Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:45:49 UTC
Update Date2022-08-31 18:23:55 UTC
Metabolite IDMMDBc0031722
Metabolite Identification
Common Name(S)-3-Hydroxybutanoyl-CoA
Description(S)-3-hydroxybutanoyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
Structure
Synonyms
ValueSource
(3S)-3-Hydroxybutanoyl-CoAChEBI
(S)-3-Hydroxybutyroyl-CoAChEBI
(S)-3-Hydroxybutyryl-CoAChEBI
L(+)-3-Hydroxybutyroyl-CoAChEBI
L(+)-beta-Hydroxybutyroyl-CoAChEBI
L-3-Hydroxybutanoyl-CoAChEBI
L(+)-b-Hydroxybutyroyl-CoAGenerator
L(+)-Β-hydroxybutyroyl-CoAGenerator
Molecular FormulaC25H42N7O18P3S
Average Mass853.623
Monoisotopic Mass853.151987801
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name(S)-3-hydroxybutanoyl-coa
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(O)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
InChI KeyQHHKKMYHDBRONY-VKBDFPRVSA-N