Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-23 23:16:04 UTC
Update Date2024-04-30 20:32:43 UTC
Metabolite IDMMDBc0047926
Metabolite Identification
Common Name2-Methyl-3-hydroxybutyryl-CoA
Description2-Methyl-3-hydroxybutyryl-CoA (CAS: 6701-38-8) belongs to the class of organic compounds known as (S)-3-hydroxyacyl-CoAs. These are organic compounds containing an (S)-3-hydroxyl acylated coenzyme A derivative. Thus, 2-methyl-3-hydroxybutyryl-CoA is considered to be a fatty ester lipid molecule. 2-Methyl-3-hydroxybutyryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methyl-3-hydroxybutyryl-CoA is a substrate for 3-hydroxyacyl-CoA dehydrogenase type II, enoyl-CoA hydratase, trifunctional enzyme alpha subunit, short-chain 3-hydroxyacyl-CoA dehydrogenase, and peroxisomal bifunctional enzyme.
Structure
Synonyms
ValueSource
(2S,3S)-3-Hydroxy-2-methylbutanoyl-coenzyme AChEBI
(S)-3-Hydroxy-2-methylbutyryl-CoAChEBI
(S,S)-3-Hydroxy-2-methylbutanoyl-coenzyme AChEBI
(S,S)-3-Hydroxy-2-methylbutyryl-coenzyme AChEBI
2-Methyl-3-hydroxybutyryl-coenzyme AHMDB
3-Hydroxy-2-methylbutyryl-CoAHMDB
3-Hydroxy-2-methylbutyryl-coenzyme AHMDB
2-Methyl-3-hydroxybutyryl-CoAHMDB
Molecular FormulaC26H44N7O18P3S
Average Mass867.65
Monoisotopic Mass867.167639773
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Nameinvanz
CAS Registry Number1169932-06-2
SMILES
C[C@H](O)[C@H](C)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)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C26H44N7O18P3S/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/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1
InChI KeyPEKYNTFSOBAABV-LQUDNSJZSA-N