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CHEBI:231013 - SM(d18:1/PGE2)

ChEBI IDCHEBI:231013
ChEBI NameSM(d18:1/PGE2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H79N2O9P
Net Charge0
Average Mass799.084
Monoisotopic Mass798.55232
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C43H79N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-40(47)39(35-54-55(51,52)53-33-32-45(3,4)5)44-43(50)29-25-21-20-23-27-37-38(42(49)34-41(37)48)31-30-36(46)26-22-9-7-2/h20,23-24,28,30-31,36-40,42,46-47,49H,6-19,21-22,25-27,29,32-35H2,1-5H3,(H-,44,50,51,52)/b23-20-,28-24+,31-30+/t36-,37+,38+,39-,40+,42+/m0/s1
InChIKeyQALYOWCPTWOOJJ-UAASDSNJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d18:1/PGE2) (CHEBI:231013) is a phosphosphingolipid (CHEBI:35786)
IUPAC Name 
[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
HMDB0290516HMDB
128425993ChemSpider