CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
579,061 | 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid is a 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. It is a monohydroxypyridine, a 4-oxo monocarboxylic acid and an aromatic ketone. It derives from a succinic acid. It is a conjugat... | -1.9913383 3.3572989 -1.7528278 -1.1472301 -0.2321898 -5.5754323 -1.5731981 3.5778286 -0.6226363 0.70850605 0.9439659 -3.4131987 1.2402027 1.6305375 0.39854807 -1.6402099 2.1766748 2.1445045 -5.494432 2.8365464 -2.378652 -2.6759412 -0.6557279 -4.582476 0.33542728 -0.16795214 0.22711179 4.213786 -2.631447 -4.3402185 -2.... |
70,410 | Leu-Tyr is a dipeptide formed from L-leucine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-leucine and a L-tyrosine. | -1.3968314 3.5020657 -1.4453106 -6.356921 0.15950254 -8.406578 -2.2707672 3.0594358 -4.4281206 0.6801877 4.4370694 -8.304105 1.1516856 2.6787682 0.29123324 -2.4036996 -0.7638558 -1.0147548 -8.635144 3.8302267 -6.9355154 -4.7538047 -1.7470669 -6.612382 -0.96881807 0.14274453 1.7282678 4.9567475 -3.6848166 -4.8125076 0.5... |
439,824 | O-octanoyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is an O-octanoylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-octanoyl-L-carnitine. | 0.9354185 2.0271118 1.3412627 -4.5486827 2.5304294 -5.457754 -2.0508394 2.3327384 -4.1386156 2.2194488 5.3016276 -6.26129 1.0604613 1.3585614 -0.9370638 -3.772894 -1.7845354 1.3926122 -9.200671 1.1415155 -3.9093199 -5.3890967 0.3626993 -5.917011 -2.5621104 4.3605895 0.027641911 7.4929776 -2.9509094 -7.16028 -0.72573614... |
44,178,664 | Brevipolide A is a pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of phenols, a member ... | 0.80456215 7.7630363 -1.8952606 -4.5444775 -3.887323 -11.953505 -9.648284 1.9420223 -2.84661 5.722507 10.029259 -7.2238283 4.1599674 8.053758 3.5077863 -1.5177897 3.6602747 0.11091995 -13.234184 6.83222 -6.105939 -8.352332 -3.9943874 -7.8854694 -4.8592544 -1.1290537 3.1775637 13.696007 -1.9828855 -6.8521476 0.98659384 ... |
10,230,777 | Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosacchar... | -3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.3432... |
82,267 | Sulfamide is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms. | -0.6853687 0.48237464 -1.7241352 0.56559265 0.5529624 -1.9849553 -1.3047493 0.7513547 -0.031455897 0.5478341 1.4567338 -1.9824115 -0.678908 0.35047266 0.66741633 -1.864348 -0.41457015 -1.1651706 -3.5933554 1.7000865 -1.937514 -0.96328896 -0.13344923 -0.58433384 -0.27553043 -0.018140107 -0.8152945 0.26653576 -1.7257313 ... |
51,351,707 | N(omega),N'(omega)-dimethyl-L-arginine zwitterion is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine. | -0.09660846 0.6977196 0.6297475 -4.1328473 0.14344585 -3.0263894 -0.9237151 2.4745514 -3.482407 3.4871182 4.808762 -4.380384 1.520668 -3.8604164 -0.40958253 -2.8206108 -2.449914 -0.91369367 -3.76787 1.6032475 -5.5058165 -4.3171597 -4.3947024 -5.7781386 -1.4117156 3.0052385 2.9481444 2.056518 -2.3480859 -5.7401996 -0.63... |
11,470,243 | Nocardione A is a naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has a role as a metabolite, an EC 3.1.3.48 (protein-tyrosine-ph... | -0.56003124 3.999166 -3.829115 -1.7829916 -1.6616654 -4.473546 -3.679702 1.5614603 0.6860274 1.3005112 3.5837505 -3.848448 -0.101529926 7.8332963 2.458388 -0.94691676 4.6043496 2.2393763 -7.785339 2.4398491 -2.0208945 -4.8817315 -0.8896812 -2.139382 -0.014834002 -1.3594816 -0.74184483 6.482942 -1.3955911 -3.3869534 0.0... |
165,580 | Paromomycin is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spe... | -0.18628189 13.429823 1.2435845 3.120509 3.185266 -27.843382 -2.1836169 -0.72252667 14.138521 6.759904 -2.5502324 -9.049238 -15.737551 9.972618 4.607726 -1.8902836 7.1694913 -10.701595 -36.753483 17.456942 -8.58371 -20.222792 -16.102621 -6.105624 -13.9194565 7.4367356 -0.60945445 8.538016 1.7128836 -6.6906486 3.7409525... |
119,569 | Pramipexole hydrochloride anhydrous is a hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+). | 3.9045854 5.880545 -3.6897829 -1.565491 1.6608377 -0.22831297 -4.961782 0.990701 -3.5236576 3.5609949 3.292888 -4.391557 -0.027376592 4.876255 0.5318288 -1.1552027 3.6089263 0.2705345 -5.547046 3.3668928 -3.1779032 -2.4591768 -2.8143306 -2.3796282 -3.0494285 2.001806 -0.67170185 4.509892 -0.95474404 -3.1137497 1.691461... |
16,559 | Lenacil is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. | 5.075979 5.7404084 -3.6187143 -0.772008 -3.3428159 0.8354576 -3.2919965 2.309327 -0.3708579 0.60343754 2.8669584 -4.0544605 -0.58665574 10.434039 -1.9944578 0.986273 7.626045 2.0345643 -3.472618 4.45109 -4.695767 0.37076744 -5.4168468 -1.8088102 -2.9980073 -0.838928 0.4905405 8.551101 -0.11069397 -1.3398767 0.7463472 1... |
102,274,564 | Methyl 4,6-di-O-acetyl-beta-D-galactoside is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is a monosaccharide derivative, a beta-D-galactoside and an O-acyl carbohydrate. | -0.21351019 4.416288 1.202373 -1.1761633 -2.5031805 -10.369864 -0.91271275 -0.8729346 6.1839027 2.437169 1.5371579 -1.8966634 -2.5022902 4.314483 2.457874 -1.7890707 3.0244536 -3.0890846 -12.572087 4.9408307 -0.8283961 -7.15003 -4.447572 -2.4482634 -5.985037 -1.6831578 0.92904556 6.1005764 0.5618895 -4.0243754 1.571909... |
440,772 | Glutathionylspermidine is the spermidine amide of glutathione. It has a role as an Escherichia coli metabolite. It derives from a spermidine. It is a conjugate base of a glutathionylspermidinium(2+). | -0.9598842 5.214336 1.0546178 -9.583458 4.647619 -8.931276 -0.9794764 8.354233 -5.481689 3.9789548 4.445369 -8.058322 1.7417339 -7.800878 -2.7831883 -6.2661366 -1.1293128 0.3264798 -10.72843 5.6926 -10.298575 -9.447185 -6.8125896 -13.99339 -2.557411 8.984611 7.042269 4.350112 -6.0262575 -9.918191 -0.90956724 -5.662536 ... |
