Structure Database (LMSD)
Common Name
2-Methoxyestradiol-17beta 3-sulfate
Systematic Name
2-Methoxy-estra-1,3,5(10)-triene-3,17β-diol 3-sulfate
Synonyms
LM ID
LMST05020007
Formula
Exact Mass
Calculate m/z
382.145012
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 2-Methoxyestradiol-17beta 3-sulfate
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)
HKVMUVAMCRTTDB-SSTWWWIQSA-N
InChi (Click to copy)
InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3C=C(C(OS(=O)(=O)O)=CC=3CC[C@@]21[H])OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
340.25
Topological Polar Surface Area
93.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.63
Molar Refractivity
96.21
Admin
Created at
-
Updated at
17th Sep 2024