CHEBI:15476 - 2-methylacetoacetyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-methylacetoacetyl-CoA
ChEBI ID CHEBI:15476
Definition A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11613, CHEBI:1195, CHEBI:19687
Supplier Information
Download Molfile XML SDF
Formula C26H42N7O18P3S
Net Charge 0
Average Mass 865.63534
Monoisotopic Mass 865.15199
InChI InChI=1S/C26H42N7O18P3S/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/h11-13,15,18-20,24,36-37H,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?,15-,18-,19-,20+,24-/m1/s1
InChIKey NHNODHRSCRALBF-NQNBQJKNSA-N
SMILES CC(C(C)=O)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): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-methylacetoacetyl-CoA (CHEBI:15476) has functional parent butyryl-CoA (CHEBI:15517)
2-methylacetoacetyl-CoA (CHEBI:15476) has role mouse metabolite (CHEBI:75771)
2-methylacetoacetyl-CoA (CHEBI:15476) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
2-methylacetoacetyl-CoA (CHEBI:15476) is conjugate acid of 2-methylacetoacetyl-CoA(4−) (CHEBI:57335)
Incoming 2-methylacetoacetyl-CoA(4−) (CHEBI:57335) is conjugate base of 2-methylacetoacetyl-CoA (CHEBI:15476)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
2-methyl-3-acetoacetyl-CoA ChEBI
2-Methyl-3-acetoacetyl-CoA KEGG COMPOUND
2-methyl-3-acetoacetyl-coenzyme A ChEBI
2-Methylacetoacetyl-CoA KEGG COMPOUND
2-methylacetoacetyl-coenzyme A ChEBI
Manual Xref Database
C03344 KEGG COMPOUND
View more database links
Citations Waiting for Citations Types Sources
1861461 PubMed citation Europe PMC
8849116 PubMed citation Europe PMC
9323571 PubMed citation Europe PMC
Last Modified
27 January 2016