Structure Database (LMSD)

O O OH OH HO O O
Common Name
Quercetin 3,3'-dimethyl ether
Systematic Name
5,7,4'-Trihydroxy-3,3'-dimethoxyflavone
Synonyms
LM ID
LMPK12112752
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
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)
FMEHGPQTMOPUGM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
146138
METABOLOMICS ID
FL5FDDNS0001
PubChem CID
5316900

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

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Updated at
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