mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCOC</smiles> is [(8R,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as trihydroxyflavone, trisaccharide derivative, kaempferol O-glucoside.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>Oc1cccc(c1)S(O)(=O)=O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-3. It has the role of metabolite. Its functional parent is phenol. It is also related to or classified as arenesulfonic acid.
The molecule <smiles>C(N1C=[N+](C)C=C1)CCC</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is butyl. It is also related to or classified as 1-alkyl-3-methylimidazolium .
The molecule <smiles>[H][C@]1(OC[C@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(OC)c(OC)c(OC)c1</smiles> is A disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has the role of metabolite. It has the role of radical scavenger. Its functional parent is 3,4,5-trimethoxyphenol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as benzoate ester, methoxybenzenes, disaccharide derivative.
The molecule <smiles>C[NH2+]CC(C1=CC=CC=C1)O</smiles> is an ammonium ion that is the conjugate acid of N-methylphenylethanolamine; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a N-methylphenylethanolamine.
The molecule <smiles>C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.
The molecule <smiles>[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1</smiles> is (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine. It is also related to or classified as morpholines, anthracenes, bipiperidines, N-acylpiperidine.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)C3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at the 3' position has been converted to the corresponding D-galactopyranosyl derivative. Its functional parent is lactose. Its functional parent is D-galactopyranose. It is also related to or classified as partially-defined glycan, trisaccharide.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal hydrogenation of the C=C bond of tetradecasphingosine.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched heptasaccharide derivative consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is also related to or classified as glucosamine oligosaccharide, heptasaccharide derivative.
The molecule <smiles>CC(C)NCCN</smiles> is a primary aliphatic amine that is ethane-1,2-diamine substituted by an isopropyl group at the N atom. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)\C=C\c1cc(O)cc(O)c1</smiles> is A lignan that is (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanol which is  substituted by a 2-(3,5-dihydroxyphenyl)ethenyl group at position 6 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3. It is a stilbenolignan isolated from the seeds of Aiphanes aculeata and exhibits potent inhibitory efficacy against cyclooxygenase-1 and -2 (COX-1 and COX-2). It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is also related to or classified as lignan . It is also related to or classified as stilbenoid, aromatic ether, benzodioxine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an octatriacontatetraenoate that is the conjugate base of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid.
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)OC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>OC(Cc1ccccc1)C([O-])=O</smiles> is A 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. Its functional parent is lactate. It is also related to or classified as 2-hydroxy carboxylate .
The molecule <smiles>O[C@@H](CCCCCCCC(O)=O)\C=C\C=C\CCCCC</smiles> is 9S-hydroxy-10E,12E-octadecadienoic acid. It is also related to or classified as hydroxy polyunsaturated fatty acid, octadecadienoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(cc1)\C=C\C(=O)CC(=O)\C=C\c1ccc(O)cc1</smiles> is A beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups. It has the role of metabolite. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor. Its functional parent is 4-coumaric acid.  It is also related to or classified as enone . It is also related to or classified as polyphenol, beta-diketone, diarylheptanoid.
The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O</smiles> is the organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>[H][C@@]12CCC(=C)[C@]3([H])C[C@@]4(O)[C@](O)(CC[C@]44C(=O)C[C@@]5([H])C(=C)CC[C@@]6([H])C(=C)C(=O)O[C@]6([H])[C@@]45[H])[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as spiro compound, sesquiterpene lactone.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)[O-])O</smiles> is conjugate base of (2S)-2-hydroxyphytanic acid. It is a (2S)-2-hydroxy monocarboxylic acid anion, an isoprenoid and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a (2S)-2-hydroxyphytanic acid.
The molecule <smiles>C[C@H]1C[C@](C[C@H]([C@]2([C@H]3[C@]1(CCC3)CCC2C)C)O)(C)C=C</smiles> is a tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. It is an organic hydroxy compound, a tricyclic diterpenoid and an alkene.
The molecule <smiles>OC(CCCCC)C=CC=CCCCCCCCC(OC)=O</smiles> is 13(S)-HODE methyl ester.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>C[C@H](CN)C(O)=O</smiles> is the (R)-enantiomer of 3-aminoisobutyric acid. It is a conjugate acid of (R)-3-aminoisobutyrate. It is also related to or classified as 3-aminoisobutyric acid .
