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CHEBI:165613 - 2-methyl-3-hydroxybutyryl-CoA

Default Structure
ChEBI IDCHEBI:165613
ChEBI Name2-methyl-3-hydroxybutyryl-CoA
Stars
DefinitionA 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-2-methylbutanoic acid.
Last Modified20 May 2026
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44N7O18P3S
Net Charge0
Average Mass867.658
Monoisotopic Mass867.16764
SMILESCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
InChIInChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,14?,15-,18-,19-,20+,24-/m1/s1
InChIKeyPEKYNTFSOBAABV-OXFTYAHUSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-methyl-3-hydroxybutyryl-CoA (CHEBI:165613) has functional parent 3-hydroxy-2-methylbutanoic acid (CHEBI:37051)
2-methyl-3-hydroxybutyryl-CoA (CHEBI:165613) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
2-methyl-3-hydroxybutyryl-CoA (CHEBI:165613) is a hydroxybutanoyl-CoA (CHEBI:24685)
2-methyl-3-hydroxybutyryl-CoA (CHEBI:165613) is a methylbutanoyl-CoA (CHEBI:25286)
Incoming Relation(s)
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA (CHEBI:15449) is a 2-methyl-3-hydroxybutyryl-CoA (CHEBI:165613)
IUPAC Name 
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan-17-yl} 3-hydroxy-2-methylbutanethioate
Synonyms  Source
2-methyl-3-hydroxybutyryl-conezyme AChEBI
3-hydroxy-2-methylbutanoyl-CoAChEBI
3-hydroxy-2-methylbutyryl-CoACAS
3-hydroxy-2-methylbutyryl-coenzyme AChEBI
S-(3-hydroxy-2-methylbutanoate)-coenzyme ACAS
S-(3-hydroxy-2-methylbutyrate)-coenzyme AChEBI
Manual XrefsDatabases
61713372ChemSpider
Registry NumbersSources
CAS:6701-38-8CAS