CHEBI:230910 - PG(PGE2/i-14:0)

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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 PG(PGE2/i-14:0)
ChEBI ID CHEBI:230910
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H71O13P
Net Charge 0
Average Mass 790.969
Monoisotopic Mass 790.46323
InChI InChI=1S/C40H71O13P/c1-4-5-14-20-32(42)24-25-36-35(37(44)26-38(36)45)21-16-12-13-17-22-39(46)50-29-34(30-52-54(48,49)51-28-33(43)27-41)53-40(47)23-18-11-9-7-6-8-10-15-19-31(2)3/h12,16,24-25,31-36,38,41-43,45H,4-11,13-15,17-23,26-30H2,1-3H3,(H,48,49)/b16-12-,25-24+/t32-,33-,34+,35+,36+,38+/m0/s1
InChIKey KVMNNFLABKLZSA-UOJICZIESA-N
SMILES P(OC[C@H](OC(=O)CCCCCCCCCCC(C)C)COC(=O)CCC/C=C\C[C@@H]1[C@H]([C@H](O)CC1=O)/C=C/[C@@H](O)CCCCC)(OC[C@@H](O)CO)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PG(PGE2/i-14:0) (CHEBI:230910) is a prostanoid (CHEBI:26347)
IUPAC Name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 12-methyltridecanoate
Manual Xrefs Databases
128427887 ChemSpider
HMDB0271282 HMDB
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