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


Classification

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

METABOLOMICS ID
PubChem CID

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