Structure Database (LMSD)

Common Name
Myricetin 3,7,4'-trimethyl ether
Systematic Name
5,3',5'-Trihydroxy-3,7,4'-trimethoxyflavone
Synonyms
LM ID
LMPK12112790
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
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)
XWQRPAOBLCGIRQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-9-6-10(19)14-13(7-9)26-16(18(25-3)15(14)22)8-4-11(20)17(24-2)12(21)5-8/h4-7,19-21H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDJNS0002
PubChem CID
5491412

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

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Updated at
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