Structure Database (LMSD)

Common Name
Irisolidone
Systematic Name
5,7-Dihydroxy-6,4'-dimethoxyisoflavone
Synonyms
  • 4'-O-Methyltectorigenin
LM ID
LMPK12050384
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
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)
VOOFPOMXNLNEOF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3=CC=C(OC)C=C3)C(=O)C=2C(O)=C1OC

References

Taxonomy Information

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

Other Databases

KEGG ID
C10471
HMDB ID
HMDB0132852
CHEBI ID
5972
METABOLOMICS ID
FLIAEANS0002
PubChem CID
5281781

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

Admin

Created at
-
Updated at
-