mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)C1)C=C</smiles> is a pimarane diterpenoid that is pimarane which has been dehyrogenated to introduce double bonds at positions 7-8 and 15-16, which has a beta-hydrogen in place of an alpha-hydrogen at position 9, and in which one of the hydrogens of the beta-methyl group at position 4 has been replaced by a hydroxy group. It is a pimarane diterpenoid and a primary alcohol.
The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C5=C(C(=O)c4cc1C(=O)[C@]2(O)OC3)S(=O)(=O)CCN5</smiles> is an organic heterohexacyclic compound that is isolated from New Caledonian deep water sponge and exhibits antiplasmodial properties. It has the role of metabolite. It has the role of antiplasmodial drug. Its functional parent is alisiaquinone A.  It is also related to or classified as secondary amine . It is also related to or classified as sulfone . It is also related to or classified as p-quinones, organic heterohexacyclic compound, cyclic hemiketal.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-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>CC1(C)COC(=O)[C@@H]1O</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and two methyl groups at position 4 (the R-stereoisomer). It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is (R)-pantoic acid. It is also related to or classified as butan-4-olide.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(OCC(O)=O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring. It is also related to or classified as monocarboxylic acid, uridines.
The molecule <smiles>OC(=O)CNC(=O)Cc1cccnc1</smiles> is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has the role of metabolite. It is also related to or classified as N-acylglycine . It is also related to or classified as pyridines.
The molecule <smiles>[Cl-].CCCCCCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 1-hexyl-3-methylimidazolium. It is also related to or classified as organic chloride salt.
The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=C(OC)C(=O)c4cc1C(=O)[C@]2(O)OC3</smiles> is A heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has the role of metabolite. It has the role of antiplasmodial drug. Its functional parent is alisiaquinone A. It is also related to or classified as p-quinones, organic heteropentacyclic compound, cyclic hemiketal.
The molecule <smiles>CC1=NC(=CC=C1)CO/N=C(\\C)/C2=CC(=C(C=C2)Cl)CNC(=O)OC</smiles> is a carbamate ester that is the methyl ester of (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamic acid. A fungicide having excellent activity against a wide range of plant pathogenic fungi, especially gray mould diseases caused by Botrytis cinerea. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate fungicide and a methyl (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is an amino trisaccharide that consists of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
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)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10S)-12-[(2R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O</smiles> is A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It is also related to or classified as pantothenate . It is also related to or classified as vitamin B5.
The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphosphingolipid that is 15-methylhexadecasphing-4-enine substituted at position 1 by a phosphocholine moiety. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as ammonium betaine, phosphosphingolipid, phosphocholines.
The molecule <smiles>COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12</smiles> is Khellol glucoside. It is also related to or classified as organic heterotricyclic compound, oxacycle.
The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=CC(=O)c4cc1C(=O)[C@]2(O)OC3</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has the role of metabolite. It has the role of antiplasmodial drug. It has the role of marine metabolite. Its functional parent is 1,4-naphthoquinone. It is also related to or classified as p-quinones, organic heteropentacyclic compound, cyclic hemiketal.
The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)(O)O)N(C)C</smiles> is the 2'-O-phospho derivative of oleandomycin. It derives from an oleandomycin. It is a conjugate acid of an oleandomycin 2'-O-phosphate(1-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at the 4' position has been converted into the corresponding beta-L-fucopyranoseide. It derives from a lactose.
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](OC(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-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-D-Glcp-(1->3)-D-Galp. It is also related to or classified as trisaccharide.
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)CC3=CC=NC=C3</smiles> is 1-[(3S,9S,10S)-12-[(2R)-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]-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>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[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 tetrasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->3). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12</smiles> is A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is also related to or classified as phenolate anion.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is acacic acid. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine.
The molecule <smiles>CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC</smiles> is a nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4 and an isopropyl group at position 2. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a dimethoxybenzene, a nitrile and a secondary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-9-[[cyclopropylmethyl(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C(C(=O)O)=CN(CCO)C(=C1)CC[C@@H](CO)CC</smiles> is Cylindrocarpyridone B. It is also related to or classified as pyridines, aromatic carboxylic acid.
