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CHEBI:231036 - PG(a-25:0/PGD2)

ChEBI IDCHEBI:231036
ChEBI NamePG(a-25:0/PGD2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H93O13P
Net Charge0
Average Mass945.266
Monoisotopic Mass944.63538
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C51H93O13P/c1-4-6-25-31-43(53)35-36-47-46(48(55)37-49(47)56)32-27-23-24-29-34-51(58)64-45(41-63-65(59,60)62-39-44(54)38-52)40-61-50(57)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-42(3)5-2/h23,27,35-36,42-48,52-55H,4-22,24-26,28-34,37-41H2,1-3H3,(H,59,60)/b27-23-,36-35+/t42?,43-,44-,45+,46+,47+,48-/m0/s1
InChIKeyLGYDVQLDNUXUBJ-MTONHRDCSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(a-25:0/PGD2) (CHEBI:231036) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
Manual XrefsDatabases
HMDB0270971HMDB
128427834ChemSpider