mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](C(=O)NCCOC(=O)C[C@](CC(=O)O)(C(=O)O)O)N1C(=O)CCC1(C(=O)O)O.[Fe]</smiles> is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-).
The molecule <smiles>O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO</smiles> is (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid. It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp(2-). It is also related to or classified as neuraminic acids.
The molecule <smiles>C[N+]12CCC3=CC4=C(C(=C3[C@@H]1[C@H](C5=C(C2)C(=C(C=C5)OC)OC)O)O)OCO4</smiles> is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It derives from a (S)-canadine.
The molecule <smiles>COC1=CC(=C(C=C1)Cl)S(=O)(=O)NC(=O)C2=CN3C=C(C=C(C3=N2)Cl)C(F)(F)F</smiles> is a member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has a role as a nematicide and an agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a monomethoxybenzene, a member of monochlorobenzenes, an organofluorine pesticide, an imidazopyridine and a N-sulfonylcarboxamide.
The molecule <smiles>Oc1cc(C=O)cc2c3ccccc3[nH]c12</smiles> is O-Demethylmurrayanine. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)N[C@@H](CC(=O)O)C(=O)O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid.
The molecule <smiles>C(C(=O)O)(N)NC(=O)N</smiles> is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion.
The molecule <smiles>CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=CO4)O</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a polyphenol.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O</smiles> is CDP-4-dehydro-6-deoxy-D-glucose. Its functional parent is CDP-D-glucose. It is a conjugate acid of CDP-4-dehydro-6-deoxy-D-glucose(2-). It is also related to or classified as CDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc2c(c1)[nH]c1c(O)cc(C=O)cc21</smiles> is 3-Formyl-1-hydroxy-7-methoxycarbazole. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>C(C(C(CCl)Cl)Cl)Cl</smiles> is a chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has a role as a human metabolite. It is a chloroalkane and a volatile organic compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO</smiles> is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a palmitoyl group. It has a role as a nonionic surfactant.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O</smiles> is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as steroid acid anion.
The molecule <smiles>COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1</smiles> is Clausine E. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CC(=O)[C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate.
The molecule <smiles>COC1=CC=CC(=C1O)/C=N/NC2=CC=CC=N2</smiles> is a hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has a role as a chelator. It is a member of phenols, an aromatic ether, a member of pyridines and a hydrazone. It derives from a salicylaldehyde.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc. It is also related to or classified as acetamides, high-mannose oligosaccharide, amino nonasaccharide.
The molecule <smiles>CC(=O)C(=O)[C@H](CO)O</smiles> is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has a role as an Escherichia coli metabolite. It is an alpha-diketone and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c2C=CC(C)(C)Oc2cc2oc(=O)ccc12</smiles> is Xanthoxyletin. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid.
The molecule <smiles>C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)[O-])C(=O)O)[O-])[O-])C(=O)O</smiles> is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a tricarboxylic acid trianion and a pyrroloquinoline. It is a conjugate base of a pyrroloquinoline quinol. It is a conjugate acid of a pyrroloquinoline quinol(4-).
The molecule <smiles>COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc21</smiles> is 7-Methoxyheptaphylline. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C</smiles> is a tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has a role as a proteasome inhibitor. It is a member of morpholines and a tripeptide.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.
The molecule <smiles>CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12</smiles> is A member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has the role of adrenergic antagonist. It has the role of histamine antagonist. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of antidyskinesia agent. It is also related to or classified as phenothiazines, tertiary amino compound.
The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC=CC=C3)/C=C/C4=CC=CC=C4</smiles> is Xenocockiamide B. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a heptasaccharide derivative corresponding to the carbohydrate portion of ganglioside GT1b. It is an amino oligosaccharide and a heptasaccharide derivative.
The molecule <smiles>Oc1ccccc1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2'. It has the role of anti-inflammatory agent. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as phenols .
The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of a dTDP-4-dehydro-beta-L-rhamnose(2-).
The molecule <smiles>CC(C)=CCc1c(O)c(C=O)cc2c3ccccc3[nH]c12</smiles> is Heptaphylline. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose.
The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C</smiles> is a cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(Cc1c[nH]c2c(O)cccc12)C(O)=O</smiles> is A hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has the role of human urinary metabolite. It is also related to or classified as hydroxytryptophan.
The molecule <smiles>N=[N-]</smiles> is diazenide. It is a conjugate acid of dinitride(2-). It is also related to or classified as nitrogen hydride.
