CHEBI:52043 - 7-methyl-3-oxooct-6-enoyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 7-methyl-3-oxooct-6-enoyl-CoA
ChEBI ID CHEBI:52043
Definition A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C30H48N7O18P3S
Net Charge 0
Average Mass 919.72500
Monoisotopic Mass 919.19894
InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
InChIKey LPMIXVANMSEERY-FUEUKBNZSA-N
SMILES CC(C)=CCCC(=O)CC(=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 7-methyl-3-oxooct-6-enoyl-CoA (CHEBI:52043) has functional parent 7-methyl-3-oxooctanoic acid (CHEBI:37107)
7-methyl-3-oxooct-6-enoyl-CoA (CHEBI:52043) has role mouse metabolite (CHEBI:75771)
7-methyl-3-oxooct-6-enoyl-CoA (CHEBI:52043) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
7-methyl-3-oxooct-6-enoyl-CoA (CHEBI:52043) is conjugate acid of 7-methyl-3-oxooct-6-enoyl-CoA(4−) (CHEBI:71410)
Incoming 7-methyl-3-oxooct-6-enoyl-CoA(4−) (CHEBI:71410) is conjugate base of 7-methyl-3-oxooct-6-enoyl-CoA (CHEBI:52043)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonym Source
7-Methyl-3-oxo-6-octenoyl-CoA KEGG COMPOUND
Manual Xrefs Databases
C16466 KEGG COMPOUND
CPD-12897 MetaCyc
View more database links
Last Modified
27 January 2016