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CHEBI:230311 - PC(DiMe(13,5)/PGE1)

ChEBI IDCHEBI:230311
ChEBI NamePC(DiMe(13,5)/PGE1)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H92NO12P
Net Charge0
Average Mass954.277
Monoisotopic Mass953.63571
SMILESCCCCCc1oc(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC[C@H]2C(=O)C[C@@H](O)[C@@H]2/C=C/[C@@H](O)CCCCC)c(C)c1C
InChIInChI=1S/C52H92NO12P/c1-8-10-22-28-43(54)34-35-46-45(47(55)38-48(46)56)29-24-20-21-27-33-52(58)64-44(40-63-66(59,60)62-37-36-53(5,6)7)39-61-51(57)32-26-19-17-15-13-12-14-16-18-25-31-50-42(4)41(3)49(65-50)30-23-11-9-2/h34-35,43-46,48,54,56H,8-33,36-40H2,1-7H3/b35-34+/t43-,44+,45+,46+,48+/m0/s1
InChIKeyVKISVDARLUIETJ-FEWZBXIASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PC(DiMe(13,5)/PGE1) (CHEBI:230311) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-3-[13-(3,4-dimethyl-5-pentyluran-2-yl)tridecanoyloxy]-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
HMDB0289205HMDB
128425834ChemSpider