mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CCC(CC1)=C(C)C</smiles> is A p-menthadiene with double bonds at positions 1 and 4(8). It has the role of volatile oil component. It has the role of sedative. It has the role of insect repellent. It has the role of plant metabolite. It is also related to or classified as p-menthadiene.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 5-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-hydroxystearic acid. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 11-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is A FAHFA (fatty acid ester of a hydroxy fatty acid) obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid (9-hydroxystearic acid). It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 9-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-). It is also related to or classified as 1-monolysocardiolipin .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of tetralinoleoyl cardiolipin(2-). It is also related to or classified as cardiolipin .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 7-hydroxystearic acid. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 7-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1</smiles> is A member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is also related to or classified as dichlorobenzene .  It is also related to or classified as ether . It is also related to or classified as imidazoles.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 13-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxy-5-cholesten-26-oic acid. Its functional parent is (25S)-cholestenoic acid. It is a conjugate acid of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 12-hydroxystearic acid. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 12-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. Its functional parent is 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It is a conjugate acid of 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. Its functional parent is 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. It is a conjugate acid of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 8-hydroxystearic acid. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 8-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2-monolysocardiolipinin which the remaining phosphatidyl acyl groups at positions 1 and 1' are specified as linoleoyl while that at position 2' is  specified as oleoyl. Its functional parent is oleic acid. Its functional parent is linoleic acid. It is a conjugate acid of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-). It is also related to or classified as 2-monolysocardiolipin .
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is A member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is also related to or classified as N-acylimidazole, oxazolidines, monochlorobenzenes.
The molecule <smiles>C[C@]12CC[C@@H](O)[C@@H](CCC(O)=O)[C@@H]1CCC2=O</smiles> is A dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has the role of bacterial metabolite. It is a conjugate acid of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate. It is also related to or classified as secondary alcohol . It is also related to or classified as oxo monocarboxylic acid, alicyclic ketone, carbobicyclic compound, 5-hydroxy monocarboxylic acid.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCCCC)=O)O)[C@@H](O)[C@H]3O</smiles> is A fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. Its functional parent is dodecanoic acid. It is a conjugate acid of dodecanoyl-AMP(1-). It is also related to or classified as fatty acyl-AMP .
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3-oxocholest-4-en-26-oic acid. Its functional parent is (25S)-Delta(4)-dafachronic acid. It is a conjugate acid of (25S)-3-oxocholest-4-en-26-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
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[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid. Its functional parent is 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid. It is a conjugate acid of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, oxacycle, organic heteropentacyclic compound, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceroic acid). It has the role of human metabolite. Its functional parent is dotriacontanoic acid. It is a conjugate acid of 3-oxodotriacontanoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA.
The molecule <smiles>[H+].CC1(C)CO[C@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-oxpoconazole. It is a conjugate acid of (R)-oxpoconazole. It is also related to or classified as organic cation.
The molecule <smiles>C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 26-hydroxycholest-4-en-3-one in which the 25-position has R-configuration. It is also related to or classified as 26-hydroxycholest-4-en-3-one .
The molecule <smiles>CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group.   It is also related to or classified as secondary alcohol . It is also related to or classified as biphenyls, aromatic ether, triazoles.
The molecule <smiles>CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is A {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone that is the (S)-enantiomer of oxpoconazole. It is also related to or classified as {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as behenoyl (docosanoyl). Its functional parent is docosanoic acid. It is also related to or classified as N-acyl-D-galactosylsphingosine .
The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 3-ketocholest-4-en-26-al in which the 25-position has R-configuration. It is also related to or classified as 3-ketocholest-4-en-26-al .
The molecule <smiles>CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoic acid with the hydroxy group of pent-4-en-1-ol.  It is also related to or classified as carboxylic ester . It is also related to or classified as furans, N-acylimidazole, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxytricosanoyl. Its functional parent is tricosanoic acid. It is also related to or classified as N-acyl-D-galactosylsphingosine .
The molecule <smiles>C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 3-ketocholest-4-en-26-al in which the 25-position has S-configuration. It is also related to or classified as 3-ketocholest-4-en-26-al .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). Its functional parent is tetracosanoic acid. It is also related to or classified as N-acyl-D-galactosylsphingosine .
The molecule <smiles>[H+].CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-oxpoconazole. It is a conjugate acid of (S)-oxpoconazole. It is also related to or classified as organic cation.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(5)-steroid . It is also related to or classified as androstanoid.
The molecule <smiles>C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 26-hydroxycholest-4-en-3-one in which the 25-position has S-configuration. It is also related to or classified as 26-hydroxycholest-4-en-3-one .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). Its functional parent is 2-hydroxybehenic acid. It is also related to or classified as N-acyl-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has the role of ceramide allergen. It has the role of mouse metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as sphingomyelin 41:1 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxylignoceroyl. Its functional parent is cerebronic acid. It is also related to or classified as N-acyl-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-stearoyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-lignoceroyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-icosanoyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) .
The molecule <smiles>COc1ccc2OC[C@H]([C@H](OS(O)(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> is A methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4. It is a conjugate acid of torvanol A(1-).  It is also related to or classified as sulfuric ester . It is also related to or classified as organic sulfate, hydroxyisoflavans, methoxyisoflavan, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21</smiles> is estrone sodium sulfate. Its functional parent is estrone. It is also related to or classified as steroid sulfate, organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid. It is also related to or classified as N-acyl-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-docosanoyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) .
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A UDP-N-acetylmuramoyl-L-alaninate(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alaninate(3-) .
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is A UDP-N-acetylmuramoyl-L-alanine(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-). It is also related to or classified as UDP-N-acetylmuramoyl-L-alanine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-(2-hydroxybehenoyl)-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-(2-hydroxytetracosanoyl)-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. Its functional parent is tricosanoic acid. It is also related to or classified as N-acyl-D-galactosylsphingosine .
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> is trianion of UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-L-lysine; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-) .
The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O</smiles> is an amino disaccharide consisting of an N-acetyl-alpha-L-fucosaminyl residue linked (1->3) to an N-acetyl-alpha-D-fucosamine residue. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) in which the muramoyl moiety has alpha-configuratijon at its anomeric centre; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) .
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion, nucleotide-sugar oxoanion.