Structure Database (LMSD)

O O O HO
Common Name
Licoagrochalcone B
Systematic Name
6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone
Synonyms
LM ID
LMPK12120430
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
BOJUBZPEDAAMPG-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC3OC(C)(C)C=CC=3C=2OC)=CC=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

HMDB ID
HMDB0035501
CHEBI ID
172559
METABOLOMICS ID
FL1CRTNP0003
PubChem CID
5318989

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 324.38
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.77
Molar Refractivity 98.72

Admin

Created at
-
Updated at
-