The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . Its functional parent is tetradecanoic acid . It is a conjugate acid of N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . Its functional parent is decanoic acid . It is a conjugate acid of N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> is an N-icosenoylsphinganine in which the double bond is located at position 11 (the Z-geoisomer). Its functional parent is (11Z)-icos-11-enoic acid . It is also related to or classified as N-icosenoylsphinganine  . It is also related to or classified as Cer(d38:1)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . Its functional parent is dodecanoic acid . It is a conjugate acid of N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O</smiles> <smiles>N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O</smiles> is an  amino acid amide formed by amidation of the carboxy function of biocytin: a fluorogenic reagent for specific C-terminal labelling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions. Its functional parent is biocytin . It is also related to or classified as amino acid amide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . Its functional parent is hexanoic acid . It is a conjugate acid of N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . Its functional parent is octanoic acid . It is a conjugate acid of N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-acylethanolamine 18:0 that is the ethanolamide of octadecanoic acid. Its functional parent is octadecanoic acid . It is also related to or classified as N-acylethanolamine 18:0  .


The molecule <smiles>Oc1ccc(cc1O)C(=O)CSC#N</smiles> <smiles>Oc1ccc(cc1O)C(=O)CSC#N</smiles> is A member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is also related to or classified as thiocyanates  . It is also related to or classified as catechols  . It is also related to or classified as aromatic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . Its functional parent is butyric acid . It is a conjugate acid of N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CCCCCC(=O)NCCO</smiles> <smiles>CCCCCC(=O)NCCO</smiles> is an N-saturated fatty acyl-ethanolamine that is the ethanolamide of hexanoic acid. Its functional parent is hexanoic acid . It is also related to or classified as N-(saturated fatty acyl)ethanolamine  .


The molecule <smiles>CC[C@H](C(O)=O)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> <smiles>CC[C@H](C(O)=O)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 an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. Its functional parent is ethylmalonic acid . It is a conjugate acid of (R)-ethylmalonyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>CCCCCCCC(=O)NCCO</smiles> <smiles>CCCCCCCC(=O)NCCO</smiles> is an N-(saturated fatty acyl)ethanolamine that is the ethanolamide of octanoic acid. Its functional parent is octanoic acid . It is also related to or classified as N-(saturated fatty acyl)ethanolamine  .


The molecule <smiles>CCCCCCCCCC(=O)NCCO</smiles> <smiles>CCCCCCCCCC(=O)NCCO</smiles> is an N-(saturated fatty acyl)ethanolamine that is the ethanolamide of decanoic acid. Its functional parent is decanoic acid . It is also related to or classified as N-(saturated fatty acyl)ethanolamine  .


The molecule <smiles>COc1ccc(OC)c(c1)-c1cc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2n1</smiles> <smiles>COc1ccc(OC)c(c1)-c1cc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2n1</smiles> is A member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2,5-dimethoxyphenyl)quinoline-4-carboxylic acid with the amino group of 2-aminobenzamide. It is also related to or classified as benzamides , quinolines , dimethoxybenzene .


The molecule <smiles>COc1ccc(\C=C2/C(=O)N(C(c3ccccc3)S2(=O)=O)c2ccccc2)cc1</smiles> <smiles>COc1ccc(\C=C2/C(=O)N(C(c3ccccc3)S2(=O)=O)c2ccccc2)cc1</smiles> is A member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5.  It is also related to or classified as sulfone  . It is also related to or classified as aromatic ether , thiazolidinone , olefinic compound .


The molecule <smiles>O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. Its functional parent is D-galactono-1,4-lactone . It is a conjugate acid of D-galactaro-1,4-lactone(1-) . It is also related to or classified as delta-lactone  . It is also related to or classified as aldarolactone .


The molecule <smiles>COc1ccc(\C=C2\SC(=O)N(CN(C)C)C2=O)cc1</smiles> <smiles>COc1ccc(\C=C2\SC(=O)N(CN(C)C)C2=O)cc1</smiles> is A member of the class of thiazolidinones that is 3-[(dimethylamino)methyl]-1,3-thiazolidine-2,4-dione bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is also related to or classified as aromatic ether , thiazolidinone , tertiary amino compound , olefinic compound .


The molecule <smiles>CC[C@H](C([O-])=O)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> <smiles>CC[C@H](C([O-])=O)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 an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O</smiles> <smiles>CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 5-methyl-1,3-thiazol-2-amine.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinolone , 1,3-thiazoles , monohydroxyquinoline .


