EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:171028 - PE-NMe(18:2(9Z,12Z)/18:1(9Z))

ChEBI IDCHEBI:171028
ChEBI NamePE-NMe(18:2(9Z,12Z)/18:1(9Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H78NO8P
Net Charge0
Average Mass756.059
Monoisotopic Mass755.54651
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,40,43H,4-11,13,15-17,22-39H2,1-3H3,(H,46,47)/b14-12-,20-18-,21-19-
InChIKeyGNRGWYPXCXQBOD-ATEMJZPOSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
HeLa cell (BTO:0000567) MetaboLights (MTBLS78)
NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
HeLa cell;NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78)
Mus musculus (ncbitaxon:10090) Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
PE-NMe(18:2(9Z,12Z)/18:1(9Z)) (CHEBI:171028) is a phosphatidylethanolamine (CHEBI:16038)
IUPAC Name 
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
Manual XrefsDatabases
HMDB0113171HMDB
74850044ChemSpider