Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030087
Common Name11-deoxycorticosterone (W)
Systematic Name21-hydroxypregn-4-ene-3,20-dione
Synonyms-
Exact Mass
330.2195 (neutral)    Calculate m/z:
FormulaC21H30O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID6166
KEGG IDC03205
HMDB IDHMDB0000016
CHEBI ID16973
SWISSLIPIDS IDSLM:000485330
CAYMAN ID22916
InChIKeyZESRJSPZRDMNHY-YFWFAHHUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)
10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
SMILES[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H])[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
340.87Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.98Molar
Refractivity
92.78