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CHEBI:177654 - timobesone acetate

ChEBI IDCHEBI:177654
ChEBI Nametimobesone acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H31FO5S
Net Charge0
Average Mass450.572
Monoisotopic Mass450.18762
SMILES[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)SC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C24H31FO5S/c1-13-10-18-17-7-6-15-11-16(27)8-9-21(15,3)23(17,25)19(28)12-22(18,4)24(13,20(29)31-5)30-14(2)26/h8-9,11,13,17-19,28H,6-7,10,12H2,1-5H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
InChIKeyNWJQIUPQBDVVLW-QZIXMDIESA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
timobesone acetate (CHEBI:177654) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-luoro-11-hydroxy-10,13,16-trimethyl-17-methylsulanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
Manual XrefsDatabases
D06152KEGG DRUG
8270844ChemSpider
Registry NumbersSources
CAS:79578-14-6ChemIDplus