Structure Database (LMSD)

Systematic Name
3,5,3'-Trimethoxy-6,7:4',5'-bis(methylenedioxy)flavone
Synonyms
LM ID
LMPK12113042
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)
XOQCFHSJZRFZEQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O9/c1-22-11-4-9(5-12-17(11)27-7-25-12)16-20(24-3)15(21)14-10(29-16)6-13-18(19(14)23-2)28-8-26-13/h4-6H,7-8H2,1-3H3
SMILES (Click to copy)
C12OCOC1=C(OC)C1C(=O)C(OC)=C(C3C=C(OC)C4OCOC=4C=3)OC=1C=2

Other Databases

CHEBI ID
189764
METABOLOMICS ID
FL5FEGNS0018
PubChem CID
14704648

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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