The molecule <smiles>O=c1n2CCc3cccc(c23)c2[nH]c3ccccc3c12</smiles> <smiles>O=c1n2CCc3cccc(c23)c2[nH]c3ccccc3c12</smiles> is an organic heteropentacyclic compound that is 4,5-dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinoline substituted at position 7 by an oxo group. It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>C[C@H]1O[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](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[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](O)[C@@H](O)C1=O</smiles> is uDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the sugar component has alpha-configuration. It is a conjugate acid of UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) . It is also related to or classified as UDP-4-dehydro-6-deoxy-D-glucose  .


The molecule <smiles>Cn1c2nc(N3CCOCC3)n(CC(O)COc3cccc4ccccc34)c2c(=O)[nH]c1=O</smiles> <smiles>Cn1c2nc(N3CCOCC3)n(CC(O)COc3cccc4ccccc34)c2c(=O)[nH]c1=O</smiles> is A member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl substituent at position 7.  It is also related to or classified as secondary alcohol  . It is also related to or classified as oxopurine , morpholines , alkyloxynaphthalene .


The molecule <smiles>C1=CC=C(C=C1C2=CC(=C3C(=N2)C=CC=C3)C(=O)NC=4C=CN=CC4)OC(C)C</smiles> <smiles>C1=CC=C(C=C1C2=CC(=C3C(=N2)C=CC=C3)C(=O)NC=4C=CN=CC4)OC(C)C</smiles> is A member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine.   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyridines , quinolines , aromatic ether , aromatic amide .


The molecule <smiles>CC1=NN(C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)-c2ccccc2)C(O)(C1)C(F)(F)F</smiles> <smiles>CC1=NN(C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)-c2ccccc2)C(O)(C1)C(F)(F)F</smiles> is A member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of 3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-5-ol.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , pyrazolopyrimidine , aromatic amide .


The molecule <smiles>CCCC(=O)NCCO</smiles> <smiles>CCCC(=O)NCCO</smiles> is an N-(saturated fatty acyl)ethanolamine that is the ethanolamide of butanoic acid. Its functional parent is butyric acid . It is also related to or classified as N-(saturated fatty acyl)ethanolamine  .


The molecule <smiles>C[C@H]1O[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](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[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](O)[C@@H](O)C1=O</smiles> is A UDP-4-dehydro-6-deoxy-D-glucose obtained by deprotonation of the phosphate OH groups of UDP-4-dehydro-6-deoxy-alpha-D-glucose; major species at pH 7.3. It is also related to or classified as UDP-4-dehydro-6-deoxy-D-glucose(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CN1C(=O)N(C(NC(=O)Nc2ccc(Cl)cc2)C1(C)C)c1cccc(Cl)c1</smiles> <smiles>CN1C(=O)N(C(NC(=O)Nc2ccc(Cl)cc2)C1(C)C)c1cccc(Cl)c1</smiles> is A member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is also related to or classified as phenylureas , imidazolidinone , monochlorobenzenes .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is the 2-hydroxy derivative of nervonic acid. Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as hydroxy monounsaturated fatty acid .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate); major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid . It is a conjugate acid of N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyllysophosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . It is a conjugate acid of N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has the role of human metabolite . Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is arachidonic acid . It is a conjugate acid of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A delta-lactone that is D-glucono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. Its functional parent is D-glucono-1,4-lactone . It is a conjugate acid of D-glucaro-1,4-lactone(1-) . It is also related to or classified as delta-lactone  . It is also related to or classified as aldarolactone .


The molecule <smiles>Oc1c(C(=O)Nc2nccs2)c(=O)n(CC=C)c2ccccc12</smiles> <smiles>Oc1c(C(=O)Nc2nccs2)c(=O)n(CC=C)c2ccccc12</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinolone , 1,3-thiazoles , monohydroxyquinoline , olefinic compound .


The molecule <smiles>O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-glucaro-1,4-lactone; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as arachidonoyl. Its functional parent is arachidonic acid . It is a conjugate acid of CDP-1,2-diarachidonoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has the role of human metabolite . Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-oleoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate  . It is also related to or classified as octanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has the role of human metabolite . Its functional parent is linoleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=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 CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-linoleoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as oleoyl. Its functional parent is oleic acid . It is a conjugate acid of CDP-1,2-dioleoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>[Na+].C[Si](C)(C)CCC([O-])=O</smiles> <smiles>[Na+].C[Si](C)(C)CCC([O-])=O</smiles> is an organic sodium salt composed of sodium and 3-(trimethylsilyl)propionate ions in a 1:1 ratio. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is also related to or classified as organic sodium salt .


