mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1CO</smiles> is A macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. Its functional parent is tylactone. It is also related to or classified as aldehyde .  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>[10B]</smiles> is A stable isotope of boron with relative atomic mass 10.0129370, 19.9 atom percent natural abundance and nuclear spin 3+. It is also related to or classified as boron atom .
The molecule <smiles>OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>N[C@@H](Cn1ccc(=O)o1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group. It has the role of plant metabolite. It is also related to or classified as isoxazoles . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has the role of metabolite. Its functional parent is cellobiose. It is a conjugate acid of cellobionate.  It is also related to or classified as disaccharide . It is also related to or classified as carbohydrate acid.
The molecule <smiles>O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1</smiles> is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has the role of aryl hydrocarbon receptor agonist. It is also related to or classified as naphtho-gamma-pyrone, extended flavonoid, organic heterotricyclic compound.
The molecule <smiles>N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O</smiles> is A selenoamino acid that is L-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group. It has the role of metabolite. Its functional parent is adenosine. Its functional parent is L-selenomethionine. It is also related to or classified as adenosines, selenoamino acid.
The molecule <smiles>C[Se](O)=O</smiles> is an organoselenium compound that is seleninic acid in which the hydrogen attached to selenium is replaced by a methyl group. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of human xenobiotic metabolite. Its functional parent is seleninic acid. It is also related to or classified as organoselenium compound, one-carbon compound.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide consisting beta-D-glucosyl and D-glucuronic acid residues joined by a (1->3)-linkage. Its functional parent is cellobiose. It is a conjugate acid of 3-O-beta-D-glucosyl-D-glucuronate. It is also related to or classified as glycosylglucopyranuronic acid, carbohydrate acid.
The molecule <smiles>C[C@H]([C@H](N)C(O)=O)c1ccccc1</smiles> is A  non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer). Its functional parent is L-phenylalanine. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> is A substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has the role of mucolytic. It is also related to or classified as organobromine compound . It is also related to or classified as substituted aniline, tertiary amino compound.
The molecule <smiles>N[C@@H](Cc1c[nH]oc1=O)C(O)=O</smiles> is A member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has the role of plant metabolite. It is also related to or classified as isoxazoles . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of alpha-NADP(+); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
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=C\CCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-tetradecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[Br-].CCCCCCCCCCCCCCCC[n+]1ccccc1</smiles> is A pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion. It has the role of surfactant. It has the role of antiseptic drug. It has the role of EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is also related to or classified as bromide salt, pyridinium salt.
The molecule <smiles>N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2</smiles> is A cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has the role of fungal metabolite. It is a conjugate acid of A41030A(1-).    It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide, peptide antibiotic, polyphenol, cyclic ether.
The molecule <smiles>OCCCCCCCCCCCCCC([O-])=O</smiles> is A omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 14-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is tetradecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is A racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has the role of plant metabolite. It is also related to or classified as racemate.
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)CC(=O)CCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxotetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
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[C@@H](O)CCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is an isoquinoline alkaloid that is 5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is also related to or classified as isoquinoline alkaloid, aromatic ether, organic heterotetracyclic compound, secondary amino compound.
The molecule <smiles>Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> is an N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide that has R configuration. It is also related to or classified as N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide .
The molecule <smiles>CC(C)C(Br)C(=O)NC(N)=O</smiles> is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is also related to or classified as organobromine compound . It is also related to or classified as N-acylurea.
The molecule <smiles>C[Se+](C)C</smiles> is an organic cation consisting of three methyl groups covalently bound to a central selenium atom. It has the role of human xenobiotic metabolite. Its functional parent is dimethylselenide. It is also related to or classified as organic cation.
The molecule <smiles>Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> is an N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide that has S configuration. It is also related to or classified as N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide .
The molecule <smiles>Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as organoiodine compound . It is also related to or classified as aromatic amide, monochlorobenzenes.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is an organic cation that is the conjugate acid of 4-O-methylrhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 4-O-methylrhodomycin D. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COc1cc2CC3N(C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is also related to or classified as isoquinoline alkaloid, aromatic ether, organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>CCc1ccc(cc1)C(=O)[C@H](C)CN1CCCCC1</smiles> is A 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one that has R configuration. It is also related to or classified as 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one .
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[C@H](O)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
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=C\CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
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)CC(=O)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxohexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O</smiles> is an N-acyl-L-glutamic acid in which the acyl group is specified as beta-citryl. It has the role of iron chelator. It has the role of human metabolite. Its functional parent is citric acid. It is also related to or classified as N-acyl-L-glutamic acid, tetracarboxylic acid.
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)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide composed of one  N-acetyl-L-aspartic acid and two L-glutamic acid units joined in sequence. It is a conjugate acid of Ac-Asp-Glu-Glu(4-). It is also related to or classified as tripeptide .
The molecule <smiles>CCc1ccc(cc1)C(=O)C(C)CN1CCCCC1</smiles> is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is also related to or classified as piperidines, aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A  1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of O-hexadecanedioyl-L-carnitine; major spoecies at pH 7.3. It is also related to or classified as fatty acyl-L-carnitine . It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>CCc1ccc(cc1)C(=O)[C@@H](C)CN1CCCCC1</smiles> is A 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one that has S configuration. It is also related to or classified as 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one .
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)CCCCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of hexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 36:2 .
The molecule <smiles>C[Se]O</smiles> is an organoselenium compound comprising a methyl and hydroxy group covalently bound to a selenium atom. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as organoselenium compound, one-carbon compound.
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[C@@H](O)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3S)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope. It is also related to or classified as amino disaccharide, methyl glycoside.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1NC(C)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope. It is also related to or classified as amino disaccharide, methyl glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is arachidonic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol .
The molecule <smiles>CO[C@H]1C[C@H](O)[C@@H](C)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(C)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope. It is also related to or classified as amino disaccharide, methyl glycoside.
The molecule <smiles>COC[C@H]1O[C@@H](OC)[C@H](N)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope. It is also related to or classified as amino disaccharide, methyl glycoside.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and lauroyl respectively. Its functional parent is oleic acid. It is a conjugate acid of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) . It is also related to or classified as dodecanoate ester .
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O</smiles> is A hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. It has the role of human metabolite. It is also related to or classified as 16alpha-hydroxy steroid .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as hydroxypregnenolone.
The molecule <smiles>OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is A HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate. It is also related to or classified as homoallylic alcohol . It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccc(F)cc1</smiles> is A member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has the role of antinematodal drug. It has the role of teratogenic agent.   It is also related to or classified as organofluorine compound . It is also related to or classified as benzimidazoles, carbamate ester, aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has the role of calcium channel agonist. It has the role of protein kinase C agonist. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol .
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1N</smiles> is an amino disaccharide consisting of beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope. It is also related to or classified as amino disaccharide, methyl glycoside.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-diarachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .