Structure Database (LMSD)
Common Name
17alpha-estradiol 3-glucosiduronic acid
Systematic Name
17α-hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms
- 17alpha-estradiol 3-glucuronide
- Estradiol-17alpha 3-D-glucuronoside
- estradiol-17alpha 3-D-glucuronoside
LM ID
LMST05010026
Formula
Exact Mass
Calculate m/z
448.20972
Sum Composition
Status
Active
3D model of 17alpha-estradiol 3-glucosiduronic acid
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
String Representations
InChiKey (Click to copy)
MUOHJTRCBBDUOW-FNUZHIFDSA-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)
C1C[C@@H](O)[C@@]2(C)CC[C@]3([H])C4C=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=4CC[C@@]3([H])[C@@]21[H]
Other Databases
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
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Created at
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Updated at
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