Structure Database (LMSD)
Common Name
2-Methoxyestrone 3-glucuronide
Systematic Name
2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide
Synonyms
LM ID
LMST05010010
Formula
Exact Mass
Calculate m/z
476.204635
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 2-Methoxyestrone 3-glucuronide
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)
NZTHZDNDYACBSX-FJNWEKAQSA-N
InChi (Click to copy)
InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
SMILES (Click to copy)
[C@H]1(O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC1C(OC)=CC2=C(CC[C@@]3([H])[C@]4([H])CCC(=O)[C@]4(CC[C@@]32[H])C)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
434.27
Topological Polar Surface Area
144.82
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
2.82
Molar Refractivity
120.12
Admin
Created at
-
Updated at
23rd Nov 2021