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CHEBI:230839 - PI(16:0/PGJ2)

ChEBI IDCHEBI:230839
ChEBI NamePI(16:0/PGJ2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H77O15P
Net Charge0
Average Mass889.070
Monoisotopic Mass888.50001
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O)C/C=C\CCCC(=O)O1
InChIInChI=1S/C45H77O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(48)57-31-35-32-58-61(55,56)60-45-43(53)41(51)36(29-28-34(46)24-19-6-4-2)37(47)30-27-33(40(50)42(52)44(45)54)23-20-17-18-22-26-39(49)59-35/h17,20,27-30,33-36,40-46,50-54H,3-16,18-19,21-26,31-32H2,1-2H3,(H,55,56)/b20-17-,29-28+,30-27-/t33-,34-,35+,36-,40+,41+,42-,43+,44+,45+/m0/s1
InChIKeyMDIXDNCTEMYPJX-YPKHCEQPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(16:0/PGJ2) (CHEBI:230839) is a glycerophospholipid (CHEBI:37739)
IUPAC Name 
[(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl hexadecanoate
Manual XrefsDatabases
117229627ChemSpider