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CHEBI:231076 - SM(d19:1/PGE2)

ChEBI IDCHEBI:231076
ChEBI NameSM(d19:1/PGE2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H81N2O9P
Net Charge0
Average Mass813.111
Monoisotopic Mass812.56797
SMILESCCCCCCCCCCCCCC/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/C44H81N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-41(48)40(36-55-56(52,53)54-34-33-46(3,4)5)45-44(51)30-26-22-21-24-28-38-39(43(50)35-42(38)49)32-31-37(47)27-23-9-7-2/h21,24-25,29,31-32,37-41,43,47-48,50H,6-20,22-23,26-28,30,33-36H2,1-5H3,(H-,45,51,52,53)/b24-21-,29-25+,32-31+/t37-,38+,39+,40-,41+,43+/m0/s1
InChIKeyNXYYVPQWFWCXPN-KNSPXEBZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d19:1/PGE2) (CHEBI:231076) 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]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
128426020ChemSpider
HMDB0290672HMDB