Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030100
Common NameTetrahydrocorticosterone
Systematic Name3α,11β,21-5α-trihydroxy-pregnane-20-one
Synonyms-
Exact Mass
350.2457 (neutral)    Calculate m/z:
FormulaC21H34O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID65553
KEGG IDC05476
HMDB IDHMDB00268
InChIKeyRHQQHZQUAMFINJ-DTDWNVJFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)1
0-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,
21+/m1/s1
SMILES[C@]12([H])[C@@H](O)C[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC[C@]1([H])C[C@@H](CC
[C@]21C)O)C(=O)CO
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
354.94Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP3.40Molar
Refractivity
96.22