Structure Database (LMSD)
Systematic Name
3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone
Synonyms
LM ID
LMPK12120312
Formula
C18H17O5Br
Exact Mass
Calculate m/z
392.025936
Status
Curated
3D model of
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
PNMLJMWWFUWWKQ-RMKNXTFCSA-N
InChi (Click to copy)
InChI=1S/C18H17BrO5/c1-22-12-7-4-11(5-8-12)6-9-13(20)16-14(21)10-15(23-2)17(19)18(16)24-3/h4-10,21H,1-3H3/b9-6+
SMILES (Click to copy)
C1(OC)C=C(O)C(C(/C=C/C2C=CC(OC)=CC=2)=O)=C(OC)C=1Br
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
2
Aromatic Rings
2
Rotatable Bonds
6
Van der Waals Molecular Volume
315.55
Topological Polar Surface Area
64.99
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
4.08
Molar Refractivity
95.27
Admin
Created at
-
Updated at
8th Dec 2023