Structure Database (LMSD)

HO OH HO HO O OH HO OH O
Common Name
3'-C-Glucosylisoliquiritigenin
Systematic Name
Synonyms
LM ID
LMPK12120019
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)
MZVNOJAOJRNZHT-MROAHOSUSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-9-15-18(27)19(28)20(29)21(30-15)16-14(25)8-6-12(17(16)26)13(24)7-3-10-1-4-11(23)5-2-10/h1-8,15,18-23,25-29H,9H2/b7-3+/t15-,18-,19+,20-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC=C(C(=O)/C=C/C2C=CC(O)=CC=2)C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1ACS0001
PubChem CID
42607521

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 370.97
Topological Polar Surface Area 169.98
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 1.64
Molar Refractivity 106.50

Admin

Created at
-
Updated at
5th Oct 2021