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CHEBI:168977 - 6alpha,9alpha-Difluoroprednisolone-17-butyrate

ChEBI IDCHEBI:168977
ChEBI Name6alpha,9alpha-Difluoroprednisolone-17-butyrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32F2O6
Net Charge0
Average Mass466.521
Monoisotopic Mass466.21670
SMILES[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C25H32F2O6/c1-4-5-21(32)33-24(20(31)13-28)9-7-15-16-11-18(26)17-10-14(29)6-8-22(17,2)25(16,27)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,28,30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKeyBQEJAAIPKDQEPV-MXHGPKCJSA-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)
6alpha,9alpha-Difluoroprednisolone-17-butyrate (CHEBI:168977) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name 
[(6S,8S,9R,10S,11S,13S,14S,17R)-6,9-diluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
Manual XrefsDatabases
19973098ChemSpider
HMDB0060797HMDB
Registry NumbersSources
CAS:23640-96-2ChemIDplus