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CHEBI:168868 - 15-keto Fluprostenol isopropyl ester

ChEBI IDCHEBI:168868
ChEBI Name15-keto Fluprostenol isopropyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H33F3O6
Net Charge0
Average Mass498.538
Monoisotopic Mass498.22292
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H33F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,21-24,31-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t21-,22-,23+,24-/m1/s1
InChIKeyKSDDYCRRTVADFZ-OHDKTVHDSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
15-keto Fluprostenol isopropyl ester (CHEBI:168868) is a prostanoid (CHEBI:26347)
IUPAC Name 
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(triluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
Manual XrefsDatabases
8382572ChemSpider
Registry NumbersSources
CAS:404830-45-1ChemIDplus