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CHEBI:230086 - SM(d17:2(4E,8Z)/PGJ2)

ChEBI IDCHEBI:230086
ChEBI NameSM(d17:2(4E,8Z)/PGJ2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H73N2O8P
Net Charge0
Average Mass765.026
Monoisotopic Mass764.51045
SMILESCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C42H73N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-41(47)39(35-52-53(49,50)51-34-33-44(3,4)5)43-42(48)28-24-20-19-22-25-36-29-32-40(46)38(36)31-30-37(45)26-21-9-7-2/h15-16,19,22-23,27,29-32,36-39,41,45,47H,6-14,17-18,20-21,24-26,28,33-35H2,1-5H3,(H-,43,48,49,50)/b16-15-,22-19-,27-23+,31-30+/t36-,37-,38+,39-,41+/m0/s1
InChIKeyLTEJTIXDTAJBOQ-JHHXISLPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d17:2(4E,8Z)/PGJ2) (CHEBI:230086) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2S,3R,4E,8Z)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
128425979ChemSpider
HMDB0290416HMDB