The molecule <smiles>O=C1N2C=3C(=C4C2=CC=CC4=O)C=CNC3C=C1</smiles> is Amalorin. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>Cc1cc2c3ccccc3[nH]c2c2C=CC(C)(C)Oc12</smiles> is Girinimbine. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>O[AsH][O-]</smiles> is an arsenic oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonite(2-).
The molecule <smiles>CC(=O)NCCCCC(=O)C(=O)O</smiles> is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It derives from a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexanoate.
The molecule <smiles>[H]C(CCCCCCCCCCCCC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has the role of Saccharomyces cerevisiae metabolite.  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as hexadecenoyl-CoA.
The molecule <smiles>CC1=NC=C(C(=C1O)C(=O)O)CO</smiles> is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a human metabolite and a mouse metabolite. It is a member of methylpyridines, a hydroxymethylpyridine, a monohydroxypyridine and a vitamin B6. It derives from an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.
The molecule <smiles>C1CCC(CC1)N=C=NCCN2CCOCC2</smiles> is a carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has a role as a cross-linking reagent. It is a carbodiimide and a member of morpholines.
The molecule <smiles>CC1(C)Oc2ccc3[nH]c4cc(O)c(C=O)cc4c3c2C=C1</smiles> is Clauraila D. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CCCCC[C@@H]1[C@@H](C2=C(C=CC(=C2)OC)C(=O)O1)OC(=O)C</smiles> is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and an aromatic ether. It derives from a 3,4-dihydroisocoumarin.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues with at the reducing end beta-D-galactose linked in a (2->3), (1->3) and (1->4) sequence. It is also related to or classified as neuraminic acids.
The molecule <smiles>COC(=O)c1ccc2[nH]c3ccc4OC(C)(C)C=Cc4c3c2c1</smiles> is Clauraila C. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a hexacosane.
The molecule <smiles>C(C[C@@H](C(=O)N)N)C[NH+]=C(N)N</smiles> is a guanidinium ion resulting from the protonation of the guanidinyl group of L-arginine amide. It is a conjugate acid of a L-arginine amide.
The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> is Hancockiamide G. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotetraose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyranosyl residue joined in sequence by (1->4) glycosidic bonds.  It is also related to or classified as oligosaccharide . It is also related to or classified as glucotetraose.
The molecule <smiles>C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (S,S)-9,10-dihydroxyoctadecanoic acid. It is also related to or classified as hydroxy fatty acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>Cc1cc2c3cccc(O)c3[nH]c2c2C=CC(C)(C)Oc12</smiles> is Clauraila B. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of octacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyoctacosanoate.
The molecule <smiles>C(CC(=O)O)CNC(=O)CC[C@@H](C(=O)O)N</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a N-acyl-gamma-aminobutyric acid. It contains a L-gamma-glutamyl group. It is a conjugate acid of a 4-(L-gamma-glutamylamino)butanoate.
The molecule <smiles>O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3[C@H]([C@@H]2C1(C)C)O)C)C)(C)C</smiles> is Janthitrem A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is the conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3. It derives from a L-phenylalaninate. It is a conjugate base of a N-acetyl-L-phenylalanine. It is an enantiomer of a N-acetyl-D-phenylalaninate.
The molecule <smiles>COc1ccc2c(c1)[nH]c1c(OC)cc(C=O)cc21</smiles> is Clauraila A. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CCOC(=O)CCCCCCCC=C</smiles> is the fatty acid ethyl ester of dec-9-enoic acid. It has a role as a metabolite. It derives from a dec-9-enoic acid.
The molecule <smiles>CSCCCCC/C=N/O</smiles> is a 6-methylthiohexanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 6-(methylsulfanyl)hexanal oxime.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)O)/C)/CCCC(C)(C)O</smiles> is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.
The molecule <smiles>CC(C)C[C@@H](NC(=O)c1nc(C(C)C)c(=O)[nH]c1C)C(=O)N[C@@H](C)C(O)=O</smiles> is JBIR-57. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>COC1=CC(=CC(=C1)OC)OC</smiles> is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.
The molecule <smiles>CC1=NC=CC2=C1NC3=CC(=C(C=C23)Br)OC</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, an organobromine compound and a semisynthetic derivative. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+).
The molecule <smiles>C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4(C[C@@](C[C@@H]5O)(C)C(O)=O)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H46O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite. Its functional parent is ursane.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cyclic ketone.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid triterpenoid.
The molecule <smiles>CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O</smiles> is A fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is also related to or classified as fenchone .
The molecule <smiles>CCc1[nH]c(=O)c(nc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O)C(C)C</smiles> is JBIR-56. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-glutamine.