Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030086
Common Name11-deoxycortisol (W)
Systematic Name17,21-dihydroxypregn-4-ene-3,20-dione
Synonyms-
Exact Mass
346.2144 (neutral)    Calculate m/z:
FormulaC21H30O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID440707
KEGG IDC05488
HMDB IDHMDB0000015
CHEBI ID28324
SWISSLIPIDS IDSLM:000485328
InChIKeyWHBHBVVOGNECLV-OBQKJFGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(2
0,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
SMILES[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@](C(=O)CO)(O)CC[C@@]21[H])[H
]
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
349.66Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.38Molar
Refractivity
94.75