Structure Database (LMSD)

Common Name
7,4'-Di-O-methyltectorigenin
Systematic Name
5-Hydroxy-6,7,4'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050391
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WPAFRCVVAONVFD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-13-8-14(22-2)18(23-3)17(20)15(13)16(12)19/h4-9,20H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FLIAEANS0009
PubChem CID
10830108

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

Admin

Created at
-
Updated at
-