Structure Database (LMSD)

O OH HO O O
Common Name
Puerarone
Systematic Name
7,2'-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',5']isoflavone
Synonyms
LM ID
LMPK12050080
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
FVHSNXLHIGTMBF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-20(2)6-5-11-7-14(16(22)9-17(11)25-20)15-10-24-18-8-12(21)3-4-13(18)19(15)23/h3-10,21-22H,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=C(O)C=C4OC(C)(C)C=CC4=C3)=COC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIA1LNP0007
PubChem CID
11244593

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 292.61
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.24
Molar Refractivity 95.61

Admin

Created at
-
Updated at
-