Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:36:24 UTC
Update Date2022-08-31 06:43:46 UTC
Metabolite IDMMDBc0018403
Metabolite Identification
Common NameBromosphaerone
DescriptionBromosphaerone belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Bromosphaerone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC20H30Br2O3
Average Mass478.265
Monoisotopic Mass476.056171
IUPAC Name(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-5,8a-dimethyl-1-(propan-2-yl)-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one
Traditional Name(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-1-isopropyl-5,8a-dimethyl-1,4a,4b,6,7,8,9,10-octahydrophenanthren-4-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)C[C@]([H])(Br)[C@@]2(C)CC[C@]3(CBr)[C@@]([H])(C=CC(=O)[C@@]3([H])[C@]2([H])[C@]1(C)O)C(C)C
InChI Identifier
InChI=1S/C20H30Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-12,14-17,24-25H,7-10H2,1-4H3/t12-,14-,15-,16-,17-,18+,19+,20-/m0/s1
InChI KeyJGVFMEFXYFJJSK-KTPFSLFISA-N