mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=C2C[NH+]3CC[C@@]4([C@H]3CC(=O)C=C4)C2=C1)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aR,10bS)-noroxomaritidine. It is an enantiomer of a (4aS,10bR)-noroxomaritidine(1+).
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1O[C@H]2[C@@H](C(=O)N3[C@]2([C@H]1CC3)O)C(=O)[C@@H]4[C@@H]5[C@@H](C=C[C@@H]4C)CCCC5</smiles> is UCS1025A. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O</smiles> is an 11beta-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a human metabolite and a mouse metabolite.
The molecule <smiles>[C@H]1(COC(=O)CCCCCCCCCCCCC)OP(OC1)(=O)[O-]</smiles> is 1-myristoyl-sn-glycero-2,3-cyclic-phosphate(1-). Its functional parent is tetradecanoate. Its functional parent is 1-myristoyl-sn-glycero-3-phosphocholine. Its functional parent is 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1-acyl-sn-glycero-2,3-cyclic phosphate(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C1=C(C=CC=C1)C(=O)OCC(CC(=O)O)CCCC)(=O)O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is also related to or classified as phthalic acid monoester, dicarboxylic acid.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-]</smiles> is dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3. It is a conjugate base of a N-succinyl-LL-2,6-diaminopimelic acid.
The molecule <smiles>CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is a monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has a role as a metabolite. It is a conjugate base of a N-acetyltryptophan.
The molecule <smiles>C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of (-)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-catechin and a gallic acid. It is an enantiomer of a (+)-catechin-3-O-gallate.
The molecule <smiles>OC[C@@H]1OC(=O)C[C@H]1O</smiles> is an L-arabinono-1,4-lactone with the 2-hydroxy group replaced by hydrogen. It is also related to or classified as aldonolactone.
The molecule <smiles>O=C(NCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is N-linoleoylglycine. It is a conjugate acid of N-linoleoylglycine(1-). It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA.
The molecule <smiles>OC(=O)[C@H](NC(=O)C)CCC(=O)N</smiles> is an N(2)-acetylglutamine that has D-configuration. It is a conjugate acid of N-acetyl-D-glutaminate.  It is also related to or classified as N(2)-acetylglutamine . It is also related to or classified as N-acetyl-D-amino acid.
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)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)O)CO</smiles> is a lysobisphosphatidic acid with (R,R)-configuration in which both acyl groups are specified as oleoyl and are located at the 2 and 2'-positions. It derives from an oleic acid. It is a conjugate acid of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-). It is an enantiomer of a (S,S)-bis(2-oleoylglycero)-1-phosphate.
The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C</smiles> is a precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of a precorrin-7(6-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,9S,10S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]([C@@]12CCC[NH+]3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-minovincinine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-minovincinine. It is an enantiomer of a (+)-minovincinine(1+).
The molecule <smiles>[O-]C(=O)[C@H](NC(=O)C)CCC(=O)N</smiles> is the conjugate base of N(2)-acetyl-D-glutamine; major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O</smiles> is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).
The molecule <smiles>C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O</smiles> is the (R)-enantiomer of homocitric acid. It is a conjugate acid of a (2R)-homocitrate(3-). It is an enantiomer of a (2S)-homocitric acid.
The molecule <smiles>[H][C@]12CCC(\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O</smiles> is norgestimate. It has the role of contraceptive drug. It has the role of synthetic oral contraceptive. It has the role of progestin. It is also related to or classified as ketoxime .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as steroid ester.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has a role as a mouse metabolite. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O</smiles> is N-acetyl-D-glucosamine 1,6-bisphosphate. Its functional parent is D-glucosamine. It is also related to or classified as N-acyl-D-glucosamine 1,6-bisphosphate.
The molecule <smiles>C=1(C2=C(C(=C(C1Cl)C)Cl)O[C@]3(C2=O)C(=CC(C=C3OC)=O)C(OC)=O)O</smiles> is an oxaspiro compound that is 3H,4'H-spiro[[1]benzofuran-2,1'-cyclohexa[2,5]diene]-3,4'-dione substituted by methoxycarbonyl, hydroxy, chloro, methyl, methoxy and chloro groups at positions 2', 4, 5, 6, 6' and 7, respectively. It is a fungal metabolite isolated from Aspergillus terreus and Penicillium glabrum. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. It is a conjugate acid of (+)-geodin(1-). It is also related to or classified as methyl ester . It is also related to or classified as ether . It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as oxaspiro compound, 1-benzofurans.
The molecule <smiles>CC(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is an N(2)-acetylglutamine that has L-configuration. It has the role of human metabolite. It is a conjugate acid of N-acetyl-L-glutaminate. It is also related to or classified as N(2)-acyl-L-glutamine .  It is also related to or classified as N(2)-acetylglutamine . It is also related to or classified as N-acetyl-L-amino acid.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin. It is a dihydropterin, a pterin phosphate and a member of neopterins. It derives from a D-monapterin. It is a conjugate acid of a 7,8-dihydromonapterin 3-triphosphate(4-).
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C</smiles> is a 3-oxo Delta(4)-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid and a bile acid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,6-dien-24-oate.
The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])NCC[C@@H](C(=O)[O-])[NH3+]</smiles> is the tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH. It is a conjugate base of a (S,S,S)-nicotianamine.
