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CHEBI:231104 - 17-Estradiol cyclooctyl acetate

ChEBI IDCHEBI:231104
ChEBI Name17-Estradiol cyclooctyl acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O3
Net Charge0
Average Mass424.625
Monoisotopic Mass424.29775
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CC1CCCCCCC1
InChIInChI=1S/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3/t23-,24-,25+,26+,28+/m1/s1
InChIKeyCZCGBAHDFURTGU-VMBLQBCYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
17-Estradiol cyclooctyl acetate (CHEBI:231104) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylacetate
Manual XrefsDatabases
60433ChemSpider