The molecule <smiles>[39Ar]</smiles> is a trace radioisotope of argon with atomic mass of 38.964313 and a half-life of 269 years. It has a role as an isotopic tracer.
The molecule <smiles>CCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is also related to or classified as sphingoid .
The molecule <smiles>C12=C(C(=C3OC=CC3=C1OC)OC)OC(C)=CC2=O</smiles> is A furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has the role of bronchodilator agent. It has the role of cardiovascular drug. It has the role of vasodilator agent. It has the role of anti-asthmatic agent. Its functional parent is 5H-furo[3,2-g]chromen-5-one. It is also related to or classified as furanochromone, organic heterotricyclic compound, oxacycle.
The molecule <smiles>[H][C@]1(CS[C@]([H])(N1C)[C@@]1([H])CSC(=N1)c1c(O)cccc1CCCCC)[C@@H](O)C(C)(C)C(O)=O</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 the role of metabolite. It has the role of antimicrobial agent. It is also related to or classified as phenols . It is also related to or classified as thiazolidines, 3-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@@H]1CC(=O)[C@H](C(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</smiles> is a dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.
The molecule <smiles>CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2</smiles> is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a 2-(dimethylamino)ethyl group. It is a cyclic acetal, an organic heterotetracyclic compound and a tertiary amino compound.
The molecule <smiles>CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. Its functional parent is benzoic acid. It is also related to or classified as primary alcohol .   It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as benzoic acids, secondary amino compound.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(OC)C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Rubrumline N. 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]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-[(3R,9S,10S)-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>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)[C@H](O)Cc1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O</smiles> is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has a role as a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid and an androstanoid. It derives from a hydride of a 5beta-androstane.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A branched hexasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp with configuration alpha at the anomeric centre of the galactose residue at the reducing end. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp .
The molecule <smiles>COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1</smiles> is A heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has the role of metabolite. It has the role of platelet aggregation inhibitor. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OS(=O)(=O)O)C)O5)C)CO</smiles> is a withanolide that is 2,3-dihydrowithaferin A substituted by a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a steroid sulfate, a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N</smiles> is the acetate ester, with S configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy. It has a role as an anticonvulsant and a drug allergen. It is an acetate ester, a dibenzoazepine, a carboxamide and a member of ureas. It derives from a licarbazepine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. Its functional parent is beta-(1->6)-galactobiose. Its functional parent is beta-D-Galp-(1->6)-D-GlcNAcp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is also related to or classified as sphingoid .
The molecule <smiles>[Cl-].CCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 1-ethyl-3-methylimidazolium. It is also related to or classified as organic chloride salt, ionic liquid.
The molecule <smiles>Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1</smiles> is an imidazopyridine that is 1H-imidazo[4,5-c]pyridin-2-amine substituted by a 4,5-dibromo-1H-pyrrol-2-yl group at position 4. It is an alkaloid isolated from a marine sponge Agelas nakamurai and acts as an inhibitor of the matrix metalloproteinases, the key enzymes involved in tumour growth, migration, angiogenesis, invasion and metastasis. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of matrix metalloproteinase inhibitor. It is also related to or classified as alkaloid .   It is also related to or classified as organobromine compound . It is also related to or classified as pyrroles, aromatic amine, imidazopyridine.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycocholic acid.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 2'. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is a trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-L-rhamnoside(1-).
The molecule <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is ethyl. It is also related to or classified as 1-alkyl-3-methylimidazolium .
The molecule <smiles>[H][C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H](Oc2cc3c(C(=O)c4c(O)c(C)ccc4[C@@]3(C)OO[C@]3(C)c4ccc(C)c(O)c4C(=O)c4c(C)c(C(O)=O)c(O)cc34)c(C)c2C(O)=O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has the role of metabolite. It has the role of antimicrobial agent. It is also related to or classified as glycoside .  It is also related to or classified as phenols . It is also related to or classified as organic peroxide, dicarboxylic acid, anthracenes, disaccharide derivative.
The molecule <smiles>CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydodecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (R)-3-hydroxylauric acid. It is a conjugate acid of a (R)-3-hydroxylauroyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has a role as an antigen. It derives from an alpha-D-galactose.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside that is alpha-D-galactopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is also related to or classified as alpha-D-glucoside .  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as glycosyl glycoside.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-xylose. Its functional parent is D-glucopyranose. It is also related to or classified as glycoside . It is also related to or classified as glycosylglucose.