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CHEBI:138396 - OPC8-CoA (4-)

ChEBI IDCHEBI:138396
ChEBI NameOPC8-CoA (4-)
Stars
DefinitionAn 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.
Last Modified1 February 2022
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC39H60N7O18P3S
Net Charge-4
Average Mass1039.929
Monoisotopic Mass1039.29503
SMILES[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC[C@H]1CCC(=O)[C@H]1C/C=C\CC)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OP(=O)([O-])[O-]
InChIInChI=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
InChIKeyJZIQDJLBFKTBAK-JWGFFLAFSA-J
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
OPC8-CoA (CHEBI:80448) is conjugate acid of OPC8-CoA (4-) (CHEBI:138396)
UniProt Name  Source
OPC8-CoAUniProt
Manual XrefsDatabases
CPD-11517MetaCyc
Citations