Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030090
Common NameCortisone (W)
Systematic Name17α,21-dihydroxypregn-4-ene-3,11,20-trione
Synonyms-
Exact Mass
360.1937 (neutral)    Calculate m/z:
FormulaC21H28O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID222786
KEGG IDC00762
HMDB IDHMDB0002802
CHEBI ID16962
SWISSLIPIDS IDSLM:000485357
InChIKeyMFYSYFVPBJMHGN-ZPOLXVRWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,
2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21
-/m0/s1
SMILES[C@@]12([H])CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@]1([H])[C@@]3(C)CCC(=O)C=C3CC[C@
@]21[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
355.81Topological Polar
Surface Area
91.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.56Molar
Refractivity
95.14