Structure Database (LMSD)

Systematic Name
5-Hydroxy-3,6,7,8,3'4'-hexamethoxyflavone
Synonyms
LM ID
LMPK12113343
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
JDVPHCLYMGBZLE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(OC)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

HMDB ID
HMDB0030161
METABOLOMICS ID
FL5FGCNS0017
PubChem CID
136417

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

Admin

Created at
-
Updated at
-