129,011,103 | 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, an aromatic ether and a steroid glucosiduronic acid. It derives fro... | 2.4006684 7.668669 0.021007702 -1.8200324 -2.4631867 -14.528229 -4.8383317 -1.8217903 6.0060315 5.267787 6.2867966 -8.246529 -5.7839746 14.414727 4.924275 0.9200019 10.562481 -3.9244685 -17.4844 11.7131605 -6.7813644 -10.299239 -7.9965925 -6.0068398 -8.782097 2.9104981 0.19165689 14.4839115 0.871322 -4.078748 2.9746718... |
70,678,917 | [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major specie... | -8.773083 23.233849 3.4824736 -27.001545 -8.079512 -57.54004 0.6528768 13.5671 20.051462 34.480206 22.266727 -22.365078 -6.031771 13.980338 22.034555 -27.477205 24.127699 -23.597826 -86.75794 14.3261795 -17.2261 -58.1746 -43.21188 -36.802467 -30.863146 1.242155 18.69666 58.9768 -11.123567 -37.18219 3.189748 -10.002295 ... |
86,289,269 | (2E,9Z)-hexadecadienoyl-CoA is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E... | 7.90886 22.834013 5.432782 -9.594324 6.8334546 -26.219044 -5.37993 16.680655 1.9266602 15.99439 19.867632 -16.517878 2.1760828 8.597967 6.3532524 -9.926166 9.322707 2.973823 -37.912876 14.480303 -19.768301 -18.055079 -18.090906 -22.223467 -18.488592 9.978401 5.298012 23.883194 -10.186521 -16.790012 0.28561094 -1.761444... |
56,991,460 | Asn-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. It is a dipeptide, a primary carboxamide, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-asparagine and a L-isoleucine. | -0.19220456 3.1999116 -1.132467 -5.031788 -1.1701931 -7.306342 -1.5421139 1.6923748 -3.966756 1.2016098 3.6007793 -7.9161835 0.4415436 -2.6841154 -2.5460606 -3.543656 -1.1918358 -1.8890618 -7.3177876 3.3518584 -5.6955743 -4.4757857 -0.9788101 -4.4676585 -2.580096 1.3776861 2.2608955 3.0453296 -2.6592085 -4.947104 1.087... |
56,833,465 | Longirostrerone D is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. I... | 1.7506241 9.072884 -6.0452094 -6.5547495 -7.395001 -13.216522 -11.997638 0.5831134 -2.1093905 8.40942 9.811596 -12.280597 3.6309414 15.270114 3.957154 -5.2119136 8.95187 -1.7941488 -21.240244 5.9666424 -5.8076944 -15.555951 -6.8287506 -6.4301925 -9.74265 -1.2101046 2.8743064 20.334011 -2.8055968 -10.124406 -0.24086787 ... |
91,972,244 | N-acetyl-L-methionine sulfoximine is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-methionine derivative, a N-acyl-L-alpha-amino acid and a sulfoximide. It is a conjugate acid of a N-acetyl-L-... | -1.9146575 0.609122 -1.2380639 -2.8997846 0.0011277683 -5.342795 -0.34838232 2.4904394 -1.4419613 2.3537111 3.5785587 -5.092501 -0.8733317 -0.49655464 1.0630213 -3.887883 -0.86141306 -1.5251254 -5.1021104 2.583933 -4.3838215 -3.06498 -2.9369602 -3.6129758 -0.7929749 0.51292706 2.6238103 2.4299293 -3.1547816 -4.169147 -... |
138,911,119 | (-)-(R)-19-O-acetyltabersonine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. | 5.0206966 9.349565 -1.0837278 -3.1081166 -5.4014497 -7.0119953 -10.09453 -3.2316523 -1.4086477 3.0665438 8.536559 -4.1820188 3.5420384 7.625573 3.2667828 0.8253652 7.6961336 2.696691 -5.636892 5.318883 -1.6248028 -2.0233052 -3.232724 -4.2315984 -3.4421625 -4.091498 -1.6046962 9.950373 -3.443944 -5.1565027 0.26069912 -3... |
131,708,324 | HP_dp08_0004 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyran... | -12.497247 23.429262 2.757291 1.6354616 4.114332 -87.23958 5.979925 5.369264 39.73934 17.259045 8.078233 -22.284588 -37.010715 23.74137 31.337671 -21.064651 11.131146 -28.910173 -84.21159 48.202774 -39.338375 -50.634586 -32.232384 -22.678297 -26.385988 3.8484507 7.7663336 23.237682 -11.705933 -14.172511 -2.6688364 -1.9... |
6,999,973 | N-benzoyl-L-arginine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and ... | -2.2198603 8.013384 -4.23301 -7.303325 3.4883478 -12.465268 -10.259603 6.002744 -10.428177 5.989285 7.3462863 -9.888282 2.1251988 0.04153082 3.1728473 -5.2031627 2.5699263 0.050994944 -12.299118 5.18859 -7.5859118 -1.1816571 -0.4713274 -9.817769 1.4813164 -0.15989906 -0.37267044 8.40412 -5.6769657 -9.596223 -2.5475972 ... |
71,581,250 | (9Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,11E)-octadecadienoic acid. It derives from a 9-cis,11-trans-octadecadienoic acid. It is a conjugate acid of a (9Z,11E)-octadecadienoyl-CoA(4-). | 8.822973 23.494701 5.328003 -10.144396 7.2912498 -26.374393 -5.4999456 17.86403 0.875336 16.541155 19.765 -17.547789 1.8412124 8.625288 6.0205646 -11.222356 9.488718 3.6074393 -39.360996 14.310699 -20.528887 -19.197556 -18.72706 -22.652353 -18.490074 10.523488 5.879781 23.70352 -10.531773 -17.351442 0.15564926 -2.18906... |
3,654,103 | 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other... | -1.0081403 11.024695 -2.8787313 -5.5793605 0.99808013 -8.512347 -15.622472 3.933938 -9.931115 2.4522686 8.519305 -7.7169685 -1.6130774 9.954697 2.3296518 -0.7990673 3.0289977 2.3901176 -10.279339 6.488072 -8.591813 2.2758074 -3.542234 -10.218134 0.7929424 -1.4855756 -2.1910148 10.455263 -3.5072312 -6.68208 -2.3001568 -... |
21,604,864 | Alpha-D-glucose 6-phosphate(2-) is a D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-glucose 6-phosphate. | 1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.702... |
