Terminology Service for NFDI4Health
JSON

(S)-3-hydroxyisobutyryl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_62611

An acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3.

Term info

Label

(S)-3-hydroxyisobutyryl-CoA(4-)

Synonyms
  • 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
database cross reference
Subsets

3_STAR

IUPAC NAME
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate} [ IUPAC ]

charge

-4

formula

C25H38N7O18P3S

has obo namespace

chebi_ontology

has related synonym

(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4-), (S)-3-hydroxyisobutanoyl-CoA(4-), (S)-3-hydroxyisobutanoyl-CoA

id

CHEBI:62611

inchi

InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1

inchikey

WWEOGFZEFHPUAM-UQCJFRAESA-J

mass

849.59200

monoisotopicmass

849.12288

smiles

C[C@@H](CO)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)n1cnc2c(N)ncnc12