Structure Database (LMSD)
Systematic Name
16α-Hydroxyestrone 16-β-D-glucuronide
Synonyms
LM ID
LMST05010069
Formula
Exact Mass
Calculate m/z
462.188985
Sum Composition
Status
Active
3D model of
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)
JLYJQBHANCHTOW-OWYKRJLGSA-N
InChi (Click to copy)
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
SMILES (Click to copy)
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@@H]1C[C@@]2([H])[C@]3([H])CCC4C=C(O)C=CC=4[C@@]3([H])CC[C@]2(C)C1=O
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
416.97
Topological Polar Surface Area
155.82
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
9
logP
2.42
Molar Refractivity
115.38
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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Admin
Created at
31st Aug 2022
Updated at
31st Aug 2022