CHEBI:28264 - 3-oxooctanoyl-CoA

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ChEBI Name 3-oxooctanoyl-CoA
ChEBI ID CHEBI:28264
Definition An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1645, CHEBI:20175
Supplier Information
Download Molfile XML SDF
Formula C29H48N7O18P3S
Net Charge 0
Average Mass 907.71508
Monoisotopic Mass 907.199
InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1
InChIKey WPIVBCGRGVNDDT-CECATXLMSA-N
SMILES CCCCCC(=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:10090) Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:562) See: PubMed
Homo sapiens (NCBI:9606) See: DOI
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
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 3-oxooctanoyl-CoA (CHEBI:28264) has functional parent 3-oxooctanoic acid (CHEBI:44680)
3-oxooctanoyl-CoA (CHEBI:28264) has functional parent octanoyl-CoA (CHEBI:15533)
3-oxooctanoyl-CoA (CHEBI:28264) has role Escherichia coli metabolite (CHEBI:76971)
3-oxooctanoyl-CoA (CHEBI:28264) has role human metabolite (CHEBI:77746)
3-oxooctanoyl-CoA (CHEBI:28264) has role mouse metabolite (CHEBI:75771)
3-oxooctanoyl-CoA (CHEBI:28264) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
3-oxooctanoyl-CoA (CHEBI:28264) is conjugate acid of 3-oxooctanoyl-CoA(4−) (CHEBI:62619)
Incoming 3-oxooctanoyl-CoA(4−) (CHEBI:62619) is conjugate base of 3-oxooctanoyl-CoA (CHEBI:28264)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms Sources
3-ketooctanoyl-CoA ChEBI
3-ketooctanoyl-coenzyme A ChEBI
3-Oxooctanoyl-CoA KEGG COMPOUND
3-oxooctanoyl-coenzyme A ChEBI
Database Links Databases
C05267 KEGG COMPOUND
HMDB0003941 HMDB
View more database links
Registry Number Type Source
11066711 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
344310 PubMed citation Europe PMC
Last Modified
27 January 2016
General Comment
2011-04-22 A substrate of the acetyl-CoA C-acyltransferase/oxoacyl-CoA thiolase A (EC 2.3.1.16, SCP2/3-oxoacyl-CoA thiolase) present in peroxisomes from normal liver.