Structure Database (LMSD)

Common Name
Quercetin 3,3',4'-trimethyl ether
Systematic Name
5,7-Dihydroxy-3,3',4'-trimethoxyflavone
Synonyms
  • 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one
LM ID
LMPK12112768
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
TWMBFWDMMIGYEO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDFNS0001
PubChem CID
5383438

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

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Updated at
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