The molecule <smiles>C[Si](C)(C)C</smiles> <smiles>C[Si](C)(C)C</smiles> is an organosilicon compound that is silane in which the hydrogens have been replaced by methyl groups. It has the role of NMR chemical shift reference compound . It is also related to or classified as organosilicon compound .


The molecule <smiles>[2H]C(Cl)(Cl)Cl</smiles> <smiles>[2H]C(Cl)(Cl)Cl</smiles> is A deuterated compound that is an isotopologue of chloroform in which the hydrogen atom is replaced with deuterium. Commonly used as a solvent in proton NMR spectroscopy. It has the role of NMR solvent . It has the role of non-polar solvent . It is also related to or classified as chloromethanes , deuterated compound .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dilinoleoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=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 CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O</smiles> <smiles>CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isopentyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinolone , 1,3-thiazoles , monohydroxyquinoline .


The molecule <smiles>C[Si](C)(C)CCC([O-])=O</smiles> <smiles>C[Si](C)(C)CCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as octanoyl. Its functional parent is octanoic acid . It is a conjugate acid of N-octanoylsphingosine 1-phosphate(2-) . It is also related to or classified as N-acylsphingosine 1-phosphate  .


The molecule <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)(O)=O)S(=O)(O)=O)OC)S(=O)(O)=O</smiles> <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)(O)=O)S(=O)(O)=O)OC)S(=O)(O)=O</smiles> is an arenesulfonic acid consisting of pyrene methoxy-substituted at C-8 and substituted at C-1, -3 and 6 by sulfonic acid groups. It is a conjugate acid of 8-methoxypyrene-1,3,6-trisulfonate . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>CCCCn1c2ccccc2c(O)c(C(=O)Nc2nnc(CC)s2)c1=O</smiles> <smiles>CCCCn1c2ccccc2c(O)c(C(=O)Nc2nnc(CC)s2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-ethyl-1,3,4-thiadizole.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinolone , thiadiazoles , monohydroxyquinoline .


The molecule <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O</smiles> <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O</smiles> is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2nc(C)cs2)c1=O</smiles> <smiles>CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2nc(C)cs2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isobutyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinolone , 1,3-thiazoles , monohydroxyquinoline .


The molecule <smiles>Cc1cnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)s1</smiles> <smiles>Cc1cnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)s1</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinolone , 1,3-thiazoles , monohydroxyquinoline .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-acylsphingosine 1-phosphate(2-)  .


The molecule <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O.[Na+].[Na+].[Na+]</smiles> <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 8-methoxypyrene-1,3,6-trisulfonic acid. A highly water-soluble superpolar fluorescent probe for assaying cationic surfactants. It has the role of fluorescent probe . It is also related to or classified as organic sodium salt .


The molecule <smiles>Oc1c(C(=O)Nc2nc(cs2)-c2ccccc2)c(=O)n(CC=C)c2ccccc12</smiles> <smiles>Oc1c(C(=O)Nc2nc(cs2)-c2ccccc2)c(=O)n(CC=C)c2ccccc12</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-phenyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinolone , 1,3-thiazoles , monohydroxyquinoline .


The molecule <smiles>Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> <smiles>Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> is A piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy. It has the role of anticonvulsant . It has the role of GABA reuptake inhibitor . Its functional parent is (R)-nipecotic acid . It is also related to or classified as piperidinemonocarboxylic acid , thiophenes , beta-amino acid , tertiary amino compound .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> <smiles>Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of tiagabine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](CO)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](CO)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> is A synthetic RNA fragment comprised of one uridine, one cytidine, four adenosine and four guanosine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A. It is also related to or classified as RNA fragment .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. Its functional parent is oleic acid . It is a conjugate acid of N-oleoylsphingosine 1-phosphate(2-) . It is also related to or classified as N-acylsphingosine 1-phosphate  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC</smiles> is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is also related to or classified as N-acylsphingosine 1-phosphate(2-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid . It is a conjugate acid of CDP-1,2-dilinoleoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino nonasaccharide consisting of nine N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->2), (1->2), (1->3), (1->2), (1->2), (1->2) and (1->2). It is also related to or classified as amino nonasaccharide .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](CO)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2cnc3c(N)ncnc23)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](CO)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2cnc3c(N)ncnc23)[C@H]1O</smiles> is A synthetic RNA fragment comprised of four uridine, four adenosine and two guanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-U-G-U-A-G-A-U-U-A. It is also related to or classified as RNA fragment .


