Structure Database (LMSD)

Common Name
Quercetagetin 3,4'-dimethyl ether
Systematic Name
5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone
Synonyms
LM ID
LMPK12112993
Formula
C17H14O8
Exact Mass
Calculate m/z
346.06887
Status
Active
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)
LIIZTGPIKLYGNT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1O

Other Databases

HMDB ID
HMDB0130266
METABOLOMICS ID
FL5FECNS0012
PubChem CID
5320823

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 282.08
Topological Polar Surface Area 129.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.20
Molar Refractivity 87.79

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Updated at
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