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CHEBI:230445 - SM(d18:1/PGJ2)

Default Structure
ChEBI IDCHEBI:230445
ChEBI NameSM(d18:1/PGJ2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H77N2O8P
Net Charge0
Average Mass781.069
Monoisotopic Mass780.54175
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=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C43H77N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-42(48)40(36-53-54(50,51)52-35-34-45(3,4)5)44-43(49)29-25-21-20-23-26-37-30-33-41(47)39(37)32-31-38(46)27-22-9-7-2/h20,23-24,28,30-33,37-40,42,46,48H,6-19,21-22,25-27,29,34-36H2,1-5H3,(H-,44,49,50,51)/b23-20-,28-24+,32-31+/t37-,38-,39+,40-,42+/m0/s1
InChIKeyRIMGOGCCKZJQKB-YGOXJHJBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
SM(d18:1/PGJ2) (CHEBI:230445) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
128425997ChemSpider
HMDB0290520HMDB