CHEBI:138396 - OPC8-CoA (4-)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name OPC8-CoA (4-)
ChEBI ID CHEBI:138396
Definition An acyl-CoA(4-) that is the tetraanion of 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate-coA, arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by a third party.
Submitter AnneNiknejad
Supplier Information
Download Molfile XML SDF
Formula C39H60N7O18P3S
Net Charge -4
Average Mass 1039.919
Monoisotopic Mass 1039.29503
InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-/t25-,26-,28+,32?,33-,34-,38+/m0/s1
InChIKey JZIQDJLBFKTBAK-JWGFFLAFSA-J
SMILES C12=C(N=CN=C1N)N(C=N2)[C@@H]3O[C@@H]([C@@H](C3O)OP(=O)([O-])[O-])COP(=O)(OP(=O)(OCC([C@](C(NCCC(NCCSC(CCCCCCC[C@@H]4[C@@H](C(CC4)=O)C/C=C\CC)=O)=O)=O)(O)[H])(C)C)[O-])[O-]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing OPC8-CoA (4-) (CHEBI:138396) is a acyl-CoA(4−) (CHEBI:58342)
OPC8-CoA (4-) (CHEBI:138396) is a Jasmonate derivatives (CHEBI:167055)
OPC8-CoA (4-) (CHEBI:138396) is conjugate base of OPC8-CoA (CHEBI:80448)
Incoming OPC8-CoA (CHEBI:80448) is conjugate acid of OPC8-CoA (4-) (CHEBI:138396)
Synonym Source
OPC8-CoA UniProt
Manual Xref Database
CPD-11517 MetaCyc
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Citations Waiting for Citations Types Sources
16963437 PubMed citation SUBMITTER
18267944 PubMed citation Europe PMC
Last Modified
01 February 2022