44,558,863 | Gemcitabine hydrochloride is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast can... | 0.12204003 7.07774 -1.4213623 0.11520825 1.2538395 -8.484284 -5.121487 1.1536093 2.82079 3.647554 5.2838225 -6.8288875 -4.5951123 9.024569 0.5761115 -1.7936982 4.091858 -1.9864641 -12.890977 6.0257697 -4.6927137 -4.2311764 -4.0247226 -0.6986814 -4.4306636 1.3175931 -1.917337 2.792685 1.6318072 -5.6202435 0.16500078 -0.... |
53,493,850 | Nigerapyrone H is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as a metabolite and... | 0.096842304 4.9306083 -0.33864814 -4.4183517 -2.547384 -6.6805577 -8.598169 1.5976937 -5.265641 4.9343705 12.196428 -7.2324114 4.7702026 8.567993 6.30218 -4.6178 4.2456923 -0.5382843 -10.707696 4.2539682 -2.7109978 -3.2358425 -0.40872255 -7.5052757 -3.63498 -1.4891593 1.9485642 12.133346 -3.194964 -6.450598 -1.2784394 ... |
126,456,472 | (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihyd... | 5.277031 11.653984 1.3078468 -6.964125 -5.2424617 -8.07072 -8.198533 1.4829161 -11.481539 8.318939 14.713025 -6.46734 5.311024 4.702982 2.9595833 -4.1935587 6.4168353 5.5467997 -15.191463 5.003864 -2.777906 -3.8497148 -1.3075262 -9.322503 -8.202662 5.7468605 5.6428742 14.180224 -5.4787197 -7.0616617 -0.7508776 -6.82126... |
91,666,343 | Cis-sesquisabinene hydrate is a sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid and a tertiary alcohol. | 2.4128873 1.74667 -0.65857923 -3.9495215 -4.474787 -1.3623991 -1.4168867 -0.2864901 -0.11274097 4.8348317 4.9344273 -4.314648 0.17897585 4.9196925 1.7806345 -1.0199794 5.0801363 -1.3428158 -5.6233535 -0.19273865 -0.75648105 -5.277005 -4.556596 -1.3631395 -3.9349642 -0.008681849 0.59292424 8.816999 -1.0547243 -3.7256045... |
136,041,721 | 8-chloro-2'-deoxyguanosine is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound. | 0.90016407 7.4794517 -1.8817953 -0.12594008 0.6504318 -7.472877 -4.109422 4.1426573 5.796851 2.6905417 3.8134441 -7.2158866 -2.2568748 9.76448 1.4908487 -0.77157897 3.1323442 -1.1611688 -15.597279 5.130268 -5.0255756 -6.260697 -6.72303 -3.880108 -5.473902 -0.6770863 -1.4990417 5.947316 1.3490928 -4.4591894 0.78955877 0... |
24,778,989 | 1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid. | 7.5341954 14.099724 4.93855 -12.681549 4.1953278 -11.71936 -8.395604 8.018342 -12.888281 10.979443 20.552166 -13.845397 6.656509 1.9555254 0.69424087 -9.633242 2.3635159 12.809825 -24.783487 2.4944541 -6.9548726 -7.2852726 0.08316395 -20.177395 -11.46829 13.591876 0.29730088 22.908844 -11.720128 -14.630839 0.4505858 -1... |
5,460,975 | Alaninate is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of an alanine. | 0.4925022 1.0128307 -0.22226188 -1.8648504 -1.5911465 -2.9255435 -0.48035276 0.71061057 -0.8947 0.5423039 1.5169343 -2.4458175 0.056340575 -0.46832955 -1.314296 -1.4888421 -1.5364839 -0.911942 -2.15562 1.0223957 -2.7143312 -2.2598894 -1.5242417 -1.4881659 -1.004354 0.5612036 0.50530744 0.8765757 -0.4742958 -2.2246146 -... |
92,136,113 | N-[(Z)-dodec-2-enoyl]morpholine is a fatty amide resulting from the formal condensation of (Z)-dodec-2-enoic acid with the nitrogen of morpholine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a morpholine. | 4.8235216 4.4830976 0.65410525 -5.472973 0.61244625 -2.2995396 -6.8995357 3.4563909 -5.9710107 3.3762763 7.5861363 -5.536233 -0.27828744 1.2836003 -1.4744896 -2.4029408 3.441106 3.7668238 -4.613864 1.9972537 -4.0498514 -0.14387263 -3.307434 -9.129567 -2.755771 2.498821 1.2603078 9.411408 -4.3102903 -3.184689 1.8661519 ... |
440,650 | D-glucuronic acid 1-phosphate is a uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. It derives from a D-glucuronic acid. It is a conjugate acid of a D-glucuronate 1-phosphate. | -0.04866682 6.390594 0.6498016 0.087765634 -0.4700244 -12.32444 2.0076694 1.5258069 5.8039784 2.322407 0.04640335 -3.344095 -4.9047117 4.0169992 1.5328989 -0.6189402 2.8797975 -2.6501513 -11.864294 7.213769 -4.4367423 -7.7654243 -6.371699 -2.7937973 -5.3292017 1.3586878 0.6016639 2.8656538 0.074938655 -1.9187949 -0.265... |
3,277,600 | 1-(1-methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a ... | -0.9502535 4.532108 -3.5495026 -4.5460687 1.3805945 -4.886671 -5.626984 3.5544267 -3.1475432 1.3510891 5.521391 -5.8563285 2.1123133 6.6325 3.1688597 -2.872669 3.1119206 0.27516654 -6.707605 4.76382 -4.7403736 -1.5034382 -1.0248938 -4.0139046 -0.09449747 -0.5157709 -0.051767588 4.8957644 -3.0249662 -6.433722 0.25969967... |
121,232,682 | Novclobiocin 109 is a hydroxycoumarin antibiotic with formula C34H35ClN2O11, that is produced by Streptomyces roseochromogenes It has a role as an antimicrobial agent and a bacterial metabolite. It is a hexoside, a hydroxycoumarin, a monosaccharide derivative, a member of benzamides, an organochlorine compound, a membe... | -3.1703155 8.022615 -4.074305 -6.2946887 -2.172601 -14.164075 -8.833391 4.293006 2.3185346 2.8243716 12.211653 -9.7546215 0.23951901 16.073534 10.550315 -3.821336 13.467892 -1.0171615 -27.42856 8.591427 -6.27437 -15.063333 -2.291629 -10.204122 -2.6400154 -3.3405428 0.3801928 19.163729 -3.8604767 -8.9555645 -0.5051863 -... |
440,484 | 3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(... | -3.3610682 4.961679 0.41312087 -0.42799744 -0.982151 -15.265589 0.26857582 0.5133261 8.868853 4.665418 -0.98815763 -4.087546 -5.688012 4.628347 4.43439 -1.8169401 4.430434 -6.869991 -16.580883 9.4764 -4.9588456 -13.482149 -8.213973 -4.843534 -5.3244486 1.3181964 3.202872 4.9266977 0.62512535 -5.684161 2.0341792 -2.6125... |
