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CHEBI:230995 - SM(d20:1/20:4(6Z,8E,10E,14Z)-2OH(5S,12R))

ChEBI IDCHEBI:230995
ChEBI NameSM(d20:1/20:4(6Z,8E,10E,14Z)-2OH(5S,12R))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H83N2O8P
Net Charge0
Average Mass811.139
Monoisotopic Mass810.58870
SMILESCCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C45H83N2O8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-30-36-44(50)43(40-55-56(52,53)54-39-38-47(3,4)5)46-45(51)37-31-35-42(49)34-29-26-25-28-33-41(48)32-27-23-13-11-9-7-2/h23,25-30,33-34,36,41-44,48-50H,6-22,24,31-32,35,37-40H2,1-5H3,(H-,46,51,52,53)/b26-25+,27-23-,33-28+,34-29-,36-30+/t41-,42-,43-,44+/m0/s1
InChIKeyACGJAGSEXGTOCK-QSIYDWRGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d20:1/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) (CHEBI:230995) is a phosphosphingolipid (CHEBI:35786)
IUPAC Name 
[(E,2S,3R)-2-[[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]amino]-3-hydroxyicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
117210017ChemSpider
HMDB0290730HMDB