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CHEBI:231153 - PE(DiMe(13,5)/PGF1alpha)

ChEBI IDCHEBI:231153
ChEBI NamePE(DiMe(13,5)/PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H88NO12P
Net Charge0
Average Mass914.212
Monoisotopic Mass913.60441
SMILESCCCCCc1oc(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O)c(C)c1C
InChIInChI=1S/C49H88NO12P/c1-5-7-19-25-40(51)31-32-43-42(44(52)35-45(43)53)26-21-17-18-24-30-49(55)61-41(37-60-63(56,57)59-34-33-50)36-58-48(54)29-23-16-14-12-10-9-11-13-15-22-28-47-39(4)38(3)46(62-47)27-20-8-6-2/h31-32,40-45,51-53H,5-30,33-37,50H2,1-4H3,(H,56,57)/b32-31+/t40-,41+,42+,43+,44-,45+/m0/s1
InChIKeyDDPNJZXIPWKESQ-OUAXKQNVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PE(DiMe(13,5)/PGF1alpha) (CHEBI:231153) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]propyl] 13-(3,4-dimethyl-5-pentyluran-2-yl)tridecanoate
Manual XrefsDatabases
HMDB0284954HMDB
128425103ChemSpider