71,581,038 | (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-3-oxoicosatrienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosa... | 7.893154 24.832087 5.40252 -10.064173 6.093629 -27.95954 -6.1545887 16.093534 -1.0600222 17.962961 22.96453 -18.20431 2.184496 8.819994 6.8741016 -10.316973 10.942269 4.15497 -40.38398 15.775862 -19.602884 -19.220715 -18.175674 -22.89218 -19.282007 11.60582 5.708184 25.476599 -10.258228 -18.072247 -0.09739999 -4.542586... |
101,953,438 | (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl taurine is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid... | 6.2682066 5.83364 -1.2183447 -5.8148155 -2.5337145 -11.744786 -4.2101927 3.3463278 0.6158283 11.573282 9.079752 -11.720562 -2.9994106 8.015927 2.5906126 -1.6996955 7.7890515 -4.434573 -13.955046 8.540716 -13.744799 -11.523522 -10.675169 -7.1206465 -11.025433 5.547149 5.298335 18.466366 -5.114211 -8.827458 0.046041697 1... |
86,289,109 | (8E,10S)-10-hydroperoxy-8-octadecenoate is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, an unsaturated fatty acid anion and a hydroperoxyocta... | 3.0878747 4.3492413 1.7516582 -6.3217125 -0.07864946 -6.4763227 -2.236311 4.284228 -5.2243724 4.3502364 6.1632166 -7.5420756 1.709897 -0.1381191 -0.6555245 -4.4108915 0.010333478 4.146371 -8.304883 1.3625312 -5.799841 -3.7341287 -1.4448189 -11.232863 -2.9561143 7.6582236 2.213502 10.26611 -5.518716 -5.4179335 -1.666323... |
25,805 | N-methyl-N-pentylnitrosamine is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent. | -0.33819044 0.5121963 -1.7998635 -0.4055057 0.16471165 0.27785686 -0.52933687 1.3709184 -4.167442 3.2631073 2.4793694 -3.4375808 1.11858 -0.91990507 0.7776379 -1.534953 0.33204567 -0.5346429 -4.4189377 0.681235 -2.1980696 -1.216948 -0.008796807 -3.3044784 -0.7627684 2.152499 -0.746289 1.9362086 -0.9372134 -4.5424266 -0... |
11,636 | Heptacosane is a straight-chain alkane with 27 carbon atoms. It has a role as a volatile oil component and a plant metabolite. | 3.7738369 2.912826 2.0466723 -8.229938 4.0920086 -3.4783103 -3.0989752 7.240832 -7.8928595 3.8260906 6.604556 -10.955516 1.7147573 -4.662493 -2.7969894 -4.9118495 -3.492321 7.3491483 -9.55569 -2.7241364 -6.4162483 -3.4148304 1.7140408 -16.662182 -1.8352118 10.321242 -0.3618183 9.212327 -7.2756615 -5.4217587 2.0496187 -... |
16,078 | Delta(9)-tetrahydrocannabinol is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia ass... | 2.0587766 1.8300315 -1.4857326 -3.4051611 -0.64291453 -2.9685585 -4.989882 2.3460257 -0.784136 4.011262 5.576202 -7.1359344 0.95794785 10.314089 4.34427 -1.9267784 6.771866 0.45800966 -8.868371 3.123868 -4.1072173 -7.9295077 -1.6871378 -4.889907 -1.4655824 2.8229125 -0.18055913 10.846794 -1.9635928 -4.492527 1.0736011 ... |
3,080,705 | TuMP is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin. | 0.7995775 10.08741 0.33034882 -0.07652874 3.6063006 -14.625269 -4.184678 6.0824466 6.434966 5.623105 5.0737658 -8.915846 -3.9747705 9.925961 4.3880906 -1.2751628 3.4193175 -1.7441307 -17.486765 7.192991 -7.1192355 -6.8368635 -10.582028 -3.4318395 -6.4071145 0.8290278 -2.3676326 5.8563724 -0.23755777 -6.244302 1.1272486... |
9,803,310 | Eburicol is a tetracyclic triterpenoid that is 24,25-dihydrolanosterol carrying an additional methylene substituent at position 24. A natural product found in Taiwanofungus camphoratus. It has a role as a fungal metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a... | 6.366316 5.4356375 -2.6743317 -5.4444714 -8.43327 -3.2790225 -4.6638002 -1.1160874 0.07319276 10.16027 9.743236 -11.981096 -1.8120086 15.029062 2.6686532 -0.86999667 12.968485 -5.0350356 -8.779083 4.4732513 -8.558043 -11.569924 -9.441993 -1.619783 -10.9098015 3.3185954 0.052830517 20.619429 -0.879088 -7.9328012 2.49647... |
86,700,627 | Tyclopyrazoflor is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insectic... | -1.5296953 5.699521 -1.6577942 -2.5607305 4.1749005 -4.0186334 -10.072693 2.9767764 -5.094531 6.630953 7.155668 -5.8096576 1.1636655 6.263595 -0.15201043 -2.1186874 5.2994494 -1.2999811 -10.850858 6.3894877 -10.202518 -0.5179577 -0.8093998 -9.833473 -3.7215955 3.483328 1.2288083 9.114474 -0.85941356 -7.6334653 -3.73255... |
52,921,655 | Alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide. | -3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2... |
44,576,012 | Kansuiphorin B is a tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite... | 6.0405254 10.656306 1.7583855 -13.610137 -7.0575056 -12.903801 -7.804992 5.534723 -1.5832951 10.022483 13.895237 -16.428448 0.90895855 4.6961102 -0.962811 -7.032379 9.925401 4.262038 -27.56071 3.392163 -8.642971 -19.626 -5.9965577 -15.776842 -11.158749 8.868293 1.4219556 24.05818 -9.585758 -16.26853 3.836256 -11.304924... |
70,680,307 | Beta-D-GlcNAc-(1->4)-MDP-Lys(L18) is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as... | -3.534813 12.106353 5.524693 -18.768353 2.5009937 -30.548326 0.64550453 10.192351 0.8482596 8.102886 9.887233 -19.049107 -4.2990494 -7.3721867 -0.79772013 -12.644432 1.1752148 -5.590499 -34.942097 13.424124 -19.507872 -25.052942 -13.310734 -26.53897 -11.719017 12.064899 11.827313 17.677986 -9.389191 -19.7548 4.2506294 ... |
28,163,197 | N-acetylmethionine sulfone(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine sulfone. | -1.2606357 0.3232522 0.13457777 -3.2213712 -0.90344185 -5.879555 -0.038933307 2.467411 -0.52751136 1.7572916 3.7247586 -3.861712 -1.0385598 -0.71534425 0.1550653 -4.374022 -1.7410753 -1.4513701 -3.7761626 2.0645971 -5.4213066 -3.8540726 -3.0172927 -3.7188232 -1.0924685 0.3866714 2.714017 2.3868792 -3.2204068 -3.8506732... |
