543846 -0.38870272 -2.795102 -0.3667628 -3.0288787 -0.5966394 3.6225388 -2.8072588 2.6459093 2.2920277 -3.9546244 0.8523143 -0.78757334 -0.7322118 -2.6570606 1.1045238 2.7074614 -5.3303375 0.31673634 -2.1619492 -2.238941 -0.7476466 -6.0391955 -1.5752107 3.4676702 0.8760599 4.9196687 -2.791381 -3.3366306 -0.6383207 -2.4681268 0.53962976 3.949124 3.9052396 4.2197437 -1.7180545 6.7607565 -0.6815351 4.2663827 -1.2592969 -3.7946362 -0.048789073 -0.8643567 -5.6219664 1.2699893 -0.4244276 1.2402405 -1.2232876 3.0314512 3.3729692 1.6433984 3.4300396 3.0661626 2.0138843 -2.5885477 -0.47756374 -0.96957016 0.5031934 -1.554988 -0.37600824 -4.6678505 0.6310184 5.7753377 0.9683735 0.8042414 0.32041782 0.18901843 2.707644 -2.13022 1.2614528 0.5511993 -2.276834 2.5753553 -1.1423448 -0.46554306 -1.1219037 2.3653824 1.0210547 1.4683863 -3.534657 -2.2846146 0.33851972 3.4006982 0.85452026 -0.6658324 0.38589203 1.5736773 4.398645 -2.7698736 0.6076314 3.8674698 3.2512443 0.30920523 -0.06237133 -1.0013621 0.56783324 -0.9945941 1.7579092 2.0381997 2.2644234 1.6136323 -3.1124701 -1.3439449 -4.1508102 2.2800531 -0.1446044 0.4877145 2.2695181 3.5057309 -2.7258532 2.0579536 -4.8232164 -1.0817915 -0.32548493 -0.6026663 0.050937317 2.4863117 1.9588999 5.253186 4.880053 2.0673666 -2.6058362 -0.8876956 1.5461271 -6.963131 3.8084 4.940229 -0.5459404 2.3177857 5.425899 -2.9365854 -2.275975 1.4575186 3.1520321 -1.4101324 2.21691 0.9953013 7.9041433 0.6115624 -2.9128606 0.6170156 0.48021972 3.5588057 5.1913805 -7.4457917 -2.9720228 5.1825857 -4.542163 0.44559944 1.6710614 -0.802035 -4.7710786 0.93787444 -1.6561778 1.7141043 3.789656 4.399729 7.5323234 -0.72810173 -6.3291354 2.4056354 -2.1804974 -3.4493918 3.2986937 -0.532038 3.1320872 4.881665 -2.7952275 2.7791328 1.7560071 3.8174045 0.06699541 0.4526461 -1.2361652 -0.5352039 6.8752685 2.321633 -5.4539423 -5.689227 1.4285998 -0.46249998 -3.0782108 1.0639229 3.9189792 2.1916354 -2.1179361 0.12631534 2.2639391 3.6756742 2.575153 6.2054744 -0.36539057 -0.7627741 -1.029337 1.515692 1.835428 3.5284598 2.8709655 0.47805464 -4.663986 -0.4618108 2.0119052 2.2928278 0.29866275 -3.2273293 0.93760824 0.7815701 1.133297 0.6112849 -1.5015054 1.0996845 2.6979847 -5.363983 1.8301742 -2.4902837 -3.3609796 -1.639855 4.690986 -1.9165177 -2.0037448 4.0478272 -3.4422975 3.3287494 -8.003146 1.5734477 -2.325931 1.1698843 -3.7441316 3.318492 -0.21129528 0.4909078 -3.0073066 -1.883619 0.24710284 0.44459084 5.1564574 -0.7500645 -2.437919 -0.3383698 -1.169556 -1.2394522 0.77066296 -0.95769304 1.1226732 0.56497216 0.6315517 -0.56271535 -2.6301718 3.724855 3.9750865 -0.57504076 -0.95576894 1.8105016 0.6501577 -1.9353 4.1980004 -3.8884299 -2.872394 -2.032052 0.72355175 -3.9021266 -0.7077222 -2.2958455 1.0495063 0.4345126 1.7754046 -3.2122915 3.8065405 -1.6911834 -3.368808 -1.2083566 1.39199 1.9364597 0.18762672 5.22111 -1.8753182 -1.7221876 2.2724085 -2.568401 -4.3216686 0.21637891 -1.0300117 -1.6547115 4.100686 0.9352122 0.5330735 -0.42398348 4.1732116 3.2969124 4.304752 -0.04071354 2.8581932 -0.13881679 0.71487015 -2.6127818 2.629379 -0.32714608 3.326342 2.5664797

4-amino-4-deoxychorismic acid is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-).

0.7261114 4.800958 -2.851926 -0.22501197 -3.1663833 -5.525658 -3.6142764 1.9373595 -0.20898211 5.935167 -0.9444284 -2.413276 0.95124966 2.558837 2.0822258 -0.98442864 3.1600466 -1.536273 -6.3032837 4.9031515 -3.152433 -6.9951563 -3.7646685 -3.8117673 -2.6803074 0.18878777 0.2443553 4.333062 -0.59988284 -4.050095 -1.2267735 -1.5300819 0.92746645 4.1356745 4.188361 1.7707117 -1.0478287 4.072917 0.92316073 2.570652 -2.9092433 3.897773 4.015431 -1.1477873 -1.0030034 -1.9319316 0.699793 -1.1496779 -2.6462348 3.4969676 5.957629 -1.9666213 3.2847 1.7522627 3.7724328 1.3533068 -1.8764739 -0.28455436 -0.70003915 -0.7916666 2.1408432 -3.5639424 -1.3573816 4.3323383 -3.5966609 3.6269288 1.3697948 2.3046224 0.8779739 0.5025393 2.419027 5.185746 -5.1831293 -1.3021581 -1.2559736 -2.9105432 -5.1229076 2.7037714 1.8336635 4.572827 -3.2067966 -2.5113332 0.5250497 2.691528 2.2494054 -3.9201767 -0.0029936954 0.25775087 4.1824465 -0.68938273 -0.48810726 0.40033913 0.7680208 3.481983 -1.4027432 -0.20012775 1.7509773 -2.9937348 -3.7414315 -2.2638216 2.601999 -2.828331 -5.5029798 -1.8568347 2.1430962 -1.5222783 -0.89932024 -2.769842 -1.2707746 1.9342262 -0.024714775 -1.227872 -2.3463867 0.7260735 2.6179073 -1.6840957 2.421753 1.5631956 3.1214647 2.6376884 1.3674788 -1.8355973 -3.174095 -2.2596076 1.8563144 -4.131326 6.334127 3.06036 -2.8408942 1.4829981 4.596646 2.450368 -6.115633 3.5954568 6.8592906 2.6082706 0.108603135 0.13774341 5.9016123 2.9487646 -0.8417388 -0.7748324 -1.7827027 2.36137 6.6160617 -5.3987136 -2.03901 2.7010236 -3.5340474 2.456388 1.947461 -2.3368528 -5.063603 1.2541492 1.5405172 1.4658465 6.4482737 3.4957197 3.0148072 -1.723695 -5.0442233 0.43427032 -1.1571467 -1.3631134 0.28251028 -3.8000035 7.611591 2.95163 -5.593655 -0.29918364 0.36787254 1.7850298 3.5176256 0.6034878 1.4191276 -0.823406 4.056833 3.3674216 0.02466987 -0.33988678 2.9798472 -0.16977854 -4.409097 -2.2909732 3.047471 -1.6324049 -6.557643 -0.27673256 1.8947811 0.8716401 4.5755544 1.9824152 1.4110614 0.42229298 -2.015604 0.20747659 5.0178447 0.6408081 1.3548523 1.0981815 -3.736346 -4.4227405 1.7732162 4.232479 -0.5330069 -0.4021823 3.7144623 -1.7859619 3.5497446 4.2182636 0.17232668 3.1146224 -0.10215351 -1.9889599 2.942488 0.4728063 -3.7945468 -0.85150015 5.0598426 -2.460826 0.38089958 0.27835506 -3.5108454 3.8387551 -5.854086 -1.3488292 -3.0061889 1.9906083 -0.5209935 0.88483715 2.2801397 5.0896277 1.0208448 -2.6401787 0.29926646 1.4257573 2.8269563 -1.0499618 -2.8112803 -3.0797067 -1.0920455 -0.792418 -1.9035707 0.5015043 -1.2057549 -4.330008 -0.5539825 -0.7653965 -3.707712 -3.1090412 2.670558 2.463027 -1.2575302 1.9742349 1.8626387 2.0063179 3.0564127 -4.756446 1.9484131 -0.084313706 -3.143882 -2.1688893 -2.525825 -3.42179 -3.538353 -1.5130025 2.6235096 -0.017786503 0.61422366 -0.36243358 -1.6785655 1.9340843 0.669595 2.5565927 3.2535803 -2.6451519 0.07250481 0.23733865 0.1664469 -0.5955175 -3.5409179 -1.5506527 0.46012703 1.5541325 1.2824059 -4.508699 -0.9550927 0.16977619 0.35577345 1.062216 2.2697513 -2.9209502 5.060886 -0.41580194 -0.45047575 -5.349412 3.0263147 -1.326303 1.2128693 4.2437186

1,2,2'-trilinoleoyl-,1'-monolysocardiolipin is a 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-).

