LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3',4'-Dimethoxy-6,7-methylenedioxyisoflavone

Synonyms

LM ID

LMPK12050115

Formula

C₁₈H₁₄O₆

Exact Mass

Calculate m/z

326.07904

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Xanthocercis zambesiaca (#53932)

Magnoliopsida (#3398)

Isoflavones from Xanthocercis zambesiaca,
Phytochemistry, 1976

DOI: 10.1016/S0031-9422(00)84394-0

String Representations

InChiKey (Click to copy)

CDJXBUDOGYLTOL-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C18H14O6/c1-20-13-4-3-10(5-15(13)21-2)12-8-22-14-7-17-16(23-9-24-17)6-11(14)18(12)19/h3-8H,9H2,1-2H3

SMILES (Click to copy)

C12OCOC1=CC1C(=O)C(C3C=CC(OC)=C(OC)C=3)=COC=1C=2

Other Databases

CHEBI ID

196325

METABOLOMICS ID

FLIA2CNS0004

PubChem CID

21626043

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 87.25

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Created at

Updated at

18th Jul 2025