Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02020104
Common NameEpietiocholanolone
Systematic Name-
Synonyms-
Exact Mass
290.2246 (neutral)    Calculate m/z:
FormulaC19H30O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC19 steroids (androgens) and derivatives [ST0202]
AbbrevST 19:1;O2
PubChem CID247732
HMDB IDHMDB0000546
CHEBI ID89524
InChIKeyQGXBDMJGAMFCBF-XRJZGPCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1
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SMILES
[C@@]12([H])CC[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
302.76Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.25Molar
Refractivity
83.25