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CHEBI:28522 - 4-hydroxybutyryl-CoA

ChEBI IDCHEBI:28522
ChEBI Name4-hydroxybutyryl-CoA
Stars
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid.
Secondary ChEBI IDsCHEBI:1861, CHEBI:20403
Last Modified3 August 2014
DownloadsMolfile
FormulaC25H42N7O18P3S
Net Charge0
Average Mass853.631
Monoisotopic Mass853.15199
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO
InChIInChI=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)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyBAMBWCGEVIAQBF-CITAKDKDSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
4-hydroxybutyryl-CoA (CHEBI:28522) has functional parent 4-hydroxybutyric acid (CHEBI:30830)
4-hydroxybutyryl-CoA (CHEBI:28522) is a hydroxyacyl-CoA (CHEBI:62618)
4-hydroxybutyryl-CoA (CHEBI:28522) is conjugate acid of 4-hydroxybutyryl-CoA(4−) (CHEBI:58574)
Incoming Relation(s)
4-hydroxybutyryl-CoA(4−) (CHEBI:58574) is conjugate base of 4-hydroxybutyryl-CoA (CHEBI:28522)
IUPAC Names 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}
4-hydroxybutanoyl-coenzyme A
Synonyms  Source
4-hydroxybutanoyl-CoAChEBI
4-Hydroxybutanoyl-CoAKEGG COMPOUND
4-hydroxybutanoyl-coenzyme AChEBI
4-Hydroxybutyryl-CoAKEGG COMPOUND
4-hydroxybutyryl-coenzyme AChEBI
γ-hydroxybutanoyl-CoAChEBI
Manual XrefsDatabases
C11062KEGG COMPOUND
Registry NumbersSources
Reaxys:10514896Reaxys
Citations