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CHEBI:15533 - octanoyl-CoA

ChEBI IDCHEBI:15533
ChEBI Nameoctanoyl-CoA
Stars
DefinitionA medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid.
Secondary ChEBI IDsCHEBI:7724, CHEBI:14681, CHEBI:25651, CHEBI:41542
Last Modified7 June 2024
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC29H50N7O17P3S
Net Charge0
Average Mass893.740
Monoisotopic Mass893.21967
SMILESCCCCCCCC(=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/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
octanoyl-CoA (CHEBI:15533) has functional parent octanoic acid (CHEBI:28837)
octanoyl-CoA (CHEBI:15533) has role Escherichia coli metabolite (CHEBI:76971)
octanoyl-CoA (CHEBI:15533) has role mouse metabolite (CHEBI:75771)
octanoyl-CoA (CHEBI:15533) is a medium-chain fatty acyl-CoA (CHEBI:61907)
octanoyl-CoA (CHEBI:15533) is a saturated fatty acyl-CoA (CHEBI:231546)
octanoyl-CoA (CHEBI:15533) is conjugate acid of octanoyl-CoA(4−) (CHEBI:57386)
Incoming Relation(s)
(R)-3-hydroxyoctanoyl-CoA (CHEBI:28573) has functional parent octanoyl-CoA (CHEBI:15533)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has functional parent octanoyl-CoA (CHEBI:15533)
3-oxooctanoyl-CoA (CHEBI:28264) has functional parent octanoyl-CoA (CHEBI:15533)
3-thiaoctanoyl-CoA (CHEBI:41611) has functional parent octanoyl-CoA (CHEBI:15533)
7-methyl-3-oxooctanoyl-CoA (CHEBI:15506) has functional parent octanoyl-CoA (CHEBI:15533)
octanoyl-CoA(4−) (CHEBI:57386) is conjugate base of octanoyl-CoA (CHEBI:15533)
IUPAC Name 
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
Synonyms  Source
Octanoyl-CoAKEGG COMPOUND
Octanoyl-coenzyme AChemIDplus
Octanoyl-coaChemIDplus
Coenzyme A, S-octanoateChemIDplus
8:0-CoAChEBI
capryloyl-CoAChEBI
Manual XrefsDatabases
C01944KEGG COMPOUND
c0048UM-BBD
CO8PDBeChem
HMDB0001070HMDB
DB02910DrugBank
FDB022409FooDB
Octanoyl-CoAWikipedia
393007ChemSpider
Registry NumbersSources
Beilstein:6562085Beilstein
Reaxys:8033230Reaxys
CAS:1264-52-4ChemIDplus
CAS:1264-52-4KEGG COMPOUND
Citations