mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>Nc1cccc2ccccc12</smiles> is A naphthylamine that is naphthalene substituted by an amino group at position 1. It has the role of human xenobiotic metabolite. It is also related to or classified as naphthylamine .
The molecule <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of exophillic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>[H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that belongs to the group of D:C-friedooleanane type triterpenoids. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>OC(=O)c1nc(Cl)ccc1Cl</smiles> is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has the role of herbicide. Its functional parent is picolinic acid. It is also related to or classified as pyridines, organochlorine pesticide.
The molecule <smiles>C[Se]C[C@H](C(=O)O)[NH3+]</smiles> is a D-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinium.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C1=C2C(OCC3=C2O[C@H](C)CC3=O)=C(O)C(OC)=C1</smiles> is an organic heterotricyclic compound that is 3,4-dihydro-2H,5H-pyrano[3,2-c]chromene substituted by methyl, oxo, hydroxy, methoxy and methoxycarbonyl groups at positions 2R, 4, 7, 8 and 10, respectively. It is isolated from the fungal strain Ascomycota sp. Ind19F07, which was isolated from the deep sea sediment of the Indian Ocean. It has the role of marine metabolite. It has the role of fungal metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, aromatic ether, cyclic ether, cyclic ketone.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C(O)=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has the role of bacterial metabolite. It is a conjugate acid of pyridinestrone-3-carboxylate. It is also related to or classified as 17-oxo steroid . It is also related to or classified as aza-steroid . It is also related to or classified as steroid acid.
The molecule <smiles>C1C(OC2=C(C(=C(C(=C2C1=O)O)C(CCCC(=O)O)/C=C/C3=CC=CC=C3)O)C(CCCC(=O)O)/C=C/C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O</smiles> is an O-acyltropine in which the acyl group is acetyl. It has the role of mouse metabolite. It is also related to or classified as O-acyltropine .
The molecule <smiles>CC(C1=CC=C(C=C1)C2=NNN=N2)(C(=O)O)N</smiles> is MTPG. It has the role of metabotropic glutamate receptor agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCOC(=O)CC1=C(N2C(=C(C=N2)C3=CC=CC=C3)N=C1C)C</smiles> is 2-(5,7-dimethyl-3-phenyl-6-pyrazolo[1,5-a]pyrimidinyl)acetic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has the role of metabolite. It has the role of phytoalexin. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCC(=O)[O-])C[C@H](CCS)S</smiles> is a dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrolipoic acid.
The molecule <smiles>O=C1OC[C@@H]2C=C[C@H]3[C@H]([C@@]2([C@@]1(O)CO)C)CC[C@H](C3)C</smiles> is Oblongolide W1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C</smiles> is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(/C=C/C=C\C=C\[C@@H](OO)CCCCC)=C\[C@H]([C@H](CCCC(O)=O)O)O</smiles> is A hydroperoxy(hydroxy)icosatetraenoic acid that is (7E,9E,11Z,13E)-icosatetraenoic acid carrying 2 hydroxy substituents at positions 5S and 6R as well as a hydroperoxy substituent at position 15S. It is a conjugate acid of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid.
The molecule <smiles>CCCCCC1=C(C(=CC=C1)O)C2=N[C@H](CS2)[C@H]3N([C@@H](CS3)[C@H](C(C)(C)C(=O)O)O)C</smiles> is a member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. It has a role as a metabolite and an antimicrobial agent. It is a member of thiazolidines, a member of phenols and a 3-hydroxy monocarboxylic acid.
The molecule <smiles>[H][P-]([H])[H]</smiles> is trihydridophosphate(.1-). It is also related to or classified as phosphorus hydride, inorganic radical anion.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7S,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O</smiles> is A steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl diphosphate having N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-). It is also related to or classified as N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol .
The molecule <smiles>C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O</smiles> is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It derives from an isophthalonitrile.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)(O)=O</smiles> is A hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a conjugate acid of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])[O-]</smiles> is a flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3'-bissulfate.
The molecule <smiles>O=C(C=C(C)C)[C@@H]([NH3+])CCC(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]24O[C@@H](O)[C@@]5([C@@H](O)CC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has the role of metabolite.  It is also related to or classified as secondary alcohol .  It is also related to or classified as lactol . It is also related to or classified as tetrol, cyclic ether, hexacyclic triterpenoid.
