Structure Database (LMSD)

Systematic Name
6,7-Dimethoxy-3',4'-methylenedioxyisoflavanone
Synonyms
LM ID
LMPK12050472
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Curated
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)
QPCUKMJMYZFGRX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-20-15-6-11-14(7-16(15)21-2)22-8-12(18(11)19)10-3-4-13-17(5-10)24-9-23-13/h3-7,12H,8-9H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OCC(C3=CC=C4OCOC4=C3)C(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FLIB2CNS0001
PubChem CID
13963929

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 282.98
Topological Polar Surface Area 69.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.08
Molar Refractivity 85.17

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Updated at
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