The molecule <smiles>Cl.Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> <smiles>Cl.Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has the role of anticonvulsant . It has the role of GABA reuptake inhibitor . It is also related to or classified as hydrochloride .


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[N+](C)(C)C</smiles> <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[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of glycine betaine. It has the role of bacterial metabolite . Its functional parent is glycine betaine . It is a conjugate acid of N,N,N-trimethylglycyl-CoA(3-) . It is also related to or classified as acyl-CoA  . It is also related to or classified as quaternary ammonium ion  .


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)C[N+](C)(C)C</smiles> <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)C[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine. It has the role of bacterial metabolite . Its functional parent is 3-dehydrocarnitine . It is a conjugate acid of 3-dehydrocarnityl CoA(3-) . It is also related to or classified as acyl-CoA  . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC(C)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(C)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as amino-acid zwitterion .


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)C[N+](C)(C)C</smiles> <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)C[N+](C)(C)C</smiles> is A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](CO)O[C@H]([C@@H]%13O)n%13ccc(=O)[nH]c%13=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11ccc(=O)[nH]c%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(N)nc5=O)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](CO)O[C@H]([C@@H]%13O)n%13ccc(=O)[nH]c%13=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11ccc(=O)[nH]c%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(N)nc5=O)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> is A synthetic RNA fragment comprised of five adenosine, one guanosine, four uridine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A. It is also related to or classified as RNA fragment .


The molecule <smiles>CC(C)NC(=O)CC[C@H](N)C(O)=O</smiles> <smiles>CC(C)NC(=O)CC[C@H](N)C(O)=O</smiles> is A N(5)-alkylglutamine where the alkyl group is isopropyl. It has the role of bacterial metabolite . It is also related to or classified as N(5)-alkyl-L-glutamine .


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[N+](C)(C)C</smiles> <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[N+](C)(C)C</smiles> is A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C([O-])=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C([O-])=O)Nc2c(=O)[nH]1</smiles> is A pteroate that is the conjugate base of (6S)-5,6,7,8-tetrahydropteroic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as pteroates .


The molecule <smiles>C[C@@H](CO)NC(=O)CC[C@H](N)C(O)=O</smiles> <smiles>C[C@@H](CO)NC(=O)CC[C@H](N)C(O)=O</smiles> is A N(5)-alkylglutamine obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-alaninol. It has the role of bacterial metabolite . Its functional parent is (S)-2-aminopropan-1-ol . It is also related to or classified as N(5)-alkyl-L-glutamine .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O</smiles> is A member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11.     It is also related to or classified as anthracycline  . It is also related to or classified as p-quinones , polyphenol , deoxy hexoside , aminoglycoside , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is A triglyceride in which the acyl groups at positions 1 and 2 are specified as palmitoyl while that at position 3 is specified as palmitoleoyl. Its functional parent is hexadecanoic acid . Its functional parent is palmitoleic acid . It is also related to or classified as triacyl-sn-glycerol  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CC\C=C/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> <smiles>CC\C=C/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 fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (Z)-hex-3-enoic acid. Its functional parent is cis-hex-3-enoic acid . It is a conjugate acid of (Z)-hex-3-enoyl-CoA(4-) .  It is also related to or classified as cis-3-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 11-deoxy-beta-rhodomycin; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(O)=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(O)=O)Nc2c(=O)[nH]1</smiles> is A pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of (6S)-5,6,7,8-tetrahydropteroate . It is also related to or classified as pteroic acids .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](OC[C@H]5O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](OC[C@H]5O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A heptasaccharide consisting of two alpha-maltotriose units linked (1->6), with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. Its functional parent is alpha-maltotriose . It is also related to or classified as heptasaccharide .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotetrose consisting of alpha-maltotriose with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. Its functional parent is alpha-maltotriose . It is also related to or classified as glucotetraose .


