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CHEBI:185895 - PE(22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Default Structure
ChEBI IDCHEBI:185895
ChEBI NamePE(22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H84NO8P
Net Charge0
Average Mass846.184
Monoisotopic Mass845.59346
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)CCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C49H84NO8P/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/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-/t47-/m1/s1
InChIKeyDUYKPFAJHGJYBH-UUUAQNPYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
PE(22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (CHEBI:185895) 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] (Z)-docos-11-enoate
Manual XrefsDatabases
113375824ChemSpider
LMGP02011070LIPID MAPS