Structure Database (LMSD)

Systematic Name
3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone
Synonyms
LM ID
LMPK12112975
Formula
C21H16O8
Exact Mass
Calculate m/z
396.08452
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)
AVRDKCAQWAUXJA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H16O8/c1-23-19-14-15(22)20(24-2)16(10-4-5-12-13(8-10)28-9-27-12)29-17(14)11-6-7-26-18(11)21(19)25-3/h4-8H,9H2,1-3H3
SMILES (Click to copy)
C12OC=CC=1C1OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=1C(OC)=C2OC

Other Databases

CHEBI ID
187004
METABOLOMICS ID
FL5FECNF0001
PubChem CID
44259864

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 313.02
Topological Polar Surface Area 93.64
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 4.86
Molar Refractivity 103.58

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Updated at
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