The molecule <smiles>C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)C=C</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)C=C</smiles> is an O-acyl-L-carnitine having acryloyl as the acyl group. It has the role of metabolite . Its functional parent is acrylic acid . It is also related to or classified as fatty acyl-L-carnitine  . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-)  .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(O)(=O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)(=O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(O)(=O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)(=O)O)O</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate  . It is also related to or classified as octanoate ester  .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has the role of metabolite . Its functional parent is malonic acid . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O</smiles> <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O</smiles> is A cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has the role of bacterial metabolite . It is a conjugate acid of cobalt(II)-factor IV(6-) . It is also related to or classified as cobalt-corrinoid heptacarboxylic acid , metalloporphyrin .


The molecule <smiles>C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O</smiles> is an O-acyl-D-carnitine in which the acyl group specified is malonyl. Its functional parent is malonic acid . It is also related to or classified as O-acyl-D-carnitine  .


The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite . It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCC(O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCC(O)Cc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-hydroxytridecyl group. It is also related to or classified as secondary alcohol  . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>OCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>OCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 15-hydroxypentadecyl group. It is also related to or classified as primary alcohol  . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>Oc1cc(CCCCCCCC=C)oc(=O)c1</smiles> <smiles>Oc1cc(CCCCCCCC=C)oc(=O)c1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a non-8-en-1-yl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>CCCCCCC(O)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCC(O)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-hydroxyheptadecyl group. It is also related to or classified as secondary alcohol  . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>OCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>OCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is also related to or classified as primary alcohol  . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>CCCCCCCCC(C)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCC(C)Cc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-methyldecyl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>CC(C(O)=O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(C(O)=O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is methylmalonyl. It has the role of metabolite . Its functional parent is methylmalonic acid . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>CC(C)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CC(C)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-methyldodecyl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>C[Si](C)(C)CCC(O)=O</smiles> <smiles>C[Si](C)(C)CCC(O)=O</smiles> is an organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). Its functional parent is propionic acid . It is a conjugate acid of 3-(trimethylsilyl)propionate . It is also related to or classified as monocarboxylic acid , organosilicon compound .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCC(C)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-methylheptadecyl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>CCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a hexadecan-2-yl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 3-methyl-2-oxoheptadecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>CCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-hydroxy-2-oxononadecyl group. It is also related to or classified as secondary alcohol  . It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>OCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>OCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 17-hydroxy-2-oxoheptadecyl group. It is also related to or classified as primary alcohol  . It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3. It is also related to or classified as organic cation .


The molecule <smiles>Cc1c([nH]c2ccccc12)C([O-])=O</smiles> <smiles>Cc1c([nH]c2ccccc12)C([O-])=O</smiles> is an indolecarboxylate obtained by deprotonation of the carboxy group of 3-methyl-2-indolic acid; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as indolecarboxylate .


The molecule <smiles>OCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>OCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 16-hydroxy-2-oxohexadecyl group. It is also related to or classified as primary alcohol  . It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 4-methyl-2-oxododecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>Oc1cnc2c(O)nc(O)nc2n1</smiles> <smiles>Oc1cnc2c(O)nc(O)nc2n1</smiles> is A member of the class of pteridines that is pteridine in which the hydrogens at positions 2, 4, and 7 have been replaced by hydroxy groups. It is also related to or classified as pteridines , heteroaryl hydroxy compound .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\CC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\CC(O)=O</smiles> is an O-acyl-L-carnitine where the acyl group specified is glutaconyl. It is also related to or classified as O-acyl-L-carnitine  . It is also related to or classified as O-glutaconylcarnitine  .


The molecule <smiles>Oc1cc(CC(=O)CCCCCCCC=C)oc(=O)c1</smiles> <smiles>Oc1cc(CC(=O)CCCCCCCC=C)oc(=O)c1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It is also related to or classified as monounsaturated fatty acyl-L-carnitine  . It is also related to or classified as methyl-branched fatty acyl-L-carnitine  . It is also related to or classified as O-tiglylcarnitine  . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCC(O)=O</smiles> is an O-acyl-L-carnitine that is L-carnitine having a pimelyl group as the acyl substituent. It is also related to or classified as O-acyl-L-carnitine  . It is also related to or classified as O-pimelylcarnitine  .


The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCC(O)=O</smiles> <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCC(O)=O</smiles> is an O-acylcarnitine in which the acyl group specified is pimelyl. It has the role of metabolite . Its functional parent is pimelic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>CCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is the L-enantiomer of  O-nonanoylcarnitine. It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as medium-chain fatty acyl-L-carnitine  . It is also related to or classified as O-nonanoylcarnitine  .


