EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:57338 - isobutyryl-CoA(4−)

ChEBI IDCHEBI:57338
ChEBI Nameisobutyryl-CoA(4−)
Stars
ASCII Nameisobutyryl-CoA(4-)
DefinitionA short chain fatty acyl-CoA(4−) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Last Modified8 November 2021
DownloadsMolfile
FormulaC25H38N7O17P3S
Net Charge-4
Average Mass833.600
Monoisotopic Mass833.12797
SMILESCC(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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1
InChIKeyAEWHYWSPVRZHCT-NDZSKPAWSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
isobutyryl-CoA(4−) (CHEBI:57338) has role human metabolite (CHEBI:77746)
isobutyryl-CoA(4−) (CHEBI:57338) is a methyl-branched fatty acyl-CoA(4−) (CHEBI:183508)
isobutyryl-CoA(4−) (CHEBI:57338) is a short chain fatty acyl-CoA(4−) (CHEBI:137040)
isobutyryl-CoA(4−) (CHEBI:57338) is conjugate base of isobutyryl-CoA (CHEBI:15479)
Incoming Relation(s)
isobutyryl-CoA (CHEBI:15479) is conjugate acid of isobutyryl-CoA(4−) (CHEBI:57338)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}
Synonyms  Source
isobutyryl-coenzyme A(4−)ChEBI
isobutyryl-CoA tetraanionChEBI
S-(2-methylpropanoyl)-coenzyme A(4−)ChEBI
2-methylpropanoyl-CoA(4−)ChEBI
2-methylpropionyl-CoA(4−)ChEBI
UniProt Name  Source
2-methylpropanoyl-CoAUniProt
Manual XrefsDatabases
ISOBUTYRYL-COAMetaCyc