CHEBI:15533 - octanoyl-CoA

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ChEBI Name octanoyl-CoA
ChEBI ID CHEBI:15533
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:41542, CHEBI:7724, CHEBI:14681, CHEBI:25651
Supplier Information
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Formula C29H50N7O17P3S
Net Charge 0
Average Mass 893.73156
Monoisotopic Mass 893.220
InChI InChI=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
InChIKey KQMZYOXOBSXMII-CECATXLMSA-N
SMILES CCCCCCCC(=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
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.
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 conjugate acid of octanoyl-CoA(4−) (CHEBI:57386)
Incoming (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 Sources
8:0-CoA ChEBI
C8:0-CoA ChEBI
capryloyl-CoA ChEBI
capryloyl-coenzyme A ChEBI
Coenzyme A, S-octanoate ChemIDplus
Octanoyl-CoA KEGG COMPOUND
Octanoyl-coa ChemIDplus
Octanoyl-coenzyme A ChemIDplus
octanoylcoenzyme A ChEBI
octylyl-CoA ChEBI
octylyl-coenzyme A ChEBI
Database Links Databases
c0048 UM-BBD
c0048 UM-BBD
C01944 KEGG COMPOUND
DB02910 DrugBank
HMDB01070 HMDB
View more database links
Registry Numbers Types Sources
1264-52-4 CAS Registry Number ChemIDplus
6562085 Beilstein Registry Number Beilstein
8033230 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11411544 PubMed citation Europe PMC
2895026 PubMed citation Europe PMC
4722901 PubMed citation Europe PMC
7092822 PubMed citation Europe PMC
729581 PubMed citation Europe PMC
8038175 PubMed citation Europe PMC
8470910 PubMed citation Europe PMC
Last Modified
27 January 2016