The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\CC(O)=O</smiles> <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\CC(O)=O</smiles> is an O-acylcarnitine in which the acyl group specified is glutaconyl. It has the role of metabolite . Its functional parent is (E)-glutaconic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>CC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxotetradecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>[O-]C(=O)C[C@]1(Cl)OC(=O)C=C1</smiles> <smiles>[O-]C(=O)C[C@]1(Cl)OC(=O)C=C1</smiles> is A (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate  .


The molecule <smiles>OC(=O)C[C@]1(Cl)OC(=O)C=C1</smiles> <smiles>OC(=O)C[C@]1(Cl)OC(=O)C=C1</smiles> is an optically active form of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid having R-configuration. It has the role of bacterial metabolite . It is a conjugate acid of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate . It is also related to or classified as (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid  .


The molecule <smiles>[NH3+]C1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[NH3+]C1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic cation obtained by protonation of the 5-amino group of 5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione. It is a conjugate acid of 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>Cc1c([nH]c2ccccc12)C(O)=O</smiles> <smiles>Cc1c([nH]c2ccccc12)C(O)=O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has the role of bacterial metabolite . It is a conjugate acid of 3-methyl-2-indolate . It is also related to or classified as indolecarboxylic acid .


The molecule <smiles>CC(CC(O)=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(CC(O)=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent. It is also related to or classified as O-3-methylglutarylcarnitine  . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O</smiles> <smiles>C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O</smiles> is an amino-acid betaine that is trans-4-hydroxy-D-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has the role of plant metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as amino-acid betaine , pyrrolidine alkaloid .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(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> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(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 an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one  .


The molecule <smiles>[Bi+3]</smiles> <smiles>[Bi+3]</smiles> is A bismuth cation having a net electric charge of +3. It is also related to or classified as bismuth cation .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(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> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(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 9alpha-hydroxy-3-oxo-23,24-bisnorchola-4-en-22-oic acid. It is a conjugate acid of 9alpha-hydroxy-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]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(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> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(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 an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is A 3-oxo-Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. Its functional parent is androst-4-ene-3,17-dione . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 9-hydroxy steroid .


The molecule <smiles>CCc1cc(c2cc(cccc12)C(C)C)S(O)(=O)=O</smiles> <smiles>CCc1cc(c2cc(cccc12)C(C)C)S(O)(=O)=O</smiles> is A member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has the role of anti-ulcer drug . It has the role of thromboxane A2 antagonist . It is a conjugate acid of egualen(1-) . It is also related to or classified as arenesulfonic acid , azulenes .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a conjugate acid of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid acid , 9-hydroxy steroid .


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-])=O</smiles> <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-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(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> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(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 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of 9alpha-hydroxy-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>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1</smiles> <smiles>COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1</smiles> is A member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has the role of antineoplastic agent . It has the role of mTOR inhibitor .    It is also related to or classified as pyridopyrimidine  . It is also related to or classified as benzyl alcohols , monomethoxybenzene , morpholines , tertiary amino compound .


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)=O</smiles> <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)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing an additional oxo substituent at position 3. It is a conjugate acid of 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-) .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as steroid acid .


The molecule <smiles>COc1cc(ccc1O)S(O)(=O)=O</smiles> <smiles>COc1cc(ccc1O)S(O)(=O)=O</smiles> is an arenesulfonic acid that is guaiacol sulfated at position 4. Commonly used (in the form of its potassium salt) as an expectorant. It has the role of expectorant . Its functional parent is guaiacol . It is a conjugate acid of 4-hydroxy-3-methoxybenzene-1-sulfonate . It is also related to or classified as guaiacols  . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>N=c1[nH]c2ccccc2c(=O)[nH]1</smiles> <smiles>N=c1[nH]c2ccccc2c(=O)[nH]1</smiles> is A member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively. It is also related to or classified as quinazolines .


The molecule <smiles>Cc1ccc(O)cc1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O</smiles> <smiles>Cc1ccc(O)cc1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has the role of bacterial metabolite . It is also related to or classified as hydroxytoluene  . It is also related to or classified as seco-androstane , cyclic ketone .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>Cc1ccc(O)c(O)c1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O</smiles> <smiles>Cc1ccc(O)c(O)c1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has the role of bacterial metabolite .  It is also related to or classified as catechols  . It is also related to or classified as seco-androstane , cyclic ketone .


