Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:32:00 UTC
Update Date2024-04-30 19:37:46 UTC
Metabolite IDMMDBc0029552
Metabolite Identification
Common NameButyryl-CoA
DescriptionButyryl-CoA is a member of the chemical class known as Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Butyryl-coenzyme A (or butyryl-CoA) is the coenzyme A-activated form of butyric acid. (WikiPedia)
Structure
Synonyms
ValueSource
Butanoyl-CoAHMDB
Butanoyl-coenzyme AHMDB
Butyryl-coenzyme AHMDB
Molecular FormulaC25H42N7O17P3S
Average Mass837.624
Monoisotopic Mass837.157073179
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(butanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Namebutyryl-coa
CAS Registry Number2140-48-9
SMILES
CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
InChI KeyCRFNGMNYKDXRTN-UHFFFAOYSA-N