mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 17,18-EETeTr, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as EpETE(1-), polyunsaturated fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It is a conjugate acid of 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O</smiles> is A 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> is A 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O</smiles> is A 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC</smiles> is A 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=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 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C=C/C(O)CCCC(O)=O</smiles> is A DiHETE that consists of 6E,8Z,11Z,13E-icosatetraenoic acid having the two hydroxy groups located at positions 5 and 15. It has the role of metabolite. Its functional parent is 5-HETE. It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>O[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is an organophosphate oxoanion obtained by deprotonation of all four triphosphate OH groups of 2-deoxyribose 5-triphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the primary amino groups of kanamycin D. It is a conjugate acid of kanamycin D. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin X. It is a conjugate acid of 3''-deamino-3''-hydroxykanamycin X. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin C. It is a conjugate acid of 3''-deamino-3''-hydroxykanamycin C. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)=Nc2c(=O)[nH]1</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin B. It is a conjugate acid of 3''-deamino-3''-hydroxykanamycin B. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has the role of mouse metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as N-stearoyl-sphingoid base . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCC</smiles> is A N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as decanoyl. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c([nH]c3ccccc13)C(C)(C)C=C)NC2=O</smiles> is A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. Its functional parent is brevianamide F.   It is also related to or classified as dipeptide . It is also related to or classified as indoles, indole alkaloid, pyrrolopyrazine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as hexadecanoyl (palmitoyl). It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as N-acylsphingosine . It is also related to or classified as Cer(d42:1) .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). Its functional parent is dodecanoic acid. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O</smiles> is A member of the class of 1,4-benzoquinones in which the quinone ring is substituted at positions 2 and 3 by methyl groups and at position 5 by a decyl group. It has the role of cofactor. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). Its functional parent is tetradecanoic acid. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has the role of mouse metabolite. Its functional parent is icosanoic acid. It is also related to or classified as Cer(d38:1) . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as decanoyl. Its functional parent is decanoic acid. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as hexacosanoyl. It has the role of mouse metabolite. Its functional parent is hexacosanoic acid. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has the role of mouse metabolite. Its functional parent is docosanoic acid. It is also related to or classified as Cer(d40:1) . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCCCC</smiles> is A N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as tetradecanoyl (myristoyl). It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octadecanoyl (stearoyl). It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>[O-]C(=O)CCc1c[nH]cn1</smiles> is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. Its functional parent is propionate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)=O</smiles> is A tetrapeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine and D-proline residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as docosanoyl. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate(2-) in which the N-acyl group is specified as tetracosanoyl. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate(2-) in which the N-acyl group is specified as hexacosanoyl. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A kanamycin that is kanamycin B in which the 3''-amino group has been replaced by a hydroxy group. Its functional parent is kanamycin B. It is also related to or classified as kanamycins.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 34:0 .
The molecule <smiles>CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O</smiles> is A tetrapeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine and D-prolinamide residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A kanamycin that is kanamycin X in which the 3''-amino group has been replaced by a hydroxy group. Its functional parent is kanamycin X. It is also related to or classified as kanamycins.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 34:2 zwitterion . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[NH3+])(=O)[O-])O</smiles> is A lysophosphatidylethanolamine zwitterion 16:0 obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as lysophosphatidylethanolamine zwitterion 16:0 .
The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylethanolamine 36:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 36:4 zwitterion .
The molecule <smiles>CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having 3-hydroxybutyryl as the acyl substituent. It has the role of metabolite. Its functional parent is carnitine.  It is also related to or classified as carboxylic ester . It is also related to or classified as O-acylcarnitine, ammonium betaine.
The molecule <smiles>[C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)([H])COP(OCC[NH3+])(=O)[O-]</smiles> is A phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 32:0 .
The molecule <smiles>CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)NCCC(O)=O</smiles> is A pentapeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine, D-proline and beta-alanine residues coupled in sequence. It is also related to or classified as pentapeptide.