21,158,498 | (11S)-11-hydroperoxylinoleate is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)... | 3.2988536 5.767456 1.7495198 -6.2320895 -1.2401806 -6.3805447 -3.2637084 3.8753831 -5.6369214 5.0401006 7.001552 -6.0700207 2.5291831 0.740529 0.26845792 -4.0539517 1.50335 4.7470694 -9.413627 1.7117958 -4.636775 -3.5204914 -0.95831126 -10.488609 -3.5483248 7.016863 2.549204 11.033941 -5.5100985 -5.5955725 -1.4841988 -... |
119,058,160 | (10aS)-10,10a-dihydrophenazine-1-carboxylic acid is a member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (10aS)-10,10a-dihydrophenazine-1-carboxylate. | -0.9421422 6.243318 -3.9853876 0.4482709 -0.9589234 -6.2665873 -7.5810533 0.36331764 -1.6623143 3.880836 0.8078064 -4.0258584 1.2858659 5.2998075 4.1307344 -0.35006157 1.8543404 1.5824093 -5.3324423 4.2507644 -3.1892467 -3.3542807 -1.209519 -3.9732292 -0.7872668 0.82154703 -1.5947247 3.3212755 -1.2756443 -4.5238357 -1.... |
44,229,143 | Cinnamoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cinnamoyl-CoA. | 8.026679 21.881401 6.1393337 -8.584758 6.607986 -26.654877 -8.004385 16.171946 2.8225145 14.158923 20.681168 -13.663817 -0.084368885 9.459089 7.934299 -11.738583 5.9019995 -0.990331 -31.919546 14.0361 -22.15173 -17.171791 -18.015291 -17.299238 -16.957947 5.686333 5.1342745 18.976274 -8.436076 -16.536583 -2.4632146 -2.3... |
6,398,633 | D-selenocysteinate(1-) is a selenocysteinate(1-). It is a conjugate base of a D-selenocysteine. It is a conjugate acid of a D-selenocysteinate(2-). It is an enantiomer of a L-selenocysteinate(1-). | 0.33333665 1.1260097 0.21072358 -1.6250172 -1.1087637 -3.1952348 -0.40544915 1.2196163 -1.2915205 0.9794211 1.9572761 -3.264762 0.33164093 -1.1412278 -1.7011642 -1.6064634 -1.9238532 -0.13323095 -2.599405 1.3804973 -3.428218 -2.296672 -2.148153 -2.2201152 -0.91875154 2.0127847 0.07926126 0.15142307 -0.98672134 -2.30250... |
118,796,924 | 5,20-diHEPE is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. It is an icosanoid, an omega-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, a homoallylic alcohol and a secondary allylic alcohol. It derives from an all-cis-5,8,... | 3.9613168 9.770476 1.3631012 -6.6532583 -2.5885122 -6.7516108 -6.3386307 2.06819 -9.984378 7.7759852 11.884639 -7.1073995 3.9651713 3.2479258 2.5292404 -4.2485275 6.3800936 5.1025033 -13.217008 4.5242033 -1.5370324 -3.3319633 -0.98971254 -9.563076 -6.2342157 5.0795593 4.457509 12.018883 -5.501297 -6.7538805 -0.5723434 ... |
5,461,149 | 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosa... | -0.9917593 9.587609 -0.104417354 2.1640844 0.66711617 -17.595407 -2.4049194 -1.703134 10.49748 3.2470174 0.61457366 -5.910089 -9.789467 10.544463 3.8809595 -3.1027446 4.5986996 -5.7012353 -22.643005 9.633759 -4.8923144 -12.862658 -13.687655 -3.3292468 -9.31372 5.330462 0.28657985 3.6622348 3.5532553 -4.8582225 3.131236... |
71,728,451 | D-glucosaminic acid 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is a conjugate base of a D-glucosaminic acid 6-phosphate. | 1.9373015 7.717293 3.2266583 -3.682971 -2.9705637 -9.911768 -2.9042408 3.782542 -0.58639413 2.335656 7.2983623 -5.693742 -2.3459911 1.2211051 -1.1394383 -2.2492168 -3.2879796 -0.29428592 -8.3301 3.125971 -9.354517 -6.9814224 -4.9024377 -4.64617 -4.488067 4.206388 1.4790919 2.8771226 -2.3379953 -6.7158227 -0.69493157 -5... |
124,049 | Glabranin is a dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin. | -0.23987657 5.330322 -3.773718 -3.3942254 -1.8093524 -7.805551 -5.506366 1.9136188 -2.1350386 3.442396 6.7683277 -5.4865394 2.0448399 10.359676 5.7378345 -1.515177 6.4563723 0.122261554 -11.241413 2.158659 -2.1339693 -5.607154 -1.7666392 -6.3840632 -0.28709602 -1.8101592 1.3647833 11.15363 -1.9600508 -2.1791937 -1.0783... |
45,270,510 | Sch 725432 is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol,... | 1.6049253 4.538206 -2.2709858 -1.0599998 -3.160972 -3.9472735 -3.7062826 -0.14213386 2.6636984 5.4540367 3.923778 -4.317805 -2.0348675 10.388472 2.8890247 0.9241314 7.659202 -1.8544366 -9.069371 5.0134444 -3.1844182 -8.594118 -5.046647 -1.2049173 -3.944599 1.9723291 0.19685063 9.060679 0.4168959 -4.263844 1.1561104 -0.... |
102,378,704 | 3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It derives from a malic acid. It is a conjugate acid of a 3-carboxy-3-... | 4.4732485 21.470024 3.1745882 -5.608613 5.9107404 -26.942013 -1.4658592 15.139448 6.5148816 12.558421 13.605328 -14.354548 -1.5070589 8.752967 5.681985 -7.2113175 7.8583117 -1.7840805 -34.90821 16.235752 -20.324112 -19.762417 -19.108536 -15.982104 -16.785799 5.88683 5.1451325 17.059309 -6.9891706 -14.251983 -0.24101312... |
46,209,922 | Cytoglobosin G is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle. | -2.2552829 10.1364565 -5.310494 1.7291971 -2.535547 -9.91157 -9.221832 0.6708504 3.206762 8.623667 -0.5507617 -3.6043873 -0.42952946 19.009983 5.8247585 2.1623347 12.138692 0.23624405 -17.771944 9.334881 -8.308008 -14.351832 -7.060686 -4.2902412 -5.8966165 2.2481103 -0.8660898 13.328005 -0.3935105 -6.5734367 -1.4653372... |
17,109 | Quinomethionate is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an ag... | 1.7821962 5.414898 -4.616799 -2.6964533 0.07706967 -1.4388874 -4.1796746 2.6361766 -2.0703092 2.4397595 4.0956817 -5.818907 2.2279088 8.654094 1.9173459 -2.752183 0.6736801 1.2257583 -6.4375014 2.5274005 -2.0075715 -1.8094357 0.46889028 -3.0514069 -2.3321033 -0.4899942 -1.3789153 3.0606039 -1.5059534 -3.3155682 0.15733... |
71,668,305 | 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-g... | 6.141571 12.731695 4.266754 -12.400287 2.1208282 -11.157491 -6.035669 10.838634 -8.936274 8.802807 13.822211 -12.965449 4.628448 -3.7179003 -2.0982683 -7.6874514 1.9800206 12.4355955 -19.88459 1.0619661 -8.585481 -5.948943 -0.60420823 -21.77073 -7.6366487 12.0607 0.67787373 18.452898 -11.411462 -11.030643 1.1412494 -8.... |