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)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O</smiles> is a disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. It has a role as a plant metabolite and a biological pigment. It is a disaccharide derivative, an olefinic compound, a tetrahydropyridine and a member of indoles. It derives from a betanidin.
The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)C)CCC(=O)N</smiles> is an N(2)-acetylglutaminate that has L-configuration; major species at pH 7.3. It is also related to or classified as N(2)-acyl-L-glutaminate .
The molecule <smiles>C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC2=CNC3=CC=CC=C32)CCC(=O)O</smiles> is a terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a terpenoid indole alkaloid, a sesquiterpenoid and a monocarboxylic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a D-glucopyranuronic acid. It is a tautomer of a heparosan D-glucuronic acid zwitterion.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O</smiles> is the conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3. Its functional parent is L-phenylalaninate. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12([C@](CC[C@]([C@]3([C@@]1([C@@](CC3)(C(C)C)[H])[H])C)(O2)[H])(C)O)[H]</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecan-8-ol which is substituted by methyl groups at positions 2 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2R,5S,6S,7R,8R (as shown), or the enantiomer.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>C(C=O)P(=O)(O)O</smiles> is a phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position. It has a role as a mouse metabolite. It derives from a phosphonic acid and an acetaldehyde. It is a conjugate acid of a phosphonoacetaldehyde(1-).
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](O)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is Unnamed naphterpin 1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O</smiles> is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-).
The molecule <smiles>CC(=O)N[C@H](Cc1ccccc1)C(O)=O</smiles> is N-acetyl-D-phenylalanine. It is a conjugate acid of N-acetyl-D-phenylalaninate.  It is also related to or classified as N-acetylphenylalanine . It is also related to or classified as N-acyl-D-phenylalanine . It is also related to or classified as N-acetyl-D-amino acid.
The molecule <smiles>Cc1cc(O)no1</smiles> is A member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has the role of antifungal agrochemical. It is also related to or classified as isoxazoles . It is also related to or classified as heteroaryl hydroxy compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear mannotriose in which three alpha-D-mannose residues are linked in sequence (1->2) and (1->3). It has a role as an epitope.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is an icosatetraenoic acid having four cis double bonds at positions 8, 11, 14 and 17. It has a role as a fungal metabolite. It is an icosatetraenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-8,11,14,17-icosatetraenoate.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O</smiles> is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively It has a role as a plant metabolite. It is a flavone C-glycoside and a tetrahydroxyflavone. It derives from a flavone.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O</smiles> is a pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a C21-steroid hormone, a steroid aldehyde, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a mineralocorticoid. It derives from a hydride of a pregnane.
The molecule <smiles>C/C(=C\\C(=O)OC)/CC[C@H]1[C@](O1)(C)CC[C@@H]2C(O2)(C)C</smiles> is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It derives from a methyl farnesoate.
The molecule <smiles>O=C/1N[C@@](O)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Variecolorin O. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N[C@H](CCl)C(O)=O</smiles> is A 3-chloroalanine that has S configutation at the chiral centre. It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor.  It is also related to or classified as 3-chloroalanine . It is also related to or classified as D-alanine derivative.
The molecule <smiles>C[C@@]1(C[C@]2([C@@H](O1)CC(=O)O2)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
The molecule <smiles>C([C@@H](CC1=CC=CC=C1)NC(=O)C)(=O)[O-]</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is a ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It is an inositol phosphoceramide and a phytosphingosine 1-phosphate. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).
The molecule <smiles>Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O</smiles> is A dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is also related to or classified as organic heterobicyclic compound, bromobenzenes, organonitrogen heterocyclic compound, maleimides, secondary amide.
The molecule <smiles>C(C1=C(C=CC=C1)C(=O)OCCCC(=O)O)(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is 4-hydroxybutyric acid. It is also related to or classified as phthalic acid monoester, dicarboxylic acid.
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2</smiles> is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O</smiles> is a indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has a role as a plant hormone, a plant metabolite and an auxin. It derives from a butyric acid. It is a conjugate acid of an indole-3-butyrate.
The molecule <smiles>CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3. Its functional parent is D-tryptophanate. It is also related to or classified as N-acyl-D-alpha-amino acid anion .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C</smiles> is a penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has a role as an antiinfective agent, an antibacterial drug and a prodrug. It is a penicillanic acid ester, a penicillin and a pivaloyloxymethyl ester. It derives from a mecillinam.
The molecule <smiles>CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine.
The molecule <smiles>C/C(=C/CCC(=O)C)/CC/C=C(/C)\\CCC=O</smiles> is a sesquiterpenoid that is (4Z,8Z)-4,8-dimethyltrideca-4,8-diene carrying two oxo substituents at positions 1 and 12. A product from bacterial degradation of rubber. It has a role as a bacterial xenobiotic metabolite. It is a methyl ketone, an aliphatic aldehyde, a sesquiterpenoid and an olefinic compound.
The molecule <smiles>[Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O</smiles> is an organic sodium salt that is the disodium salt of cortisol phosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C/CCC(=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</smiles> is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-4-enoic acid. It is a conjugate acid of an (E)-hex-4-enoyl-CoA(4-).
The molecule <smiles>OCCS</smiles> is mercaptoethanol. It has the role of geroprotector. It is also related to or classified as primary alcohol . It is also related to or classified as alkanethiol .