CHEBI:15479 - isobutyryl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name isobutyryl-CoA
ChEBI ID CHEBI:15479
Definition A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:19712, CHEBI:41634, CHEBI:12754, CHEBI:11629, CHEBI:1214
Supplier Information No supplier information found for this compound.
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Creatine ( or ) is an organic compound with the nominal formula (H2N)(HN)CN(CH3)CH2CO2H. It exists in various tautomers in solutions (among which are neutral form and various zwitterionic forms). Creatine is found in vertebrates, where it facilitates recycling of adenosine triphosphate (ATP), primarily in muscle and brain tissue. Recycling is achieved by converting adenosine diphosphate (ADP) back to ATP via donation of phosphate groups. Creatine also acts as a buffer.
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Formula C25H42N7O17P3S
Net Charge 0
Average Mass 837.62524
Monoisotopic Mass 837.15708
InChI InChI=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)/t14-,17-,18-,19+,23-/m1/s1
InChIKey AEWHYWSPVRZHCT-NDZSKPAWSA-N
SMILES CC(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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing isobutyryl-CoA (CHEBI:15479) has functional parent coenzyme A (CHEBI:15346)
isobutyryl-CoA (CHEBI:15479) has functional parent isobutyric acid (CHEBI:16135)
isobutyryl-CoA (CHEBI:15479) has role human metabolite (CHEBI:77746)
isobutyryl-CoA (CHEBI:15479) has role mouse metabolite (CHEBI:75771)
isobutyryl-CoA (CHEBI:15479) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
isobutyryl-CoA (CHEBI:15479) is a short-chain fatty acyl-CoA (CHEBI:61905)
isobutyryl-CoA (CHEBI:15479) is conjugate acid of isobutyryl-CoA(4−) (CHEBI:57338)
Incoming (S)-3-hydroxyisobutyryl-CoA (CHEBI:28259) has functional parent isobutyryl-CoA (CHEBI:15479)
isobutyryl-CoA(4−) (CHEBI:57338) is conjugate base of isobutyryl-CoA (CHEBI:15479)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
2-Methylpropanoyl-CoA KEGG COMPOUND
2-Methylpropionyl-CoA KEGG COMPOUND
2-methylpropionyl-CoA ChEBI
isobutanoyl-CoA ChEBI
Isobutyryl-CoA KEGG COMPOUND
Manual Xrefs Databases
C00630 KEGG COMPOUND
CO6 PDBeChem
HMDB0001243 HMDB
Isobutyryl-CoA Wikipedia
ISOBUTYRYL-COA MetaCyc
View more database links
Registry Numbers Types Sources
15621-60-0 CAS Registry Number ChemIDplus
78216 Reaxys Registry Number Reaxys
Citations Types Sources
12359132 PubMed citation Europe PMC
17304052 PubMed citation Europe PMC
17955482 PubMed citation Europe PMC
3756180 PubMed citation Europe PMC
8557569 PubMed citation Europe PMC
Last Modified
18 August 2017