Structure Database (LMSD)

Common Name
Gossypetin hexamethyl ether
Systematic Name
3,5,7,8,3',4'-Hexamethoxyflavone
Synonyms
  • 2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one
LM ID
LMPK12113255
Formula
C21H22O8
Exact Mass
Calculate m/z
402.13147
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)
XBZIUXVIWRAJKB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(OC)C(OC)=CC=3)=C(OC)C(=O)C=2C(OC)=C1

Other Databases

HMDB ID
HMDB0037755
CHEBI ID
175984
METABOLOMICS ID
FL5FFCNS0025
PubChem CID
146093

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 351.28
Topological Polar Surface Area 85.59
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 4.41
Molar Refractivity 107.34

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Updated at
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