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CHEBI:231067 - SM(d20:1/6 keto-PGF1alpha)

ChEBI IDCHEBI:231067
ChEBI NameSM(d20:1/6 keto-PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H85N2O10P
Net Charge0
Average Mass845.153
Monoisotopic Mass844.59418
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C45H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-28-42(50)41(36-57-58(54,55)56-33-32-47(3,4)5)46-45(53)29-25-24-27-38(49)34-40-39(43(51)35-44(40)52)31-30-37(48)26-22-9-7-2/h23,28,30-31,37,39-44,48,50-52H,6-22,24-27,29,32-36H2,1-5H3,(H-,46,53,54,55)/b28-23+,31-30+/t37-,39+,40+,41-,42+,43+,44-/m0/s1
InChIKeyLJIRSBJKJBVKPF-FXJHGXDZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d20:1/6 keto-PGF1alpha) (CHEBI:231067) is a phosphosphingolipid (CHEBI:35786)
IUPAC Name 
[(E,2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
128426031ChemSpider
HMDB0290726HMDB