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CHEBI:230202 - PE(22:2(13Z,16Z)/PGF1alpha)

ChEBI IDCHEBI:230202
ChEBI NamePE(22:2(13Z,16Z)/PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H86NO11P
Net Charge0
Average Mass872.175
Monoisotopic Mass871.59385
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C47H86NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-46(52)56-38-41(39-58-60(54,55)57-36-35-48)59-47(53)32-28-24-23-26-30-42-43(45(51)37-44(42)50)34-33-40(49)29-25-6-4-2/h9-10,12-13,33-34,40-45,49-51H,3-8,11,14-32,35-39,48H2,1-2H3,(H,54,55)/b10-9-,13-12-,34-33+/t40-,41+,42+,43+,44-,45+/m0/s1
InChIKeyRTOVBUNUJJRZQD-GEPLJNKCSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PE(22:2(13Z,16Z)/PGF1alpha) (CHEBI:230202) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]propyl] (13Z,16Z)-docosa-13,16-dienoate
Manual XrefsDatabases
128424941ChemSpider
HMDB0284018HMDB