CHEBI:230901 - PA(13:0/PGD1)

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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(13:0/PGD1)
ChEBI ID CHEBI:230901
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H65O11P
Net Charge 0
Average Mass 704.879
Monoisotopic Mass 704.42645
InChI InChI=1S/C36H65O11P/c1-3-5-7-8-9-10-11-12-13-18-22-35(40)45-27-30(28-46-48(42,43)44)47-36(41)23-19-15-14-17-21-31-32(34(39)26-33(31)38)25-24-29(37)20-16-6-4-2/h24-25,29-33,37-38H,3-23,26-28H2,1-2H3,(H2,42,43,44)/b25-24+/t29-,30+,31+,32+,33-/m0/s1
InChIKey SPJQNHXCAPTBFT-FEOQWCHYSA-N
SMILES P(OC[C@H](OC(=O)CCCCCC[C@@H]1[C@H](C(=O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCCC)(O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PA(13:0/PGD1) (CHEBI:230901) is a prostanoid (CHEBI:26347)
IUPAC Name
[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] tridecanoate
Manual Xrefs Databases
128426444 ChemSpider
HMDB0262944 HMDB
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