mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CC(=O)C3=CC=CC=C3)CO</smiles> is 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO</smiles> is Hirsutalin C, (rel)-. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSC3=CC=CC=C3Cl)C</smiles> is 2-[[(2-chlorophenyl)thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from an icas#16, a bhas#16 and a (3R,9R)-3,9-dihydroxydecanoic acid.
The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O</smiles> is the 5-succinimidyloxycarbonyl isomer of Alexa Fluor 594. It is also related to or classified as Alexa Fluor 594.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@@]36CCC(=O)O6)(C)O)CCC(=O)OC.[Fe]</smiles> is a carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, an oxaspiro compound and a methyl ester. It derives from a cis-heme d hydroxychlorin gamma-spirolactone and a methanol.
The molecule <smiles>C[C@H]1CCC(=O)[C@](C[C@@H]([C@@H]2[C@@H]([C@H]1O)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C</smiles> is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, an acetate ester, a cyclic ketone and a secondary alcohol.
The molecule <smiles>C12=C(C(C=C(O1)C3=CC=C(OC)C(=C3)O)=O)C(=CC(=C2)OC)O</smiles> is luteolin 4',7-dimethyl ether.  It is also related to or classified as 3'-hydroxyflavonoid . It is also related to or classified as dimethoxyflavone, dihydroxyflavone.
The molecule <smiles>C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F</smiles> is A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has the role of P450 inhibitor. It is also related to or classified as tertiary alcohol . It is also related to or classified as difluorobenzene . It is also related to or classified as pyrimidines, conazole antifungal drug, triazole antifungal drug.
The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)[C@@H](C)C(=O)O</smiles> is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a dicarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C\C</smiles> is 19(E)-18-Demethoxygardfloramine-N(4)-oxide. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as tropane alkaloid.
The molecule <smiles>COCCNC(=O)C(C1=CC=C(C=C1)Cl)N(C2=CN=CC=C2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-pyridinyl)amino]-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CC(=O)C3=CC=CC=C3)CO</smiles> is 2',4',6',beta-Tetrahydroxychalcone 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)C[C@H](OC(=O)C(CC)OC(=O)CCC)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O</smiles> is Hirsutalin B, (rel)-. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C(=O)(CNC(=O)CN)N1[C@H](C(=O)O)CCC1</smiles> is A tripeptide composed of glycine, glycine and L-proline amino acids joined in sequence by peptide linkages. It is also related to or classified as tripeptide .
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)[O-])O</smiles> is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3R)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxytetradecanoic acid. It is an enantiomer of a (S)-3-hydroxytetradecanoate.
The molecule <smiles>C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)O)C4=CC(=C(C=C4)O)C(=O)O</smiles> is a member of the class of benzoisoquinolines that is 6-amino-1,3-dioxo-5-sulfobenzo[de]isoquinoline substituted at position 2 by a 3-carboxy-4-hydroxyphenyl group. The disodium salt is the histological dye 'Chrome fast yellow 8GL'. It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine, a benzoisoquinoline, a monohydroxybenzoic acid and a dicarboximide. It is a conjugate acid of a Chrome fast yellow 8GL(2-).
The molecule <smiles>c1ccc2c[o+]ccc2c1</smiles> is an organic cation that is isochromene with a protonated oxygen. It is also related to or classified as organic cation, mancude organic heterobicyclic parent.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is the diphosphate of the polyprenol compound geraniol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl diphosphate(3-).
The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)[C@H](O)CC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)COC(=O)CCC</smiles> is Hirsutalin A. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c41</smiles> is 19-Z-Gardfloramine-9-O-beta-D-glucopyranoside, (rel)-. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Coreopsin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(C2=C(C=CC3=C(C=CC=C3O2)O)C4=C1OC(C=C4)(C)C)O</smiles> is an organic heterotetracyclic compound that is 3H-chromeno[6,5-b][1]benzoxepine substituted by geminal methyl groups at position 3, a single methyl group at position 5 and hydroxy groups at positions 6 and 11. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a polyphenol, a cyclic ether and an organic heterotetracyclic compound.
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)[O-])O)C3=CC=C(C=C3)O</smiles> is a flavonoid oxoanion that is the conjugate base of (S)-naringenin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a (S)-naringenin.
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)C(=O)C3=CC=CC=C3</smiles> is N-[(4R,7S,8S)-5-benzoyl-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>COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5</smiles> is a benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is a benzazepine alkaloid, a benzazepine alkaloid fundamental parent, an organic heteropentacyclic compound, an enol ether, a cyclic acetal, a secondary alcohol and a tertiary amino compound.
The molecule <smiles>Nc1ccc(Cl)cc1Cl</smiles> is A dichloroaniline carrying chloro substituents at positions 2 and 4. It is also related to or classified as dichloroaniline .
The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C=C/1\\[C@@H](O1)CCCCCCCC(=O)O</smiles> is an epoxy fatty acid that is oxirane substituted by a (2Z)-oct-2-en-1-ylidene group and a 7-carboxyheptyl group at positions 2 and 3, respectively. It is a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a (9S),10-epoxy-(10,12Z)-octadecadienoate.
