Structure Database (LMSD)

OH O OH OH OH O HO O O
Common Name
Liquiritin
Systematic Name
Synonyms
LM ID
LMPK12140021
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
DEMKZLAVQYISIA-UZQFATADSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)CC(=O)C=2C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycyrrhiza uralensis (#74613)
Magnoliopsida (#3398)
Flavonoid glycosides of the roots of Glycyrrhiza uralensis,
Phytochemistry, 1985

Other Databases

METABOLOMICS ID
FL2F1AGS0001
PubChem CID
11972398

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 361.25
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.99
Molar Refractivity 104.31

Admin

Created at
-
Updated at
9th Jun 2021