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
Main
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]
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
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Created at
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Updated at
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