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
Formula
Exact Mass
Calculate m/z
272.17763
Sum Composition
Status
Active
3D model of Beta-estradiol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
SST0064
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
GuidePharm 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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Updated at
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