Structure Database (LMSD)

Common Name
Sophoraflavone B
Systematic Name
Synonyms
LM ID
LMPK12110025
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GSZUGBAEBARHAW-YMQHIKHWSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/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/h1-8,17-23,25-27H,9H2/t17-,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

Other Databases

METABOLOMICS ID
FL3F1AGS0002
PubChem CID
5491513

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.96
Molar Refractivity 107.14

Admin

Created at
-
Updated at
28th Nov 2021