CHEBI:80460 - (+)-7-Isojasmonic acid CoA

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ChEBI Name (+)-7-Isojasmonic acid CoA
ChEBI ID CHEBI:80460
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C33H52N7O18P3S
Net Charge 0
Average Mass 959.78800
Monoisotopic Mass 959.23024
InChI InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1
InChIKey WQKKCPPNDKSAIU-GEMOIUKOSA-N
SMILES CC\C=C/C[C@H]1[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
ChEBI Ontology
Outgoing (+)-7-Isojasmonic acid CoA (CHEBI:80460) is a organic molecule (CHEBI:72695)
Manual Xref Database
C16339 KEGG COMPOUND
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Last Modified
27 January 2016