The molecule <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as benzoate ester, dimethoxybenzene, monosaccharide derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCS(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-sulfinopropionyl-CoA.
The molecule <smiles>CC(C)NCC(O)COc1cccc2[nH]ccc12</smiles> is A member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has the role of beta-adrenergic antagonist. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of antiglaucoma drug. It has the role of serotonergic antagonist.  It is also related to or classified as secondary amine . It is also related to or classified as indoles.
The molecule <smiles>[H]C(C(O)=O)=C(C)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> is any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration. It is a conjugate acid of abscisates. It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as apo carotenoid sesquiterpenoid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(O)C=C4)C=C(O)C2)C</smiles> is Eriodictyol 5-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(N=C(C(=O)N1CC(=O)NC2=CC(=CC(=C2)OC)OC)C3=CC=CC=C3)C</smiles> is N-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-5-oxo-4-phenyl-1-imidazolyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1C[C@@H]([C@@]2([C@@H]3[C@@]1([C@@H]4CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)OC2=O)C)O</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1alpha (4alpha using gibbane skeletal numbering).
The molecule <smiles>[H][C@@]12CC(=O)N1CCCS2</smiles> is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams.  It is also related to or classified as cephams . It is also related to or classified as natural product fundamental parent, saturated organic heterobicyclic parent.
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]11O[C@H]1[C@H]3O</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 7 and an epoxy group across positions 5 and 6 (the 3beta,5alpha,6alpha,7alpha stereoisomer). It has been isolated from Aspergillus ochraceus as well as Penicillium commune. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as epoxy steroid, ergostanoid.
The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=C2C(=O)C3=CC=CC=C3C2=O)C</smiles> is 1-[1-(1,3-dioxo-2-indenylidene)ethyl]-4-piperidinecarboxylic acid ethyl ester. It is also related to or classified as indanones, cyclic ketone.
The molecule <smiles>CC1([C@@H]([C@@H](CC(=C)[C@@]12CCC(=O)C=C2)O)Br)C</smiles> is a sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has a role as an algal metabolite and a marine metabolite. It is an organobromine compound, a spiro compound, an olefinic compound, a sesquiterpenoid and a secondary alcohol.
The molecule <smiles>C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4C(=O)N[C@@H](CS1)C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@@H](C(SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCCN)N)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@H](C(=O)O)O)CC(=O)N)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8</smiles> is a 19-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an antimicrobial agent, a bacterial metabolite and an apoptosis inducer. It is a heterodetic cyclic peptide and a macrocycle.
The molecule <smiles>Oc1cc2ccccc2[o+]c1-c1ccccc1</smiles> is an anthocyanidin cation that is flavylium substituted by a hydroxy group at position 3. It is also related to or classified as anthocyanidin cation .
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)N1C(=NC(=N1)CC(=O)O)C2=CC=C(C=C2)Cl</smiles> is a member of the class of triazoles that is 1H-triazole that is substituted at positions 1, 3 and 5 by isopropyl, carboxymethyl and p-chlorophenyl groups, respectively. It has been found to produced bleaching of new growth on a variety of dicotyledonous weeds and is a potent inhibitor of Arabidopsis (Arabidopsis thaliana) seedling growth. It has a role as a plant growth retardant and a herbicide. It is an organochlorine compound, a member of triazoles and a monocarboxylic acid.
The molecule <smiles>COc1cc(cc(OC)c1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits  inhibitory effect on nitric oxide production. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as benzoate ester, dimethoxybenzene, monosaccharide derivative.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> is Naringenin 4'-O-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by beta-hydroxy groups at positions 3 and 6. It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 5beta-hydroxy steroid, ergostanoid.
The molecule <smiles>CC(=O)OC/C=C/C1=CC=CC=C1</smiles> is an acetate ester resulting from the formal condensation of cinnamyl alcohol with acetic acid. Found in cinnamon leaf oil. It has a role as a fragrance, a metabolite and an insecticide. It derives from a cinnamyl alcohol.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>c1ccc2[o+]cccc2c1</smiles> is A member of the class of chromenyliums that is chromene with a protonated oxygen. It is also related to or classified as chromenyliums.
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-42563. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=CC(=C1)C=C)O</smiles> is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite.
The molecule <smiles>O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. Its functional parent is beta-L-Fucp-(1->4)-alpha-D-Galp. Its functional parent is alpha-D-Glcp-(1->3)-alpha-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>N=S=O</smiles> is an imide in which an imino group and an oxo group are both attached to an atom of sulfur. It is also related to or classified as imide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CN=C(N)N)C(=O)O</smiles> is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)O[C@@H]([C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent. It has the role of plant metabolite.   It is also related to or classified as carboxylic ester . It is also related to or classified as beta-D-glucosiduronic acid, pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)C</smiles> is Isookaninrhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NC(=O)NCO</smiles> is A member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a hydroxymethyl group. It is also related to or classified as ureas.
The molecule <smiles>CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O</smiles> is an  ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite. Its functional parent is cerevisterol. It is also related to or classified as ether . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 5alpha-hydroxy steroid, ergostanoid.