Structure Database (LMSD)

Systematic Name
5,6,7,8-Tetramethoxy-3',4'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050444
Formula
C20H18O8
Exact Mass
Calculate m/z
386.10017
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)
HWBCSFORKNCICS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O8/c1-22-16-14-15(21)11(10-5-6-12-13(7-10)28-9-27-12)8-26-17(14)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C(OC)=C1OC

Other Databases

CHEBI ID
85126
METABOLOMICS ID
FLIAGCNS0001
PubChem CID
44257375

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 321.62
Topological Polar Surface Area 89.73
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 4.12
Molar Refractivity 100.36

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Updated at
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