Structure Database (LMSD)

Systematic Name
3,5,8,3'-Tetramethoxy-6,7:4',5'-bis(methylenedioxy)flavone
Synonyms
LM ID
LMPK12113373
Formula
C21H18O10
Exact Mass
Calculate m/z
430.09
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)
IFRKPKWNSUEXHO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O10/c1-23-10-5-9(6-11-15(10)28-7-27-11)14-18(25-3)13(22)12-16(24-2)20-21(30-8-29-20)19(26-4)17(12)31-14/h5-6H,7-8H2,1-4H3
SMILES (Click to copy)
C12OCOC1=C(OC)C1C(=O)C(OC)=C(C3C=C(OC)C4OCOC=4C=3)OC=1C=2OC

Other Databases

CHEBI ID
179455
METABOLOMICS ID
FL5FGGNS0017
PubChem CID
44260080

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 344.14
Topological Polar Surface Area 112.33
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 3.85
Molar Refractivity 106.48

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Updated at
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