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CHEBI:138433 - (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4−)

ChEBI IDCHEBI:138433
ChEBI Name(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4−)
Stars
ASCII Name(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-)
DefinitionA fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3.
Last Modified20 November 2017
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC37H54N7O18P3S
Net Charge-4
Average Mass1009.859
Monoisotopic Mass1009.24808
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCC(=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/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,13-14,21-24,26,30-32,36,48-49H,4,6,8-12,15-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1
InChIKeyJGHNLAZCRGYSEE-WZGLBKMISA-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)
(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4−) (CHEBI:138433) is a fatty acyl-CoA(4−) (CHEBI:77636)
(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4−) (CHEBI:138433) is a Jasmonate derivatives (CHEBI:167055)
(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4−) (CHEBI:138433) is conjugate base of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA (CHEBI:139107)
Incoming Relation(s)
(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA (CHEBI:139107) is conjugate acid of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4−) (CHEBI:138433)
Synonyms  Source
dnOPDA-CoA(4−)SUBMITTER
dinor-OPDA-CoA(4−)ChEBI
UniProt Name  Source
dinor-OPDA-CoAUniProt
Citations