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CHEBI:230993 - PG(a-21:0/PGJ2)

ChEBI IDCHEBI:230993
ChEBI NamePG(a-21:0/PGJ2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H83O12P
Net Charge0
Average Mass871.143
Monoisotopic Mass870.56221
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C47H83O12P/c1-4-6-21-28-41(49)32-33-44-40(31-34-45(44)51)27-23-19-20-25-30-47(53)59-43(38-58-60(54,55)57-36-42(50)35-48)37-56-46(52)29-24-18-16-14-12-10-8-7-9-11-13-15-17-22-26-39(3)5-2/h19,23,31-34,39-44,48-50H,4-18,20-22,24-30,35-38H2,1-3H3,(H,54,55)/b23-19-,33-32+/t39?,40-,41-,42-,43+,44+/m0/s1
InChIKeyRTLBXXMIUPDUMX-IVSCDTFESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(a-21:0/PGJ2) (CHEBI:230993) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 18-methylicosanoate
Manual XrefsDatabases
128427822ChemSpider
HMDB0270873HMDB