Structure Database (LMSD)

Common Name
Derrustone
Systematic Name
5,7-Dimethoxy-3',4'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050360
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
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)
IMPPSJRGMZYGJW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C(OC)=C1

Other Databases

CHEBI ID
114196
METABOLOMICS ID
FLIADCNS0001
PubChem CID
629853

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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