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CHEBI:230951 - PG(PGE2/a-17:0)

ChEBI IDCHEBI:230951
ChEBI NamePG(PGE2/a-17:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H77O13P
Net Charge0
Average Mass833.050
Monoisotopic Mass832.51018
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C43H77O13P/c1-4-6-17-23-35(45)27-28-39-38(40(47)29-41(39)48)24-19-15-16-20-25-42(49)53-32-37(33-55-57(51,52)54-31-36(46)30-44)56-43(50)26-21-14-12-10-8-7-9-11-13-18-22-34(3)5-2/h15,19,27-28,34-39,41,44-46,48H,4-14,16-18,20-26,29-33H2,1-3H3,(H,51,52)/b19-15-,28-27+/t34?,35-,36-,37+,38+,39+,41+/m0/s1
InChIKeyXJYKUXSCVRHFIH-DHQBQYROSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(PGE2/a-17:0) (CHEBI:230951) 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] 14-methylhexadecanoate
Manual XrefsDatabases
128427797ChemSpider
HMDB0270763HMDB