Structure Database (LMSD)
Common Name
2-hydroxyestradiol
Systematic Name
estra-1,3,5(10)-triene-2,3,17β-triol
Synonyms
LM ID
LMST02010027
Formula
Exact Mass
Calculate m/z
288.172545
Sum Composition
Status
Active
3D model of 2-hydroxyestradiol
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)
DILDHNKDVHLEQB-XSSYPUMDSA-N
InChi (Click to copy)
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
SMILES (Click to copy)
C1(O)=CC2[C@@]3([H])CC[C@]4(C)[C@@H](O)CC[C@@]4([H])[C@]3([H])CCC=2C=C1O
References
Other Databases
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
278.07
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
3.60
Molar Refractivity
80.91
Reactions
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Admin
Created at
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Updated at
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