Structure Database (LMSD)
Common Name
16alpha-hydroxyestrone
Systematic Name
3,16α-dihydroxy-1,3,5(10)-estratrien-17-one
Synonyms
- 1.16a-Hydroxyestrone
LM ID
LMST02010041
Formula
Exact Mass
Calculate m/z
286.156895
Sum Composition
Status
Active
3D model of 16alpha-hydroxyestrone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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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String Representations
InChiKey (Click to copy)
WPOCIZJTELRQMF-QFXBJFAPSA-N
InChi (Click to copy)
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
SMILES (Click to copy)
C1(=CC2=C(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)[C@H](O)C3)CC2)O
Other Databases
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
275.43
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
3.07
Molar Refractivity
79.63
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Created at
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Updated at
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