EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230996 - PE-NMe(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

ChEBI IDCHEBI:230996
ChEBI NamePE-NMe(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H84NO8P
Net Charge0
Average Mass834.173
Monoisotopic Mass833.59346
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC
InChIInChI=1S/C48H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-21,27,29,46,49H,4-6,8,10-11,16-17,22-26,28,30-45H2,1-3H3,(H,52,53)/b9-7-,14-12-,15-13-,20-18-,21-19-,29-27-
InChIKeyDAUBSLPTXBQTPV-ZHPBCBMUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PE-NMe(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) (CHEBI:230996) is a phosphatidylethanolamine (CHEBI:16038)
IUPAC Name 
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Manual XrefsDatabases
74850452ChemSpider
HMDB0113581HMDB