Structure Database (LMSD)

Systematic Name
7,8-Dimethoxy-3',4'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050146
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
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)
CWWOTSCQLMYLDQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-20-14-6-4-11-16(19)12(8-22-17(11)18(14)21-2)10-3-5-13-15(7-10)24-9-23-13/h3-8H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)C=CC2C(=O)C(C3=CC4OCOC=4C=C3)=COC=2C=1OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
196328
METABOLOMICS ID
FLIA3CNS0007
PubChem CID
14018712

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 269.44
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.11
Molar Refractivity 87.26

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Updated at
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