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CHEBI:230976 - PG(i-22:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

ChEBI IDCHEBI:230976
ChEBI NamePG(i-22:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H87O11P
Net Charge0
Average Mass895.209
Monoisotopic Mass894.59860
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C50H87O11P/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37-46(52)39-40-50(55)61-48(44-60-62(56,57)59-42-47(53)41-51)43-58-49(54)38-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36-45(2)3/h5-6,8-9,11-12,19,22,28,31,34,37,45-48,51-53H,4,7,10,13-18,20-21,23-27,29-30,32-33,35-36,38-44H2,1-3H3,(H,56,57)/b6-5-,9-8-,12-11-,22-19-,31-28-,37-34-/t46?,47-,48+/m0/s1
InChIKeyKEBUEFKBPYJKOT-SOKFDHAOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Biological Roles:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
PG(i-22:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (CHEBI:230976) is a phosphatidylglycerol (CHEBI:17517)
IUPAC Name 
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
Manual XrefsDatabases
117226479ChemSpider
HMDB0272163HMDB