Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010033
Common Name2-Methoxyestrone
Systematic Name2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms-
Exact Mass
300.1725 (neutral)    Calculate m/z:
FormulaC19H24O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID440624
KEGG IDC05299
HMDB IDHMDB0000010
CHEBI ID1189
InChIKeyWHEUWNKSCXYKBU-QPWUGHHJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-1
4(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
SMILES[C@]12([H])CC[C@]3(C)C(CC[C@@]3([H])[C@]1([H])CCC1C=C(C(OC)=CC2=1)O)=O
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
292.73Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.83Molar
Refractivity
84.28