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CHEBI:138398 - (15Z)-12-oxophyto-10,15-dienoyl-CoA(4−)

ChEBI IDCHEBI:138398
ChEBI Name(15Z)-12-oxophyto-10,15-dienoyl-CoA(4−)
Stars
ASCII Name(15Z)-12-oxophyto-10,15-dienoyl-CoA(4-)
DefinitionA fatty acyl-CoA(4-) that is the tetraanion of (15Z)-12-oxophyto-10,15-dienoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3.
Last Modified15 November 2017
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC39H58N7O18P3S
Net Charge-4
Average Mass1037.913
Monoisotopic Mass1037.27938
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=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/C39H62N7O18P3S/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/h5,9,15-16,23-26,28,32-34,38,50-51H,4,6-8,10-14,17-22H2,1-3H3,(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
InChIKeyXQXACJRPGQOJGP-LLHOYASASA-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)
(15Z)-12-oxophyto-10,15-dienoyl-CoA(4−) (CHEBI:138398) is a fatty acyl-CoA(4−) (CHEBI:77636)
(15Z)-12-oxophyto-10,15-dienoyl-CoA(4−) (CHEBI:138398) is a Jasmonate derivatives (CHEBI:167055)
(15Z)-12-oxophyto-10,15-dienoyl-CoA(4−) (CHEBI:138398) is conjugate base of (15Z)-12-oxophyto-10,15-dienoyl-CoA (CHEBI:139064)
Incoming Relation(s)
(15Z)-12-oxophyto-10,15-dienoyl-CoA (CHEBI:139064) is conjugate acid of (15Z)-12-oxophyto-10,15-dienoyl-CoA(4−) (CHEBI:138398)
Synonym  Source
OPDA-CoA(4−)ChEBI
UniProt Name  Source
(10Z,15Z)-12-oxophytodienoyl-CoAUniProt
Citations