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](CO)O[C@@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a sialyl Lewis(x) [alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc] oligosaccharide via a beta-linkage. It has the role of epitope. Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc. It is also related to or classified as artificial glycosphingolipid.
The molecule <smiles>CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1</smiles> is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has the role of antiviral drug. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> is A thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has the role of antioxidant. It has the role of cofactor. It has the role of bacterial metabolite. It is a conjugate acid of bacillithiol(1-). It is also related to or classified as glycoside . It is also related to or classified as thiol . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is acacic acid. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])[C@@H](C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A.
The molecule <smiles>C([C@@H](C(=O)[O-])N)O</smiles> is a serinate that is the conjugate base of L-serine, obtained by deprotonation of the carboxy group. It is a serinate and a L-alpha-amino acid anion. It is a conjugate base of a L-serine. It is an enantiomer of a D-serinate.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@H](O)[C@@H](O[C@H](O)[C@H]2O)C</smiles> is an amino disaccharide that is beta-L-fucose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is beta-L-fucose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>O=C(OCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> is BU-4601 A. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a 3-sulfated galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
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](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 pentasaccharide 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 an N-acetyl-beta-D-glucosaminyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is hexyl. It is also related to or classified as 1-alkyl-3-methylimidazolium .
The molecule <smiles>CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2</smiles> is A benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders. It has the role of geroprotector. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist. It has the role of anti-allergic agent. Its functional parent is desloratadine. It is also related to or classified as tertiary carboxamide . It is also related to or classified as ethyl ester . It is also related to or classified as organochlorine compound . It is also related to or classified as N-acylpiperidine, benzocycloheptapyridine.
The molecule <smiles>C[C@H]1[C@H](CC[C@@H](O1)O[C@@]23CO[C@@]4([C@@]2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O</smiles> is an organic heterohexacyclic compound isolated from the culture broth of Streptomyces rishiriensis. It is an antibiotic with antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a gamma-lactone, a trideoxyhexose derivative and a member of phenols. It derives from a L-rhodinose.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O</smiles> is an octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the all-cis-isomer). It has a role as a plant metabolite and an antineoplastic agent.
The molecule <smiles>O[C@H](Cc1ccccc1)C(O)=O</smiles> is A 3-phenyllactic acid that has (R)-configuration at the 2 position. It is a conjugate acid of (R)-3-phenyllactate. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid . It is also related to or classified as 3-phenyllactic acid .
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside.  It is also related to or classified as beta-D-galactoside .  It is also related to or classified as glycoside . It is also related to or classified as galactooligosaccharide, glycosylgalactose.
The molecule <smiles>[K+].[K+].[K+].[O-]P([O-])([O-])=O</smiles> is an inorganic potassium salt that is the tripotassium salt of phosphoric acid. It is also related to or classified as inorganic phosphate salt, inorganic potassium salt.
The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. Its functional parent is hexadecasphing-4-enine.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>[I-].CCCCn1cc[n+](C)c1</smiles> is an organic iodide salt in which the cationic component is 1-butyl-3-methylimidazolium. It is also related to or classified as organic iodide salt.
The molecule <smiles>[H][C@@]12CC(C)(C)[C@@H](O)C[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has the role of metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite. It is an aryl sulfate and a member of acetamides. It derives from a paracetamol.
The molecule <smiles>CC1(CC(C(=O)O1)CBr)C</smiles> is a butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organobromine compound.
The molecule <smiles>NC(=O)c1ccncc1</smiles> is A pyridinecarboxamide that is the monocarboxylic acid amide derivative of  isonicotinic acid. Its functional parent is isonicotinic acid. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>O[C@@H](Cc1ccccc1)C([O-])=O</smiles> is A (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion . It is also related to or classified as 3-phenyllactate .
The molecule <smiles>Oc1ccccc1S(O)(=O)=O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. 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[C@@H]1O[C@@H](O[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](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C(=O)([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]</smiles> is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is an organic sodium salt and a one-carbon compound. It contains a phosphonatoformate.
The molecule <smiles>CCCCC/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a HETE anion. It is a conjugate base of an 11-HETE.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is acacic acid. It is also related to or classified as triterpenoid saponin.