The molecule <smiles>CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O</smiles> is A tetrapeptide comprising N(2)-acetyl-D-phenylalanine, beta-alanine, L-histidine and D-prolinamide residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having isobutyryl as the acyl substituent. It has the role of human metabolite. Its functional parent is isobutyric acid. It is also related to or classified as C4-acylcarnitine .
The molecule <smiles>C\C=C(/C)C(=O)NCC(O)=O</smiles> is an N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group. It has the role of metabolite. Its functional parent is glycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)NCCC(=O)NCCC(O)=O</smiles> is an oligopeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine, D-proline and two beta-alanine residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 34:0 zwitterion .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 34:1 zwitterion .
The molecule <smiles>CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide that is the N-(N(alpha)-acetyl-D-histidyl) derivative of L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>[H]C(=O)c1ccccn1</smiles> is A pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group. It is also related to or classified as pyridinecarbaldehyde.
The molecule <smiles>CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C5-acylcarnitine having 2-methylbutyryl as the acyl substituent. It has the role of human metabolite. Its functional parent is 2-methylbutyric acid. It is also related to or classified as C5-acylcarnitine .
The molecule <smiles>C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine . It is also related to or classified as phosphatidylcholine 34:1 .
The molecule <smiles>CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O</smiles> is A tripeptide comprising N(2)-acetyl-D-phenylalanine, L-histidine and D-prolinamide residues coupled in sequence. It is also related to or classified as tripeptide .
The molecule <smiles>CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)=O</smiles> is A tripeptide comprising N(2)-acetyl-D-phenylalanine, L-histidine and D-proline residues coupled in sequence. It is also related to or classified as tripeptide .
The molecule <smiles>CC(C)(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having 3-hydroxyisovaleryl as the acyl substituent. It has the role of human metabolite. Its functional parent is 3-hydroxyisovaleric acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O</smiles> is A dipeptide that is the N(1)-(N(alpha)-acetyl-L-histidyl) derivative of D-prolinamide. It is also related to or classified as dipeptide .
The molecule <smiles>CC(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O</smiles> is A tripeptide comprising N(2)-acetyl-D-glutamic acid, L-histidine and D-prolinamide residues coupled in sequence. It is also related to or classified as tripeptide .
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CC(O)=O</smiles> is an O-acylcarnitine having malonyl as the acyl substituent. It has the role of metabolite. Its functional parent is malonic acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>CCC(=O)NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1</smiles> is an N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of prodrug. It has the role of cyclooxygenase 2 inhibitor. Its functional parent is valdecoxib. It is also related to or classified as isoxazoles . It is also related to or classified as N-sulfonylcarboxamide .
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O</smiles> is an O-acylcarnitine having succinyl as the acyl substituent. It has the role of human metabolite. Its functional parent is carnitine. It is also related to or classified as hemisuccinate, O-acylcarnitine.
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\CCC(O)=O</smiles> is an O-acylcarnitine having (2E)-hexenedioyl as the acyl substituent. It has the role of mouse metabolite. Its functional parent is carnitine. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1</smiles> is an amino acid that is phenylacetic acid which is substituted at position 2 by the nitrogen of 2-chloro-6-fluoroaniline and at position 5 by a methyl group. A highly selective cyclooxygenase 2 inhibitor, it was briefly used for the treatment of osteoarthritis, but was withdrawn due to concersns of hepatotoxicity. It has the role of non-steroidal anti-inflammatory drug. It has the role of cyclooxygenase 2 inhibitor.   It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, amino acid, secondary amino compound.
The molecule <smiles>CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O</smiles> is A dipeptide that is the N(1)-(N(alpha)-acetyl-L-histidyl) derivative of D-proline. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having (2E)-octenoyl as the acyl substituent. It has the role of metabolite. Its functional parent is carnitine.  It is also related to or classified as carboxylic ester . It is also related to or classified as O-acylcarnitine, ammonium betaine.
The molecule <smiles>CC\C=C/CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having 3-hydroxy-cis-5-octenoyl as the acyl substituent. It has the role of metabolite. Its functional parent is carnitine. It is also related to or classified as O-(hydroxyoctenoyl)carnitine . It is also related to or classified as carboxylic ester . It is also related to or classified as ammonium betaine.