11.361416 27.251366 8.892494 -19.296415 1.8584335 -21.407934 -12.549734 14.055318 -15.671857 16.318533 29.554726 -19.657234 8.905762 -2.4608264 -0.006572172 -11.00055 8.005537 19.715475 -36.6303 5.9478188 -12.666895 -8.984151 -0.7489899 -32.906834 -15.806686 16.767775 2.0520728 32.739468 -18.447302 -20.098753 1.7724147 -14.893095 -9.690549 17.216013 34.24169 19.753975 -7.031603 37.645607 -4.2122073 14.619969 -3.877679 -23.044329 -7.628464 -14.098512 -31.870611 4.6638265 -1.695384 9.817045 -5.694851 16.861155 28.179007 13.550917 21.018463 17.470436 16.461779 -22.427692 0.2664182 -0.84918827 -4.561081 -15.146324 -1.8473833 -32.4906 5.3355455 41.826942 11.463817 3.4034827 5.393679 -5.9897957 19.70986 -12.050388 4.8635945 0.25228497 -20.0125 15.41323 -6.5418544 7.6761937 -12.951342 25.29505 10.349898 9.574704 -17.651176 -2.3694696 3.4650023 23.897606 4.804813 -1.6122892 10.851599 10.447884 39.50408 -24.37513 6.009322 12.076769 22.986082 -6.3612947 -5.101495 -1.6656331 9.924776 -2.267872 17.085958 16.143026 19.54955 12.5181265 -18.715858 -5.2022595 -27.257042 12.112372 3.4767573 0.3466733 12.441204 28.86939 -15.774046 6.0948725 -31.33055 -8.113392 4.387515 4.6253223 -18.339367 14.353441 21.491909 25.54957 40.255543 7.0403805 -12.985104 -0.32751894 21.782326 -53.907604 31.345621 41.696457 -4.6200576 30.920475 33.556362 -18.633 -17.315048 16.297249 31.081032 -10.582381 12.822745 7.3156323 42.97788 10.585367 -16.262438 -0.345668 1.6232158 14.927017 36.642555 -49.95833 -11.034961 38.435234 -30.238539 2.8877988 8.196396 0.29909647 -31.052908 7.1626353 -12.047252 11.763029 15.8947115 36.27399 50.057526 -9.797428 -36.387928 10.303883 -17.728893 -19.90893 26.450794 -0.28377333 22.237991 28.448254 -19.143238 21.44114 13.896941 27.729282 -0.7283612 4.3761725 -7.7281623 -0.51535904 45.98037 14.977979 -26.804138 -28.616037 0.9694987 5.6286683 -15.613431 3.3039856 23.388588 12.3214655 -4.5303936 -0.45348495 15.995903 21.436255 6.7792873 41.971416 -0.7023902 -5.126649 2.8297207 9.972921 13.811136 16.167858 10.91035 6.387094 -17.541273 -0.3492809 13.38072 10.544433 11.902225 -15.246062 1.7829916 -5.4599743 5.423928 4.4886084 -12.432252 0.7186868 15.1307745 -26.772358 1.1452633 -3.5977497 -9.586052 -8.62139 33.124947 -11.378687 -13.7608 22.091434 -17.808144 17.154812 -54.95183 7.604738 -21.8874 1.542608 -16.06169 17.89983 11.124916 11.018684 -12.094124 -18.11251 6.4869547 0.61621076 39.13648 -5.2686863 -21.938879 -9.227582 -3.129983 -4.376407 9.620535 -11.2586775 11.23108 10.443901 -1.6202571 -5.145582 -9.5510435 30.993359 22.554697 0.5957558 -1.910666 2.5966654 9.685656 -10.51365 22.769382 -23.868082 -21.91339 -11.059477 9.934904 -17.401438 -3.7526946 -13.836565 19.093458 -0.17422377 9.635251 -14.339557 24.69187 -13.590083 -13.832156 -6.2271004 4.0671444 1.1094037 8.121604 44.34486 -9.80969 -15.45619 23.623394 -10.337601 -12.803985 3.9126942 -14.220504 -1.8781096 27.660332 13.98229 6.281776 -14.023726 21.290758 16.298618 22.29271 3.162081 21.324467 -6.900258 15.433657 -16.270725 7.234165 2.714654 8.99635 14.657044

Docosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.

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5-O-desmethyldonepezil is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a cyclic ketone, an aromatic ether and a member of guaiacols.

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Kaempferol 3-O-beta-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.

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Ferrous carbonate is a carbonate salt in which the counter-ion is iron in the +2 oxidation state. It is a carbonate salt, a one-carbon compound, an iron molecular entity and a carbonate mineral.

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L-Orn-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-aspartic acid.

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Neothyonidioside is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite and an antifungal agent. It is a lactone, an olefinic compound, an oligosaccharide sulfate, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of a lanostane.

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1-O-(alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine is a glycophytoceramide that consists of phytosphingosine having an alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen.

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