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octanoyl-CoA (CHEBI:15533)

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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:7724, CHEBI:14681, CHEBI:25651, CHEBI:41542
Supplier Information
See structure as:  Image  Applet
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Formula Source
C29H50N7O17P3S KEGG COMPOUND
Net Charge 0
Average Mass 893.73156
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
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more on the ChEBI Ontology
ChEBI Ontology
Outgoing octanoyl-CoA (CHEBI:15533) has functional parent caprylic acid (CHEBI:28837)
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 CiteXplore
2895026 PubMed citation CiteXplore
4722901 PubMed citation CiteXplore
7092822 PubMed citation CiteXplore
729581 PubMed citation CiteXplore
8038175 PubMed citation CiteXplore
8470910 PubMed citation CiteXplore
Last Modified
16 July 2012

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