71,581,228 | N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. | 2.7311788 7.7599306 3.3925319 -16.053389 2.568885 -11.445253 -4.857031 11.012128 -10.52013 5.130928 9.868271 -18.918873 -0.2150282 -5.4974046 -4.2413936 -7.109878 -5.4670973 7.559199 -17.932913 -0.48269016 -13.745809 -8.795585 -1.3508241 -25.39908 -4.550522 15.509045 2.472885 14.994151 -10.748629 -11.267996 3.8163679 -... |
70,698,992 | N-[(13Z)-docosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. It is a ceramide phosphoethanolamine (36:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an erucic acid. | 6.1701393 12.763192 3.7454145 -12.392923 4.9309106 -11.233118 -6.262609 10.928286 -9.71242 8.036107 12.93661 -13.22041 2.872397 -3.2301514 -1.8034472 -6.8169117 0.5487301 10.224463 -20.74641 1.6747562 -10.465401 -8.342334 -2.5128548 -22.134884 -7.685835 13.323115 1.7019019 17.006779 -11.052015 -11.166388 2.2744136 -8.2... |
439,191 | 3-phospho-D-glyceroyl dihydrogen phosphate is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an acyl monophosphate and a 2,3-bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato... | 1.8130484 8.557896 -0.0625362 -0.32576478 0.59778595 -8.457774 1.6446161 4.2836 2.203082 2.6762989 4.351946 -3.4959939 -0.46626106 1.9884762 -0.28204972 -0.660187 1.8659375 0.44963843 -9.407457 6.1858377 -4.8410087 -6.15494 -5.806689 -2.2724235 -5.711279 0.69184387 0.50638115 3.6299894 -2.0016282 -2.3557014 -0.827688 0... |
91,855,082 | Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp is a branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups. | -5.9450264 14.626386 8.67774 -1.1486725 1.7215269 -41.527733 4.8640084 -0.95961463 25.145609 9.189579 -0.934549 -10.579844 -19.358488 12.530296 10.474479 -5.9162636 10.828843 -18.358202 -49.138012 23.368828 -11.7262945 -31.613417 -23.472748 -10.869853 -18.624758 4.730199 5.9680743 12.550979 3.25078 -12.958686 4.8416443... |
44,255,028 | Cytochalasin Z16 is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, a macrocycle, an organic heterotricyclic compound and a cyclic carbonate ester. | -3.2908711 6.090003 -5.7006025 0.42403638 -3.6771836 -7.6307135 -8.555632 1.4844756 1.5807415 7.7440095 0.0050766543 -3.3230517 -0.29802316 14.503503 5.4804683 -1.4118441 7.3545914 0.6693945 -15.366259 5.621775 -7.144548 -13.426082 -6.520579 -2.5770576 -4.253427 1.6491235 -2.5530956 9.378219 -0.12954806 -9.134061 -0.84... |
4,868,168 | Homocystine zwitterion is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a homocystine. | 1.1945177 1.9846766 4.451578 -4.760474 0.2716006 -8.304762 0.06731427 2.4623897 -3.2484486 3.9004543 5.4097533 -5.860019 0.29082078 -2.4863715 -1.8984578 -3.860156 -5.3193564 -0.101661414 -2.4919744 2.141553 -8.571812 -4.9730644 -7.1104903 -8.881146 -0.546798 6.4040184 3.441394 4.142068 -2.2225401 -4.4153504 -2.908289 ... |
14,456,346 | (R)-benproperine is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine. | 1.1960242 7.581782 -1.4779931 -4.3466096 -0.11358605 -2.9307215 -9.509281 3.0333426 -7.9919944 2.8825328 5.616843 -5.338023 -0.031804733 7.398385 1.6216416 -1.541724 3.693104 2.387436 -5.9477363 3.6289976 -5.6545744 3.1877334 -4.4012566 -6.950917 -1.0071359 -0.4541506 -0.7826235 9.857679 -2.5774772 -2.9599729 0.2708677... |
57,805,591 | Esomeprazole(1-) is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole. | -0.89090216 6.7354884 -3.7331586 -4.128434 1.4231287 -2.448327 -9.207057 1.4236314 -2.3449621 2.67791 9.729691 -11.624475 1.9770495 18.454823 6.0067124 -3.4407723 4.237192 -0.5213603 -13.479204 6.19728 -3.9533353 -0.8819821 0.18936634 -6.245454 -4.5871186 1.6720424 -3.06182 8.569077 -3.0988607 -2.9452395 1.3831722 2.26... |
10,356 | 3,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate. | -0.5968572 1.7756854 -2.069633 -2.149957 -1.678286 -2.7898479 -2.4508705 2.7026997 0.01482895 1.2141514 2.532744 -4.6436095 1.0188445 4.7672105 2.6079478 -0.6475601 2.4934344 -0.822024 -4.3249016 2.255241 -1.5810349 -2.8237722 0.8092175 -3.1956336 0.83490807 0.16037366 -0.11538133 3.7597165 -2.6036615 -3.657106 -0.0036... |
11,968,470 | Isorhamnetin 4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-... | -4.5154266 5.331538 0.69280016 -2.25124 0.54468894 -17.371931 -5.1322885 1.7566894 5.881471 2.3723285 8.078193 -12.086809 -4.3880615 16.94044 10.443807 -1.2426013 8.587975 -3.6309073 -23.533047 10.851154 -5.574029 -12.042561 -3.0375307 -8.427426 -1.8891313 0.20954129 -0.7695543 11.04308 -1.8991113 -3.9568582 1.2248399 ... |
86,290,100 | D-galactaro-1,5-lactone(1-) is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone. | -0.9574417 3.0690553 0.103006676 -0.5635546 -2.3726218 -7.5385184 0.6900231 0.5923624 4.137811 1.7213497 -0.35206985 -2.141098 -2.601965 2.1266975 -0.03726116 -1.0713679 1.7902923 -1.6831329 -7.123416 3.2560387 -2.8716784 -5.896203 -3.2389894 -2.354509 -2.982906 1.3585149 1.6669583 2.7975695 0.52006316 -1.6956435 0.057... |
5,280,440 | Tylosin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde... | -1.9049318 13.322634 -4.6393695 0.47054145 -4.949028 -23.640177 -3.7157888 -1.6292844 11.681944 15.518798 7.293856 -8.529117 -12.857268 28.378708 13.189625 -1.1970567 17.572403 -8.612778 -45.384094 19.867231 -12.628891 -30.843779 -17.340935 -2.0129323 -16.52046 6.82066 -2.6948414 22.510513 5.089224 -18.079721 7.9224377... |
