Terminology Service for NFDI4Health
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4-hydroxybutyryl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_58574

An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3.

Term info

Label

4-hydroxybutyryl-CoA(4-)

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

3_STAR

IUPAC NAME
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)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

GHB-CoA(4-), 4-hydroxybutyryl-CoA tetraanion, gamma-hydroxybutyryl-CoA(4-), 4-hydroxybutanoyl-CoA

id

CHEBI:58574

inchi

InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1

inchikey

BAMBWCGEVIAQBF-CITAKDKDSA-J

mass

849.59200

monoisotopicmass

849.12288

smiles

CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO