Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:55 UTC
Update Date2024-04-30 19:53:59 UTC
Metabolite IDMMDBc0031995
Metabolite Identification
Common NameMethylmalonyl-CoA
DescriptionNULL
Structure
Synonyms
ValueSource
(R)-Methylmalonyl-CoAHMDB
(R)-Methylmalonyl-coenzyme AHMDB
(S)-2-Methyl-3-oxopropanoyl-CoAHMDB
(S)-Methyl-malonyl-CoAHMDB
(S)-Methyl-malonyl-coenzyme AHMDB
CH3-Malonyl-CoAHMDB
CH3-Malonyl-coenzyme AHMDB
D-Methylmalonyl-CoAHMDB
D-Methylmalonyl-coenzyme AHMDB
L-Methylmalonyl-CoAHMDB
L-Methylmalonyl-coenzyme AHMDB
Methyl-malonyl-coenzyme AHMDB
Molecular FormulaC25H40N7O19P3S
Average Mass867.607
Monoisotopic Mass867.131252359
IUPAC Name(2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid
Traditional Name(2S)-3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](C(O)=O)C(=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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1
InChI KeyMZFOKIKEPGUZEN-PNEPRAIJSA-N