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CHEBI:231156 - PC(6 keto-PGF1alpha/DiMe(13,5))

ChEBI IDCHEBI:231156
ChEBI NamePC(6 keto-PGF1alpha/DiMe(13,5))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H92NO13P
Net Charge0
Average Mass970.276
Monoisotopic Mass969.63063
SMILESCCCCCc1oc(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC(=O)C[C@@H]2[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O)COP(=O)([O-])OCC[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C52H92NO13P/c1-8-10-20-26-42(54)32-33-45-46(48(57)37-47(45)56)36-43(55)27-24-25-30-51(58)62-38-44(39-64-67(60,61)63-35-34-53(5,6)7)65-52(59)31-23-19-17-15-13-12-14-16-18-22-29-50-41(4)40(3)49(66-50)28-21-11-9-2/h32-33,42,44-48,54,56-57H,8-31,34-39H2,1-7H3/b33-32+/t42-,44+,45+,46+,47+,48-/m0/s1
InChIKeyYFSGJKRMYCNVOL-GTWZVXMJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PC(6 keto-PGF1alpha/DiMe(13,5)) (CHEBI:231156) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[13-(3,4-dimethyl-5-pentyluran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
HMDB0289142HMDB
128425827ChemSpider