Structure Database (LMSD)

O O O O O O HO O O
Common Name
Gardenin A
Systematic Name
5-Hydroxy-3',4',5',6,7,8-hexamethoxyflavone
Synonyms
LM ID
LMPK12111493
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

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

String Representations

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

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FGGNS0007
PubChem CID
261859

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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Created at
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Updated at
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