Structure Database (LMSD)

Systematic Name
5-Hydroxy-3,6,7,2',4',5'-hexamethoxyflavone
Synonyms
LM ID
LMPK12113065
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
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)
JCDWUNUFICKNAT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c1-24-11-8-13(26-3)12(25-2)7-10(11)19-21(29-6)18(23)16-14(30-19)9-15(27-4)20(28-5)17(16)22/h7-9,22H,1-6H3
SMILES (Click to copy)
C12C(=O)C(OC)=C(C3C=C(OC)C(OC)=CC=3OC)OC=1C=C(OC)C(OC)=C2O

Other Databases

CHEBI ID
166622
METABOLOMICS ID
FL5FELNS0018
PubChem CID
44259901

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 360.07
Topological Polar Surface Area 105.82
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 4.12
Molar Refractivity 109.00

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Updated at
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