Structure Database (LMSD)

Common Name
Ombuin
Systematic Name
3,5,3'-Trihydroxy-7,4'-dimethoxyflavone
Synonyms
  • 4',7-Dimethylquercetin
LM ID
LMPK12112652
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
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)
BWORNNDZQGOKBY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

Wikipedia
Ombuin
CHEBI ID
67493
METABOLOMICS ID
FL5FCENS0001
PubChem CID
5320287
Cayman ID
40217

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

Admin

Created at
-
Updated at
-