Structure Database (LMSD)

Common Name
Beta-estradiol
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol
Synonyms
  • Beta-estradiol
  • 17beta-Estradiol
  • 17b-Oestradiol
  • 3,17b-Dihydroxyestra-1,3,5(10)-triene
LM ID
LMST02010001
Status
Active
Exact Mass
Calculate m/z
272.17763
Formula
Abbrev



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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VOXZDWNPVJITMN-ZBRFXRBCSA-N
InChi (Click to copy)
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
SMILES (Click to copy)
C1=CC2[C@@]3([H])CC[C@]4(C)[C@@H](O)CC[C@@]4([H])[C@]3([H])CCC=2C=C1O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 269.28
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.90
Molar Refractivity 79.24

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Created at
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Updated at
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