Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:43:27 UTC
Update Date2024-04-30 19:42:37 UTC
Metabolite IDMMDBc0029830
Metabolite Identification
Common NameDecanoyl-CoA (N-C10:0CoA)
DescriptionDecanoyl-CoA is an intermediate in fatty acid elongationand its formation is from acetyl-CoA. It is also involved in fatty acid metabolism. (KEGG)
Structure
Synonyms
ValueSource
Decanoyl coenzyme A monohydrateHMDB
Decanoyl-CoAHMDB
Decanoyl-coenzyme AHMDB
S-DecanoateHMDB
S-Decanoate coenzyme AHMDB
S-Decanoic acidHMDB
Molecular FormulaC31H54N7O17P3S
Average Mass921.783
Monoisotopic Mass921.250973563
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry Number1264-57-9
SMILES
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(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)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26?,30-/m1/s1
InChI KeyCNKJPHSEFDPYDB-BOJFXZHGSA-N