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CHEBI:230966 - PA(22:1(13Z)/PGF1alpha)

ChEBI IDCHEBI:230966
ChEBI NamePA(22:1(13Z)/PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H83O11P
Net Charge0
Average Mass831.122
Monoisotopic Mass830.56730
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C45H83O11P/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/h12-13,33-34,38-43,46-48H,3-11,14-32,35-37H2,1-2H3,(H2,51,52,53)/b13-12-,34-33+/t38-,39+,40+,41+,42-,43+/m0/s1
InChIKeyJLGSGMKKZZCYNR-MSDPNXDUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PA(22:1(13Z)/PGF1alpha) (CHEBI:230966) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-docos-13-enoate
Manual XrefsDatabases
HMDB0265750HMDB
128426932ChemSpider