Structure Database (LMSD)

O OH HO OH O OH OH HO O
Common Name
Isoliquiritin
Systematic Name
Synonyms
LM ID
LMPK12120021
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]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
YNWXJFQOCHMPCK-LXGDFETPSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

KEGG ID
C16978
CHEBI ID
80839
METABOLOMICS ID
FL1C1AGS0002
PubChem CID
5318591
Cayman ID
30270

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 370.97
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 1.89
Molar Refractivity 107.02

Admin

Created at
-
Updated at
-