Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010031
Common Name6β-Hydroxyestradiol-17β
Systematic Nameestra-1,3,5(10)-triene-3,6β,17β-triol
Synonyms-
Exact Mass
288.1725 (neutral)    Calculate m/z:
FormulaC18H24O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID440168
KEGG IDC03935
CHEBI ID16784
SWISSLIPIDS IDSLM:000485706
InChIKeyQZZRQURPSRWTLG-UXCAXZQLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(1
8)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1
SMILES[C@@]12([H])C[C@H](C3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
278.07Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP3.39Molar
Refractivity
80.50