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CHEBI:230989 - SM(d20:1/PGE1)

ChEBI IDCHEBI:230989
ChEBI NameSM(d20:1/PGE1)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H85N2O9P
Net Charge0
Average Mass829.154
Monoisotopic Mass828.59927
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C45H85N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-42(49)41(37-56-57(53,54)55-35-34-47(3,4)5)46-45(52)31-27-23-22-25-29-39-40(44(51)36-43(39)50)33-32-38(48)28-24-9-7-2/h26,30,32-33,38-42,44,48-49,51H,6-25,27-29,31,34-37H2,1-5H3,(H-,46,52,53,54)/b30-26+,33-32+/t38-,39+,40+,41-,42+,44+/m0/s1
InChIKeySZLZZGDLSPMFMC-DAFKVSPRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d20:1/PGE1) (CHEBI:230989) is a phosphosphingolipid (CHEBI:35786)
IUPAC Name 
[(E,2S,3R)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
HMDB0290758HMDB
128426035ChemSpider