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CHEBI:230898 - PE(20:1(11Z)/20:3(8Z,11Z,14Z)-2OH(5,6))

ChEBI IDCHEBI:230898
ChEBI NamePE(20:1(11Z)/20:3(8Z,11Z,14Z)-2OH(5,6))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H82NO10P
Net Charge0
Average Mass828.122
Monoisotopic Mass827.56763
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-44(49)53-39-41(40-55-57(51,52)54-38-37-46)56-45(50)36-32-34-43(48)42(47)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,22,24,28,30,41-43,47-48H,3-11,13,15-16,19-21,23,25-27,29,31-40,46H2,1-2H3,(H,51,52)/b14-12-,18-17-,24-22-,30-28-/t41-,42?,43?/m1/s1
InChIKeyLBHFEBAVTGMBKW-RXKSVDCJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PE(20:1(11Z)/20:3(8Z,11Z,14Z)-2OH(5,6)) (CHEBI:230898) 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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
Manual XrefsDatabases
HMDB0261964HMDB
117218199ChemSpider