The molecule <smiles>[Na+].C[As](C)([O-])=O</smiles> is the organic sodium salt of dimethylarsinate. It has the role of herbicide. It has the role of buffer. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=C(O2)C(=O)OC</smiles> is 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (5-methoxycarbonyl-2-furanyl)methyl ester. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@@H]([C@H](O)[C@H]4O)CO</smiles> is Phloretin xylosyl-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COCCOC1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=CC=C2</smiles> is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine.
The molecule <smiles>CC(=O)NCCCC[C@H](N)C(O)=O</smiles> is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has the role of human metabolite. It is also related to or classified as N(6)-acyl-L-lysine . It is also related to or classified as acetyl-L-lysine.
The molecule <smiles>CC(C)(C)C(O)=O</smiles> is A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a conjugate acid of pivalate. It is also related to or classified as short-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2</smiles> is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages.
The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. Its functional parent is prostaglandin F2alpha-CoA(4-). It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CN3CCOCC3</smiles> is 4-(5-methyl-2-furanyl)-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as amino acid amide.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O</smiles> is A organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>[Na+].[O-]S(=O)(=O)CCN1CCOCC1</smiles> is the organic sodium salt that is the sodium salt of 2-(N-morpholino)ethanesulfonic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCOCCOC(=O)c1cccnc1</smiles> is beta-Butoxyethyl nicotinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-ribose 5-phosphate; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O</smiles> is a nicotinic acid dinucleotide. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a deamido-NAD zwitterion.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C</smiles> is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite.
The molecule <smiles>C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl</smiles> is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a quinolinemonocarboxylic acid, an organochlorine compound and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-).
The molecule <smiles>O=C1OC(CCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> is Heptyltyrazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O</smiles> is Cyclo-(L-tyrosyl-trans-4-hydroxy-L-proline). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12</smiles> is A monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is myricitrin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>[K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1</smiles> is the potassium salt of aminocyclopyrachlor. It has the role of herbicide. It is also related to or classified as potassium salt.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of idonic acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-idonate. It is also related to or classified as idonic acid.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C</smiles> is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a dichlorobenzene.
The molecule <smiles>CCC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C)OC(=O)CC)C</smiles> is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a sesquiterpenoid, a member of pyridines and a carboxylic ester.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)(O)=O</smiles> is A bis(hydroperoxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroperoxy groups are located at positions 5S and 15S. It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. It has the role of rat metabolite. It is a conjugate acid of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate. It is also related to or classified as bis(hydroperoxy)icosatetraenoic acid.
The molecule <smiles>CC(=CCO[C@H]1C2=C3[C@H](CC(OO[C@@H](N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5[C@@]1(C(=O)N6CCC[C@H]6C5=O)O)C</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has a role as a mycotoxin. It is an aromatic ether, a diol, an indole alkaloid, an organic heterohexacyclic compound and an organic peroxide. It derives from a verruculogen.
The molecule <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CC(C)(C)C</smiles> is 3-[(3,3-dimethyl-1-oxobutyl)amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O</smiles> is trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety. It is a conjugate base of an UTP.
The molecule <smiles>[H][C@]1(COC(O)(CC)C[C@@H]1O)C(=O)[C@H](CO)[C@H](O)[C@@]1(C)O[C@]1([H])[C@@H](C)\C=C/C</smiles> is A member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is polyketide. It is also related to or classified as primary alcohol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as lactol . It is also related to or classified as oxanes, beta-hydroxy ketone.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl)C(=O)NC2=O</smiles> is 2-chloro-4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-furanyl]benzoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as benzoic acids.
The molecule <smiles>Nc1nc(nc(C(O)=O)c1Cl)C1CC1</smiles> is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has the role of herbicide. It has the role of synthetic auxin. It is a conjugate acid of aminocyclopyrachlor(1-). It is also related to or classified as organochlorine pesticide, pyrimidines, cyclopropanes.
The molecule <smiles>C1=CC(=CC=C1CCN)O</smiles> is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.
The molecule <smiles>CC(=O)CC(C(=O)O)N</smiles> is a derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. It is a 4-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a valeric acid. It is a tautomer of a 2-amino-4-oxopentanoic acid zwitterion.
The molecule <smiles>C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O</smiles> is A dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate. It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a diol and a pentacyclic triterpenoid.
The molecule <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(=O)C(\O)=C(/O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. Its functional parent is fumaric acid. It is a conjugate acid of dihydroxyfumarate(2-). It is also related to or classified as 2-hydroxydicarboxylic acid, C4-dicarboxylic acid.