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CHEBI:230902 - PG(PGF2alpha/a-21:0)

ChEBI IDCHEBI:230902
ChEBI NamePG(PGF2alpha/a-21:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H87O13P
Net Charge0
Average Mass891.174
Monoisotopic Mass890.58843
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C47H87O13P/c1-4-6-21-27-39(49)31-32-43-42(44(51)33-45(43)52)28-23-19-20-24-29-46(53)57-36-41(37-59-61(55,56)58-35-40(50)34-48)60-47(54)30-25-18-16-14-12-10-8-7-9-11-13-15-17-22-26-38(3)5-2/h19,23,31-32,38-45,48-52H,4-18,20-22,24-30,33-37H2,1-3H3,(H,55,56)/b23-19+,32-31+/t38?,39-,40-,41+,42+,43+,44-,45+/m0/s1
InChIKeyAEQBXFMVSHFXIB-LUVXKCLOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(PGF2alpha/a-21:0) (CHEBI:230902) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate
Manual XrefsDatabases
HMDB0270872HMDB
128427821ChemSpider