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CHEBI:230429 - PA(22:2(13Z,16Z)/PGE1)

Default Structure
ChEBI IDCHEBI:230429
ChEBI NamePA(22:2(13Z,16Z)/PGE1)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H79O11P
Net Charge0
Average Mass827.090
Monoisotopic Mass826.53600
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C45H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(49)54-36-39(37-55-57(51,52)53)56-45(50)32-28-24-23-26-30-40-41(43(48)35-42(40)47)34-33-38(46)29-25-6-4-2/h9-10,12-13,33-34,38-41,43,46,48H,3-8,11,14-32,35-37H2,1-2H3,(H2,51,52,53)/b10-9-,13-12-,34-33+/t38-,39+,40+,41+,43+/m0/s1
InChIKeyZUGYWCDKGXQMJV-CVCAHMRBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PA(22:2(13Z,16Z)/PGE1) (CHEBI:230429) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Manual XrefsDatabases
128426946ChemSpider
HMDB0265850HMDB