Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010028
Common Name4-hydroxyestradiol
Systematic Nameestra-1,3,5(10)-triene-2,4,17β-triol
Synonyms-
Exact Mass
288.1725 (neutral)    Calculate m/z:
FormulaC18H24O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
AbbrevST 18:3;O3
PubChem CID5282360
KEGG IDC14209
HMDB IDHMDB05896
CHEBI ID62845
SWISSLIPIDS IDSLM:000485708
CAYMAN ID31508
InChIKeyQOZFCKXEVSGWGS-ZHIYBZGJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
Click to highlight InChI
SMILES
C1=CC2[C@@]3([H])CC[C@]4(C)[C@@H](O)CC[C@@]4([H])[C@]3([H])CCC=2C(O)=C1O
Click to highlight SMILES
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
 logP3.60Molar
Refractivity
80.91