Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010032
Common Name2-Hydroxyestrone
Systematic Name2,3-dihydroxy-estra-1,3,5(10)-trien-17-one
Synonyms-
Exact Mass
286.1569 (neutral)    Calculate m/z:
FormulaC18H22O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID440623
KEGG IDC05298
HMDB IDHMDB0000343
CHEBI ID1156
SWISSLIPIDS IDSLM:000485704
InChIKeySWINWPBPEKHUOD-JPVZDGGYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(1
0)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
SMILES[C@]12([H])CC[C@]3(C)C(CC[C@@]3([H])[C@]1([H])CCC1C=C(C(O)=CC2=1)O)=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
 logP3.52Molar
Refractivity
79.40