Met001107: 6alpha-METHYLPREDNISOLONE ACETATE

  Metabolite Information

Name
6alpha-METHYLPREDNISOLONE ACETATE
IUPAC Name
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular Formula
C24H32O6
Molecular Weight
416.5
Exact Mass
416.2198887
SMILES
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O
InChIKey
PLBHSZGDDKCEHR-LFYFAGGJSA-N
InChI
InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
Other Databases Link
PubChem:5877

  Structure

  2D Structure
  3D Structure

  Classification 

(data sourced from ClassyFire)

Kingdom: Organic compounds
    Superclass: Lipids and lipid-like molecules
        Class: Steroids and steroid derivatives
            Subclass: Pregnane steroids

  Crops containing this metabolite

watermelon

  Metabolite Spectrum Accession Label

WAT00019p