Structure Database (LMSD)

Common Name
Melisimplexin
Systematic Name
3,5,6,7-Tetramethoxy-3',4'-methylenedioxyflavone
Synonyms
LM ID
LMPK12113024
Formula
C20H18O8
Exact Mass
Calculate m/z
386.10017
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ATKXYPOHHYVHEQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O8/c1-22-14-8-13-15(19(24-3)18(14)23-2)16(21)20(25-4)17(28-13)10-5-6-11-12(7-10)27-9-26-11/h5-8H,9H2,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FL5FECNS0043
PubChem CID
386322

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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