EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:191362 - PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

ChEBI IDCHEBI:191362
ChEBI NamePE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H78NO8P
Net Charge0
Average Mass840.136
Monoisotopic Mass839.54651
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,36,38,47H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t47-/m1/s1
InChIKeyAKHBLRYFRJWEOC-JUIVBTPUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) hTERT-RPE1 cell (BTO:0004790) MetaboLights (MTBLS682)
ChEBI Ontology
Outgoing Relation(s)
PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (CHEBI:191362) is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine (CHEBI:64674)
IUPAC Name 
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Manual XrefsDatabases
HMDB0009605HMDB
24769049ChemSpider
LMGP01030016LIPID MAPS