mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> is 3-Methoxynobiletin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(O)(C=1N=C(NC1)C(=O)C)C([H])(O)C([H])(O)CO</smiles> is 2-acetyl-4(5)-tetrahydroxybutyl imidazole. It has the role of immunosuppressive agent. It has the role of EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCC(=O)OCCC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It derives from an isoamylol.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylmannose comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis.
The molecule <smiles>CC(=O)N\C=C(\CC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[Mg++].[O-]S([O-])(=O)=O</smiles> is A magnesium salt having sulfate as the counterion. It has the role of fertilizer. It has the role of analgesic. It has the role of cardiovascular drug. It has the role of anticonvulsant. It has the role of anti-arrhythmia drug. It has the role of calcium channel blocker. It has the role of anaesthetic. It has the role of tocolytic agent. It is also related to or classified as organic magnesium salt, magnesium salt, metal sulfate.
The molecule <smiles>CC(CN(C)C)CN1c2ccccc2CCc2ccccc12</smiles> is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has the role of antidepressant. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is imipramine. It is also related to or classified as dibenzoazepine . It is also related to or classified as tertiary amino compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O</smiles> is a UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosaminouronate(3-).
The molecule <smiles>C=C(C(=O)O)OP(=O)(O)O</smiles> is a monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has a role as a fundamental metabolite. It is a monocarboxylic acid and a carboxyalkyl phosphate. It derives from an acrylic acid. It is a conjugate acid of a phosphonatoenolpyruvate and a phosphoenolpyruvate.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule <smiles>[C@H](CC(C)C)(NC(=O)C)C([O-])=O</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion .
The molecule <smiles>CC(=C)C1CCC(C)=CC1</smiles> is A monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has the role of human metabolite. It is also related to or classified as cycloalkene . It is also related to or classified as p-menthadiene.
The molecule <smiles>CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> is A beta-ionone compound having an (R)-hydroxy group at the 3-position. Its functional parent is beta-ionone. It is also related to or classified as apo carotenoid monoterpenoid.
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</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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>BrC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)O)=CC=C1</smiles> is CJ-19,784. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is also related to or classified as enal . It is also related to or classified as apo carotenoid.
The molecule <smiles>CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 12-deoxynogalonic acid, obtained by deprotonation of the carboxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 12-deoxynogalonic acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite, a radical scavenger and a xenobiotic metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is pregnenolone with a double bond between positions 16 and 17. Its functional parent is pregnenolone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as enone . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12</smiles> is the monohydrochloride salt of profenamine. An antimuscarinic, it is used 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 is also related to or classified as hydrochloride.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a branched amino oligosaccharide that is a heptadecasaccharide derivative comprising a linear trisaccharide of alpha-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide unit [linked (1->6)], and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1=CNC(=O)N2C1=NC=C2</smiles> is an organic heterobicyclic compound. It has a role as a mutagen. It derives from a cytosine. It derives from a hydride of an imidazo[1,2-c]pyrimidine.
The molecule <smiles>O=C(O)CCC(N=C(O)CN=C(O)C(N)CCC(=O)O)C(O)=NC1C(O)=NCC(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC2C(O)=NCC(O)=NC(C(O)=NCC(O)=NC(C(=O)N3CCCC3C(O)=NC(C(O)=NC4C(O)=NC(C(=O)N5CCCC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N6CCCC6C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N7CCCC7C(O)=NC(C(=O)N8CCCC8C(=O)O)CCSC)CC=9C=CC=CC9)CC(=N)O)CSSC4)CC(C)C)CC%10=CNC=%11C=CC=CC%11%10)CCCCN)CO)CSSC2)C(C)C)CC%12=CC=C(O)C=C%12)CCCCN)CSSC1)C)CCCCN)CO)CCCCN)CC%13=CNC=%14C=CC=CC%14%13)CC%15=CNC=%16C=CC=CC%16%15)CC=%17C=CC=CC%17</smiles> is Guangxitoxin 1E. It has the role of potassium channel blocker. It is also related to or classified as organic molecular entity.
The molecule <smiles>Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O</smiles> is A beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a conjugate acid of licodione(1-). It is also related to or classified as resorcinols, beta-diketone, dihydrochalcones, aromatic ketone.
The molecule <smiles>ClC1=C(O)C=C(C)C2=C1OC=3C(Cl)=C(O)C=C(C23)C</smiles> is 4,6-dichloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound . It is also related to or classified as dibenzofurans.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)CO)O</smiles> is hydroxyclavatol. Its functional parent is clavatol. It is also related to or classified as polyketide . It is also related to or classified as resorcinols.
The molecule <smiles>C\C=C\C(=O)C1C(C)=CCCC1(C)C</smiles> is an enone with a trimethylcyclohexenyl substituent at C-1. It has the role of fragrance. It has the role of allergen. It is also related to or classified as enone .
The molecule <smiles>OP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a triphosphate ion and a monovalent inorganic anion. It is a conjugate base of a triphosphoric acid. It is a conjugate acid of a triphosphate(2-).
The molecule <smiles>[H][C@@]12[C@@H]3C[C@@]4([C@@](N(C5=CC=CC=C54)C)([C@@]6(C[C@H]1/C(/CN36)=C\C)[H])[H])[C@@H]2OC(C=7C=C(C(=C(C7)OC)OC)OC)=O</smiles> is A monoterpenoid indole alkaloid with formula C30H34N2O5. It has the role of plant metabolite. Its functional parent is 3,4,5-trimethoxybenzoic acid. It is also related to or classified as benzoate ester, tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42</smiles> is a phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has the role of androgen. It has the role of human metabolite. Its functional parent is 5alpha-androstane. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as androstanoid.