The molecule <smiles>C[C@H](O)[C@@H](SC[C@H]([NH3+])C([O-])=O)P([O-])([O-])=O</smiles> <smiles>C[C@H](O)[C@@H](SC[C@H]([NH3+])C([O-])=O)P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the carboxy and phosphonate groups as well as protonation of the amino group of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , organophosphonate oxoanion .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a conjugate acid of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-) .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as steroid acid , 9-hydroxy steroid .


The molecule <smiles>C[C@H](O)[C@@H](S)P([O-])([O-])=O</smiles> <smiles>C[C@H](O)[C@@H](S)P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid; major species at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>C[C@H](O)[C@@H](O)P(O)([O-])=O</smiles> <smiles>C[C@H](O)[C@@H](O)P(O)([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of one of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate acid of (1S,2S)-1,2-dihydroxypropylphosphonate(2-) . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSS([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSS([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. Its functional parent is glutathionate(1-) . It is also related to or classified as peptide anion .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSS(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSS(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a sulfinyl group. It is a conjugate acid of glutathione S-sulfinate(2-) . It is also related to or classified as S-substituted glutathione  . It is also related to or classified as tripeptide  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>C[C@H](O)[C@@H](O)P([O-])([O-])=O</smiles> <smiles>C[C@H](O)[C@@H](O)P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>C[C@H](O)[C@@H](S)P(O)(O)=O</smiles> <smiles>C[C@H](O)[C@@H](S)P(O)(O)=O</smiles> is A member of the class of phosphonic acids that is propylphosphonic acid substituted by thio and hydroxy groups at positions 1 and 2 respectively (the 1R,2S-stereoisomer). It is a conjugate acid of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-) .  It is also related to or classified as secondary alcohol  . It is also related to or classified as alkanethiol  . It is also related to or classified as phosphonic acids .


The molecule <smiles>C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)P(O)(O)=O</smiles> <smiles>C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)P(O)(O)=O</smiles> is an L-cysteine thioether in which the thiol hydrogen is replaced by a (1R,2S)-2-hydroxy-1-phosphonopropyl group. It is a conjugate acid of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-) .   It is also related to or classified as secondary alcohol  . It is also related to or classified as phosphonic acids , L-cysteine thioether .


The molecule <smiles>C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\C[n+]1cnc2n(cnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\C[n+]1cnc2n(cnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has the role of bacterial metabolite . Its functional parent is adenosine . Its functional parent is tuberculosinol . It is also related to or classified as organic cation .


The molecule <smiles>C[C@H](O)[C@@H](O)P(O)(O)=O</smiles> <smiles>C[C@H](O)[C@@H](O)P(O)(O)=O</smiles> is A member of the class of phosphonic acids that is propylphosphonic acid substituted by hydroxy groups at positions 1 and 2 (the 1S,2S-stereoisomer). It is a conjugate acid of (1S,2S)-1,2-dihydroxypropylphosphonate(1-) . It is also related to or classified as glycol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as phosphonic acids .


The molecule <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@@H]2CCCC[C@H]2[NH2+]1</smiles> <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@@H]2CCCC[C@H]2[NH2+]1</smiles> is A tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically active (1R,2R)-enantiomer of ormaplatin. It has the role of antineoplastic agent . It has the role of neurotoxin . It is also related to or classified as tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum  .


The molecule <smiles>CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as pentose  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+]C2CCCCC2[NH2+]1</smiles> <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+]C2CCCCC2[NH2+]1</smiles> is A platinum coordination entity consisting of cyclohexane-1,2-diamine co-ordinated via its amino groups to tetrachloroplatinum. It is also related to or classified as platinum coordination entity .


The molecule <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@H]2CCCC[C@@H]2[NH2+]1</smiles> <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@H]2CCCC[C@@H]2[NH2+]1</smiles> is A tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically inactive (1S,2S)-enantiomer of ormaplatin. It is also related to or classified as tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum  .


The molecule <smiles>CC(=O)O[Pt--]([NH3+])(Cl)(Cl)([NH2+]C1CCCCC1)OC(C)=O</smiles> <smiles>CC(=O)O[Pt--]([NH3+])(Cl)(Cl)([NH2+]C1CCCCC1)OC(C)=O</smiles> is A platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. Used for treatment of advanced prostate cancer. It has the role of antineoplastic agent . It is also related to or classified as platinum coordination entity .


The molecule <smiles>CSCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>CSCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group. It has the role of bacterial metabolite . Its functional parent is D-ribulose . It is a conjugate acid of 1-(methylthio)ribulose 5-phosphate(2-) .   It is also related to or classified as methyl sulfide  . It is also related to or classified as ketopentose phosphate , thiosugar .