131,953,104 | All-trans-16-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-16-hydroxyretinoic acid. | 7.1042523 5.7444954 1.6873169 -7.358544 -6.6068673 -4.8272486 -7.2005596 0.65555483 -5.0999346 7.442298 13.838794 -6.4016685 5.7485847 7.3156137 3.341919 -5.610193 8.101259 -1.1041219 -9.312915 3.5138013 -1.7130451 -7.1843185 -5.326364 -6.8457456 -7.6141677 1.3601348 6.399539 15.598949 -2.8046181 -7.883884 -1.4272859 -... |
25,201,902 | Delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3-O-beta-D-glucosi... | -5.2185926 8.728592 3.380337 -2.496294 0.59097457 -24.713926 -3.953297 1.8626448 11.331815 3.3894851 7.182825 -13.822619 -8.407253 18.942322 12.096252 -1.7700614 10.078049 -6.529615 -33.04336 14.605649 -8.311112 -17.956684 -7.1920094 -9.987782 -5.9907007 2.3848424 -0.44593763 12.039049 -1.2235533 -6.5286145 1.5622231 -... |
5,312,887 | 2-oxododecanoic acid is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is an oxo fatty acid, a ketone, a 2-oxo monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2-oxododecanoate. It is a tautomer of a 2-hydroxydodec-2-enoic aci... | 1.2688435 2.51857 0.69939536 -3.2930045 -0.17789915 -3.3480616 -1.1607993 3.3870077 -3.6060665 2.5720167 2.4401376 -5.254212 1.116959 -2.7932577 -1.436355 -2.955978 -0.13967821 2.389939 -5.3318586 0.085007966 -2.871208 -3.5556264 0.108088836 -7.7972136 -1.3229445 3.854349 1.1202468 4.3937836 -3.5251102 -4.287531 -0.623... |
938 | Nicotinic acid is a pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has a role as an antidote, an antilipemic drug, a vasodilator agent, a metabolite, a B vitamin, an EC 3.5.1.19 (nicotinamidase) inhibitor, an Escherichia coli metabolite and a mouse me... | -1.8682258 2.5531533 -1.6302207 -1.3720753 0.3885677 -3.4882042 -3.493659 2.168664 -1.1005282 1.341274 1.1787437 -2.0378044 0.5072675 1.7443377 1.8465149 -0.6492512 0.4278627 0.71151114 -3.40289 2.0860882 -2.2529178 -0.8567538 -0.006262267 -2.745256 -0.17045076 -0.39055207 -0.8721474 2.4880233 -1.5414562 -2.883863 -0.3... |
23,724,599 | 1'-hydroxytorulene is a carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a torulene. | 15.124597 9.097095 3.1630707 -12.199015 -12.323541 -9.228005 -15.098511 1.813467 -13.621377 18.146923 29.327108 -10.17711 16.744658 13.493231 10.090725 -12.516699 20.461035 0.16375366 -21.24026 4.946301 -0.45511925 -11.695524 -5.4967585 -14.570779 -17.02791 0.57935107 16.282427 32.94124 -7.330593 -16.036432 -3.22489 3.... |
135,885,217 | DY-636(1-) is an anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end. It has a role as a fluorochrome. | 7.192753 7.7948723 -5.085894 -5.3905106 -2.6545384 -10.910932 -12.155343 10.7009945 -5.829662 10.3022375 19.866661 -16.911448 0.94085836 20.164333 9.940811 -11.24803 12.097308 3.88469 -18.357386 6.8383274 -13.002696 -7.0705175 -7.7490754 -12.77381 -3.6032255 1.3375416 2.23669 21.508732 -12.762089 -10.199299 -3.3009958 ... |
136,630,907 | Violaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid.... | -4.2744026 6.3557105 -4.25213 -0.82430756 2.2064824 -9.842368 -5.571276 3.6416423 -2.2585845 -0.960894 3.554586 -6.9619555 3.3855686 12.31688 7.09041 -1.5715306 5.4095354 3.6666162 -12.223367 7.3370967 -5.0941887 -4.8472724 1.7103832 -8.530572 0.57011974 -2.4208758 -0.99892 7.676685 -3.9478524 -4.2120786 -4.2167053 -0.... |
90,659,897 | (11Z)-18-hydroxyoctadecenoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-18-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a con... | 6.702455 22.818016 5.8682175 -10.689518 7.6335664 -26.549229 -4.0327134 18.235153 2.5061166 16.11001 17.525442 -18.009695 -0.36469752 7.578406 5.356018 -10.541013 7.770117 3.6510496 -38.28975 13.974675 -21.369543 -19.006933 -19.45517 -24.249565 -17.951 12.444729 4.82611 23.731667 -10.558051 -16.734838 0.5606215 -2.8142... |
2,826,719 | Olivetolic acid is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a monocarboxylic acid, a member of benzoic acids, a member of resorcinols and a p... | -0.53449374 1.378353 -0.3029657 -3.289391 0.6010812 -4.096361 -2.4807928 2.8595684 -1.8626759 1.1985711 3.5878475 -6.137209 1.9019988 4.3430057 3.3088598 -1.0340114 2.7548056 1.1269373 -7.2729735 2.4186463 -2.828344 -5.4466395 1.0910234 -7.023719 1.1405281 0.83462125 0.55804807 4.802214 -3.3335867 -2.6219783 -0.1163795... |
136,630,906 | Violaceinate is a monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a violaceinic acid. | -3.8732502 7.077723 -4.2641354 -0.96943897 1.4761397 -9.62362 -6.1235094 3.8826509 -2.061629 -0.46922526 3.7512536 -7.1366897 2.912316 11.852706 6.3445773 -2.2032256 4.9900465 3.4098098 -11.739358 6.920538 -5.5716558 -4.4996037 1.3094624 -8.207385 -0.18160573 -2.2971568 -1.133205 7.3528748 -3.9627001 -4.783432 -4.54339... |
6,536,347 | Isogeraniol is a homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol, a primary alcohol and a monoterpenoid. | -0.4659583 1.2836101 -0.5459659 -3.6509063 -2.1612487 -1.4041358 -1.8518424 0.8986059 -2.2718596 3.8037298 3.7739725 -2.883945 1.6000133 1.8339455 1.8706661 -2.688094 1.5628715 -1.0770309 -5.550236 -2.2929165 0.41682097 -2.523859 -1.9594371 -4.0099635 -1.5563495 -1.2980479 1.3946476 6.4361115 -1.6234818 -2.801957 -0.27... |
92,023,628 | Rebaudioside M is a rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than su... | 4.6609335 25.107113 12.45218 -2.755168 -3.4043195 -49.570923 0.10496114 -3.8672216 30.644173 16.078926 5.613341 -18.632278 -25.46945 30.103086 13.642201 -6.5381327 27.48705 -20.166367 -63.726856 32.562946 -15.528461 -40.034325 -34.7187 -10.212278 -31.238947 7.22811 3.7066734 25.790527 4.0753 -15.360563 7.5094166 -1.809... |
