Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:38:00 UTC
Update Date2022-08-12 20:09:09 UTC
Metabolite IDMMDBc0054930
Metabolite Identification
Common Name(3S)-3-hydroxypentanoyl-CoA
Description(3S)-3-hydroxypentanoyl-CoA, also known as (3S)-hydroxyvaleryl-CoA(4-), belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. Based on a literature review a small amount of articles have been published on (3S)-3-hydroxypentanoyl-CoA.
Structure
Synonyms
ValueSource
(3S)-Hydroxyvaleryl-CoA(4-)ChEBI
(S)-3-Hydroxyvaleryl-CoA(4-)ChEBI
Molecular FormulaC26H40N7O18P3S
Average Mass863.62
Monoisotopic Mass863.138533964
IUPAC Name(2R)-4-({[({[(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)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxypentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxypentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CC)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/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,15+,19+,20+,21-,25+/m0/s1
InChI KeyYYGYPCRWZMLSGK-VDGSKMPFSA-J