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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 6alpha,9alpha-Difluoroprednisolone-17-butyrate
ChEBI ID CHEBI:168977
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32F2O6
Net Charge 0
Average Mass 466.522
Monoisotopic Mass 466.21670
InChI InChI=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
InChIKey BQEJAAIPKDQEPV-MXHGPKCJSA-N
SMILES F[C@@]12[C@]([C@]3([C@@]([C@](OC(=O)CCC)(CC3)C(=O)CO)(C[C@@H]1O)C)[H])(C[C@H](F)C=4[C@]2(C)C=CC(=O)C4)[H]
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
19973098 ChemSpider
HMDB0060797 HMDB
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Registry Number Type Source
23640-96-2 CAS Registry Number ChemIDplus