Structure Database (LMSD)

Common Name
Myricetin hexamethyl ether
Systematic Name
3,5,7,3',4',5'-Hexamethoxyflavone
Synonyms
LM ID
LMPK12112795
Formula
C21H22O8
Exact Mass
Calculate m/z
402.13147
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)
CMRBCUQYNLDSKE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O8/c1-23-12-9-13(24-2)17-14(10-12)29-19(21(28-6)18(17)22)11-7-15(25-3)20(27-5)16(8-11)26-4/h7-10H,1-6H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL5FDKNS0005
PubChem CID
634113

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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