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CHEBI:230307 - PE(20:1(11Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14))

ChEBI IDCHEBI:230307
ChEBI NamePE(20:1(11Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H80NO9P
Net Charge0
Average Mass834.129
Monoisotopic Mass833.55707
SMILESCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C47H80NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-26-30-34-38-46(50)54-42-45(43-56-58(52,53)55-41-40-48)57-47(51)39-35-31-27-24-21-20-22-25-29-33-37-44(49)36-32-28-10-8-6-4-2/h6,8,14-15,20-21,25,27-29,31-33,37,44-45,49H,3-5,7,9-13,16-19,22-24,26,30,34-36,38-43,48H2,1-2H3,(H,52,53)/b8-6-,15-14-,21-20-,29-25-,31-27-,32-28-,37-33+/t44?,45-/m1/s1
InChIKeyXKCFCENBCWONGU-XSKWWSBJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PE(20:1(11Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)) (CHEBI:230307) is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine (CHEBI:64674)
IUPAC Name 
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
Manual XrefsDatabases
117218235ChemSpider
HMDB0262002HMDB