Structure Database (LMSD)

Common Name
Irigenin
Systematic Name
5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050417
Status
Active
Exact Mass
Calculate m/z
360.08452
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

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

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Updated at
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