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CHEBI:231157 - PI(PGJ2/22:2(13Z,16Z))

ChEBI IDCHEBI:231157
ChEBI NamePI(PGJ2/22:2(13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H85O15P
Net Charge0
Average Mass969.200
Monoisotopic Mass968.56261
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C51H85O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(55)65-41-37-63-44(54)31-27-24-23-26-29-39-33-36-43(53)42(35-34-40(52)30-25-6-4-2)47(57)49(59)51(50(60)48(58)46(39)56)66-67(61,62)64-38-41/h9-10,12-13,23,26,33-36,39-42,46-52,56-60H,3-8,11,14-22,24-25,27-32,37-38H2,1-2H3,(H,61,62)/b10-9-,13-12-,26-23-,35-34+,36-33-/t39-,40-,41+,42-,46+,47+,48-,49+,50+,51+/m0/s1
InChIKeyKCQXCDQBJWAYTE-XGXRACCTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(PGJ2/22:2(13Z,16Z)) (CHEBI:231157) is a glycerophospholipid (CHEBI:37739)
IUPAC Name 
[(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (13Z,16Z)-docosa-13,16-dienoate