Structure Database (LMSD)

Systematic Name
3,5,8-Trimethoxy-6,7:3',4'-bis(methylenedioxy)flavone
Synonyms
LM ID
LMPK12113351
Formula
C20H16O9
Exact Mass
Calculate m/z
400.079435
Status
Active
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)
QIQROODGFFUJKS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O9/c1-22-15-12-13(21)17(23-2)14(9-4-5-10-11(6-9)26-7-25-10)29-16(12)18(24-3)20-19(15)27-8-28-20/h4-6H,7-8H2,1-3H3
SMILES (Click to copy)
C12OCOC1=C(OC)C1C(=O)C(OC)=C(C3C=CC4OCOC=4C=3)OC=1C=2OC

Other Databases

METABOLOMICS ID
FL5FGCNS0025
PubChem CID
13942548

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 318.05
Topological Polar Surface Area 103.10
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 3.84
Molar Refractivity 99.93

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Updated at
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