Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010041
Common Name16α-hydroxyestrone
Systematic Name3,16α-dihydroxy-1,3,5(10)-estratrien-17-one
Synonyms1.16a-Hydroxyestrone
Exact Mass
286.1569 (neutral)    Calculate m/z:
FormulaC18H22O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID115116
KEGG IDC05300
HMDB IDHMDB0000335
SWISSLIPIDS IDSLM:000485703
CAYMAN ID15208
InChIKeyWPOCIZJTELRQMF-QFXBJFAPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(1
8)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
SMILESC1(=CC2=C(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)[C@H](O)C3)CC2)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
275.43Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.07Molar
Refractivity
79.63