CHEBI:230645 - PA(21:0/PGJ2)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name PA(21:0/PGJ2)
ChEBI ID CHEBI:230645
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H77O10P
Net Charge 0
Average Mass 797.064
Monoisotopic Mass 796.52544
InChI InChI=1S/C44H77O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(47)52-36-40(37-53-55(49,50)51)54-44(48)31-27-23-22-25-28-38-32-35-42(46)41(38)34-33-39(45)29-24-6-4-2/h22,25,32-35,38-41,45H,3-21,23-24,26-31,36-37H2,1-2H3,(H2,49,50,51)/b25-22-,34-33+/t38-,39-,40+,41+/m0/s1
InChIKey DKKUPQZABVCPQX-UFQMQDKOSA-N
SMILES P(OC[C@H](OC(=O)CCC/C=C\C[C@@H]1[C@H](C(=O)C=C1)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PA(21:0/PGJ2) (CHEBI:230645) is a prostanoid (CHEBI:26347)
IUPAC Name
[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate
Manual Xrefs Databases
128426888 ChemSpider
HMDB0265479 HMDB
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