The molecule <smiles>CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is A carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is also related to or classified as methyl ester . It is also related to or classified as polyphenol, carbopolycyclic compound, tetracenomycin, tetracenequinones.
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)CC3=CN=CC=C3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-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>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (11Z,14Z)-eicosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O</smiles> is A thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. Its functional parent is glucoberteroin. Its functional parent is pentylglucosinolic acid. It is also related to or classified as omega-[(methylsulfinyl)alkyl]glucosinolic acid.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O</smiles> is A semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has the role of antibacterial drug. It is a conjugate acid of azlocillin(1-).   It is also related to or classified as penicillin . It is also related to or classified as semisynthetic derivative, penicillin allergen.
The molecule <smiles>C(CCCCCCCC)/C=C/C(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7S,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1(O)[C@H](O)[C@@H](O)C=C(O1)C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hexuronate . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1C/C(=C\\C(=O)C(=O)O)/[C@@H]2[C@H]([C@@H]1O)O2</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, a secondary alcohol, an epoxide, an enone and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate.
The molecule <smiles>C(C=1OC([C@H]([C@H](C1)O)O)O)([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hexuronate . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(CC/C=C(\\C)/C=O)/C=C/O</smiles> is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is an enol, an alpha,beta-unsaturated aldehyde and a terpenoid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O</smiles> is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. Its functional parent is phytanic acid. It is also related to or classified as 2-hydroxy fatty acid .
The molecule <smiles>CC[Si](C)(C)C</smiles> is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group. It is also related to or classified as organosilicon compound.
The molecule <smiles>O=C1C(C(CC1)CC(OC)=O)CCCCC</smiles> is methyl 2-(3-oxo-2-pentylcyclopentyl)acetate. Its functional parent is jasmonic acid. It is also related to or classified as lipid .
The molecule <smiles>CCCCC/C=C\\C=C\\C=C\\CCCCCCC(=O)O</smiles> is a conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8E,10E,12Z-geoisomer) It has a role as a plant metabolite. It is an omega-6 fatty acid and a conjugated linolenic acid.
The molecule <smiles>O(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)C2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> is Tetrahydoxy-flavanone pentoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)OC([C@@H]([NH3+])CC(=O)[O-])=O)(CC[C@@]4([C@H](C)\C=C\[C@@H](C(C)C)C)[H])[H])C)[H])C</smiles> is A conjugated sterol that is produced by the tRNA-dependent addition of L-aspartate to the 3beta-OH group of ergosterol. Major microspecies at pH 7.3. Its functional parent is ergosterol. It is also related to or classified as L-aspartic acid derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of an oscr#28(1-).
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1</smiles> is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-37567. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C([O-])[C@H](NC(=O)C)CCC(=O)[O-]</smiles> is an N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-glutamic acid. Major microspecies at pH 7.3. Its functional parent is D-glutamate(1-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acetyl-D-amino acid anion .
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)O)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.
The molecule <smiles>[H]S([H])([H])[H]</smiles> is tetrahydridosulfur. It is also related to or classified as sulfur hydride, mononuclear parent hydride.
The molecule <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O)=O</smiles> is (-)-2'-epi-GR24 ABC-rings.  It is also related to or classified as enol . It is also related to or classified as gamma-lactone . It is also related to or classified as indenofuran.
The molecule <smiles>CC(CC1=CC=CC=C1)N</smiles> is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.
The molecule <smiles>[H]C12CCC3([H])C4([H])CCC(C(=O)C)C4(C)CC(O)C3([H])C2(C)CCC(O)C1</smiles> is A C21-steroid that is 5alpha-pregnane substituted by an alpha-hydroxy group at position 3, a beta-hydroxy group at position 11 and an oxo group at position 20. It is a metabolite of progesterone. It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O</smiles> is (-)-2'-epi-GR24. It is also related to or classified as (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one . It is also related to or classified as indenofuran, strigolactone.
The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. It is a 3beta-hydroxy steroid, a cholestanoid and a 24-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
The molecule <smiles>O=[N+]([O-])/C(=C(/C=C/C=C/C=C(/[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)O[C@@H]2C)C)(C)C)\C)\C)/C</smiles> is Lajollamycin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12OC(=O)\C(=C\O)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1</smiles> is an indenofuran that is (3aS,8bR)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan substituted by oxo, hydroxymethylidene, hydroxy, methyl, and methyl groups at positions 2, 3, 4, 8, and 8, respectively.  It is also related to or classified as enol . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as indenofuran.
The molecule <smiles>[H]C(CCCCCCCCC)=CC(O)=O</smiles> is A dodecenoic acid having its double bond at position 2. It is also related to or classified as dodecenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(CC[C@H](C([C@H]4C3)(C)C)O)C)O)C</smiles> is a stilbenoid isolated from Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as a metabolite. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid.
The molecule <smiles>C(CCCCCCCC)CCCCCCCC(C(O)=O)=O</smiles> is A 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. Its functional parent is octadecanoic acid. It is a conjugate acid of 2-oxooctadecanoate. It is also related to or classified as 2-oxo monocarboxylic acid .