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

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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(22:2(13Z,16Z)/PGE1)
ChEBI ID CHEBI:230429
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H79O11P
Net Charge 0
Average Mass 827.090
Monoisotopic Mass 826.53600
InChI InChI=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
InChIKey ZUGYWCDKGXQMJV-CVCAHMRBSA-N
SMILES P(OC[C@H](OC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)CC1=O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
128426946 ChemSpider
HMDB0265850 HMDB
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