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CHEBI:230841 - PG(a-21:0/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))

Default Structure
ChEBI IDCHEBI:230841
ChEBI NamePG(a-21:0/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H85O12P
Net Charge0
Average Mass873.159
Monoisotopic Mass872.57786
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C47H85O12P/c1-4-6-7-8-9-10-11-17-20-23-26-29-33-44(50)45(51)34-31-36-47(53)59-43(40-58-60(54,55)57-38-42(49)37-48)39-56-46(52)35-30-27-24-21-18-15-13-12-14-16-19-22-25-28-32-41(3)5-2/h6-7,9-10,17,20,26,29,41-45,48-51H,4-5,8,11-16,18-19,21-25,27-28,30-40H2,1-3H3,(H,54,55)/b7-6-,10-9-,20-17-,29-26-/t41?,42-,43+,44+,45+/m0/s1
InChIKeyCKDRAANYNCFASK-GARPAZSGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(a-21:0/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) (CHEBI:230841) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate
Manual XrefsDatabases
117225465ChemSpider
HMDB0270915HMDB