Structure Database (LMSD)
Common Name
17beta-Estradiol 3-(beta-D-glucuronide)
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol 3-D-glucuronide
Synonyms
LM ID
LMST05010007
Formula
Exact Mass
Calculate m/z
448.20972
Sum Composition
Status
Active
3D model of 17beta-Estradiol 3-(beta-D-glucuronide)
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)
MUOHJTRCBBDUOW-QXYWQCSFSA-N
InChi (Click to copy)
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
5
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
410.82
Topological Polar Surface Area
138.75
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
2.89
Molar Refractivity
115.08
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
-
Updated at
22nd Nov 2021