25,837,663 | Alpha-santalenoic acid is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-uns... | 2.6124237 1.473032 -0.8217714 -2.8132422 -3.0750477 -3.5340092 -1.6915103 2.3927758 0.9034409 5.958457 3.6749218 -3.9401073 1.0845846 2.5249658 1.5609838 -1.7336843 6.738131 -0.75220454 -8.079359 1.0773364 -0.8483021 -7.2485056 -4.135939 -2.3943973 -4.710067 0.7466159 2.2129226 9.374642 -2.2012281 -5.4772854 -0.6496374... |
688,142 | N-(indole-3-acetyl)-L-leucine is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is a N-acyl-L-amino acid, a L-leucine derivative and a N-(indole-3-acetyl)leucine. | -2.4435341 4.3911967 -1.2515687 -3.8418703 0.36014926 -7.403596 -2.7794201 2.9978151 -3.555284 0.4664275 2.1510317 -5.4763775 1.6237363 3.3396175 1.9260414 -2.2555535 1.3337166 0.41290778 -7.739431 4.373213 -6.1858606 -3.8996124 -0.78659713 -6.2400966 -1.0941477 -0.80050564 1.3936601 5.722227 -3.3408275 -5.0541368 -1.5... |
7,055,551 | 3-methyl-2-indolate is an indolecarboxylate obtained by deprotonation of the carboxy group of 3-methyl-2-indolic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methyl-2-indolic acid. | -0.39488804 3.3171687 -1.6686283 -1.4987462 -0.72762764 -3.3200202 -2.18884 2.367916 -0.7767245 -0.17851844 1.777381 -2.1402636 1.2007216 5.379642 1.6974133 -2.5708916 2.3469474 0.015047058 -4.59254 2.8075304 -2.9211712 -1.8773768 -0.057281673 -3.855377 -0.2070463 -1.4683641 0.24985978 3.6549106 -1.5123447 -2.8568387 -... |
7,006,530 | (R)-piperazine-2-carboxamide is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide. | 1.3156838 2.149901 -1.6701828 0.0028493702 -1.948235 -1.4439952 -1.5171536 -0.49970844 -1.4693028 0.5231255 0.13234888 -1.6018562 -0.70103633 -0.74956113 -2.1853073 1.4973418 2.55554 0.6710397 -1.2789372 2.706322 -3.019866 -0.18274894 -0.93526703 -3.0181057 -1.5955665 1.222216 -0.062331747 1.2359513 -1.0226021 0.835980... |
44,560,613 | Schisanlactone A is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone. | 5.1199903 8.528209 -7.2767525 -1.7644118 -7.1170783 -4.112616 -10.794149 0.90088 1.9512333 10.804423 9.230276 -10.546051 -1.0555371 20.91117 5.7151613 -2.9846008 11.947486 -1.8237103 -12.826946 5.3028016 -7.601894 -14.685416 -11.021198 1.1131804 -8.166983 2.9686792 -1.017597 19.720453 0.2534398 -10.248991 2.363183 -1.6... |
10,204 | Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. | 5.2920117 5.1641583 -3.2529886 -0.8858622 -3.508504 -5.1750407 -5.7976265 -1.8398172 2.1260808 7.5148754 7.2323365 -5.901546 -1.2422575 11.757631 2.822591 1.3999817 10.342832 -1.8530993 -7.759773 6.3952317 -5.8946986 -7.3962197 -7.870529 0.49032837 -7.768733 1.818339 -1.1513212 13.554024 0.35948688 -4.997044 0.52163213... |
11,093,875 | Dicerandrol C is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahy... | 2.0767314 11.327675 -5.405849 -8.030999 -8.313524 -18.616081 -8.779236 1.1690536 5.7670465 5.626312 11.771922 -7.8316836 1.9800869 15.998432 6.7137165 -3.003988 14.9685955 1.8481971 -25.294355 5.1657443 0.39706242 -19.77732 -6.422815 -5.643804 -3.2627323 -6.777788 1.6785433 22.321417 -2.4147031 -10.119156 1.4036863 -4.... |
130 | 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate. | -0.32228434 1.0952166 0.61299986 -0.48327172 -4.4308724 -6.2297983 1.9459774 2.5340476 -0.5794037 4.824643 -0.9119723 -2.4018435 0.85155207 -3.1290512 -0.63528013 -1.1107424 4.87174 -0.8013001 -5.258076 2.8279421 -3.1707056 -4.8322444 -0.10065882 -6.989959 -2.5220463 1.1389425 2.6741574 4.6621413 -3.300612 -4.1650357 -... |
53,262,368 | (2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3. | 9.79154 10.950858 4.024577 -21.714766 10.058441 -12.102135 -9.054068 20.991102 -19.375402 11.832786 14.933589 -34.900265 0.07478085 -9.828908 -8.639598 -10.012842 -8.387883 19.634878 -28.916882 -4.214615 -20.135508 -13.844664 -3.0682137 -46.55516 -8.742144 35.828224 1.2299733 30.66881 -18.363468 -17.05559 6.276403 -16.... |
7,707 | 3-phenylpropanal is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It derives from a benzene. | -1.0091801 2.9265645 -0.29736084 -1.4516201 0.26269254 -3.0695524 -3.360993 2.3935823 -3.7039967 2.8389049 2.4456432 -1.8405032 1.2070708 2.941824 1.5862656 -1.9231385 1.8422554 1.6268418 -3.7810364 1.1425477 -2.1528654 -0.29398698 -0.6695466 -3.2601304 -0.54525334 0.1312721 0.019209202 4.059841 -1.2331952 -2.3520744 -... |
70,122 | 1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It derives from a uracil. | -2.1918952 1.5733624 -2.1630578 -0.31731734 -0.6724954 -2.9525852 -2.5631843 2.535397 1.0520967 0.20639528 2.4727688 -4.852391 -1.0446397 6.589331 -0.6466888 -1.8482833 2.5897121 0.83585286 -3.5831077 2.4363627 -2.3130054 1.0505363 -2.2518625 -0.39854556 -0.4983413 -2.1728837 -0.38658053 2.3618386 -1.2767665 -3.4644423... |
137,553,759 | N(delta)-hydroxy-N(omega)-hydroxy-N(omega)-methyl-L-arginine zwitterion is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid z... | -0.36169276 0.94069564 0.46436286 -3.1961617 -0.3272755 -4.2693877 0.23235413 2.452921 -5.114042 4.7983847 4.7597594 -5.4068723 1.3413179 -3.139875 0.2015976 -2.9016054 -2.044284 -0.7678827 -4.4993443 2.1651566 -6.2218738 -3.9297006 -3.7280965 -6.378638 -1.2179247 4.738376 2.0237093 2.7672412 -1.1831024 -5.7337914 -1.7... |
123,743 | 7alpha-hydroxycholest-4-en-3-one is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a cholestanoid and a 3-oxo-D... | 4.773119 5.8223405 -4.3973737 -3.298923 -5.1516805 -8.094113 -5.5219126 -0.45387626 0.9097903 9.113422 6.391019 -10.356905 -1.6122705 12.212139 1.9645303 1.1177233 7.691364 -3.5819895 -10.441789 6.1172805 -9.864331 -9.235225 -9.578215 -2.8089345 -9.4226 3.2539322 0.69648194 17.699953 -1.65002 -6.869809 1.3226825 1.2222... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.