Structure Database (LMSD)

O O O OH HO OH O O
Common Name
Irigenin
Systematic Name
5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050417
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
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)
TUGWPJJTQNLKCL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=C(OC)C(OC)=C(O)C=3)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

Wikipedia
Irigenin
KEGG ID
C17957
CHEBI ID
81409
METABOLOMICS ID
FLIAEGNS0001
PubChem CID
5464170
Cayman ID
34676

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

Admin

Created at
-
Updated at
9th Jun 2022