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CHEBI:231092 - PE(PGE1/22:2(13Z,16Z))

ChEBI IDCHEBI:231092
ChEBI NamePE(PGE1/22:2(13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H84NO11P
Net Charge0
Average Mass870.159
Monoisotopic Mass869.57820
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C47H84NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-47(53)59-41(39-58-60(54,55)57-36-35-48)38-56-46(52)31-27-24-23-26-30-42-43(45(51)37-44(42)50)34-33-40(49)29-25-6-4-2/h9-10,12-13,33-34,40-43,45,49,51H,3-8,11,14-32,35-39,48H2,1-2H3,(H,54,55)/b10-9-,13-12-,34-33+/t40-,41+,42+,43+,45+/m0/s1
InChIKeyHINTXBOIJPUHKX-QDVMAHSISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PE(PGE1/22:2(13Z,16Z)) (CHEBI:231092) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Manual XrefsDatabases
128424938ChemSpider
HMDB0284015HMDB