The molecule <smiles>CCCCCCC(=O)N[C@@H](CCO)C(O)=O</smiles> <smiles>CCCCCCC(=O)N[C@@H](CCO)C(O)=O</smiles> is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. Its functional parent is L-homoserine . It is also related to or classified as N-acyl-L-amino acid , non-proteinogenic amino acid derivative .


The molecule <smiles>[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl</smiles> <smiles>[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl</smiles> is A trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has the role of antineoplastic agent . It is also related to or classified as platinum coordination entity , organic nitrate salt .


The molecule <smiles>[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl</smiles> <smiles>[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl</smiles> is A platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has the role of antineoplastic agent . It is also related to or classified as organic cation , platinum coordination entity .


The molecule <smiles>[NH3+][Pt--](O)(O)(Cl)(Cl)[NH2+]C1CCCCC1</smiles> <smiles>[NH3+][Pt--](O)(O)(Cl)(Cl)[NH2+]C1CCCCC1</smiles> is A platinum coordination entity that consists of a central platinum atom bound to chloro (x2), hydroxy (x2), amino, and cyclohexylamino groups. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as platinum coordination entity .


The molecule <smiles>COc1ccc(cc1)C(=O)C(Br)CS(=O)(=O)c1ccc(C)cc1</smiles> <smiles>COc1ccc(cc1)C(=O)C(Br)CS(=O)(=O)c1ccc(C)cc1</smiles> is 2-bromo-1-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone.  It is also related to or classified as sulfone  . It is also related to or classified as monomethoxybenzene , alpha-bromoketone .


The molecule <smiles>Cn1cnc(N)c1C(N)=[Se]</smiles> <smiles>Cn1cnc(N)c1C(N)=[Se]</smiles> is A member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is also related to or classified as imidazoles , organoselenium compound , aromatic amine .


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)CC1(Br)Cc2ccccc2C1=O</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)CC1(Br)Cc2ccccc2C1=O</smiles> is A member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups.  It is also related to or classified as sulfone  . It is also related to or classified as indanones , alpha-bromoketone .


The molecule <smiles>Cn1nnnc1\C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1</smiles> <smiles>Cn1nnnc1\C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1</smiles> is an oxime O-ether that is the (Z)-oxime derivative of 1-methyl-1H-tetrazol-5-yl phenyl ketone in which the hydrogen of the hydroxy group has been replaced by the N-tert-butoxycarbonyl derivative of a [6-(Boc-amino)pyridin-2-yl]methyl group. It is a novel fungicide developed for use on cereals. It has the role of antifungal agrochemical .   It is also related to or classified as oxime O-ether  . It is also related to or classified as pyridines , tetrazoles , carbamate fungicide , carbamate ester .


The molecule <smiles>CC(C)[C@@H](CNC(=O)c1ccc(C)cc1)NC(=O)OCC(F)(F)F</smiles> <smiles>CC(C)[C@@H](CNC(=O)c1ccc(C)cc1)NC(=O)OCC(F)(F)F</smiles> is A carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has the role of antifungal agrochemical .  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , carbamate fungicide , carbamate ester .


The molecule <smiles>OC(=O)C1NC(=O)c2ccccc2NC1=O</smiles> <smiles>OC(=O)C1NC(=O)c2ccccc2NC1=O</smiles> is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is also related to or classified as lactam  . It is also related to or classified as monocarboxylic acid , organic heterobicyclic compound , 1,4-benzodiazepinone .


The molecule <smiles>COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C</smiles> <smiles>COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C</smiles> is A tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of fungal metabolite . It has the role of EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as primary carboxamide  . It is also related to or classified as polyketide  .   It is also related to or classified as enol  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as polyphenol , spiro compound , aromatic ether , cyclic ketone , organic polycyclic compound , aromatic ketone .


The molecule <smiles>CCCCCCCCCCCC[C@H](O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCC[C@H](O)C([O-])=O</smiles> is A (2S)-2-hydroxy fatty acid anion that is the conjugate base of (2S)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion  . It is also related to or classified as 2-hydroxymyristate  .


The molecule <smiles>CCCCCCCCCCCC[C@@H](O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCC[C@@H](O)C([O-])=O</smiles> is A (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2R)-2-hydroxy fatty acid anion  . It is also related to or classified as 2-hydroxymyristate  .