Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:55:54 UTC
Update Date2024-04-30 19:54:45 UTC
Metabolite IDMMDBc0032880
Metabolite Identification
Common Name2-Methylacetoacetyl-CoA
Description2-Methylacetoacetyl-CoA is a substrate for 3-hydroxyacyl-CoA dehydrogenase type , 3-ketoacyl-CoA thiolase and Short chain 3-hydroxyacyl-CoA dehydrogenase.
Structure
Synonyms
ValueSource
2-Methyl-3-acetoacetyl-CoAHMDB
2-Methyl-3-acetoacetyl-coenzyme AHMDB
2-Methylacetoacetyl-coenzyme AHMDB
alpha-Methylacetoacetyl-CoAHMDB
alpha-Methylacetoacetyl-coenzyme AHMDB
S-(2-Methyl-3-oxobutanoateHMDB
S-(2-Methyl-3-oxobutanoate) CoAHMDB
S-(2-Methyl-3-oxobutanoate) coenzyme AHMDB
S-(2-Methyl-3-oxobutanoic acidHMDB
Molecular FormulaC26H42N7O18P3S
Average Mass865.634
Monoisotopic Mass865.151987801
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name2-methylacetoacetyl-coa
CAS Registry Number6712-01-2
SMILES
CC(C(C)=O)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)
InChI KeyNHNODHRSCRALBF-UHFFFAOYSA-N