Structure Database (LMSD)

Common Name
Isosinensetin
Systematic Name
5,7,8,3',4'-Pentamethoxyflavone
Synonyms
  • 6-Demethoxynobiletin
LM ID
LMPK12111403
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
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)
UYCWETIUOAGWIL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(OC)C(OC)=CC=3)=CC(=O)C=2C(OC)=C1

Other Databases

HMDB ID
HMDB0037599
CHEBI ID
175779
METABOLOMICS ID
FL3FFCNS0007
PubChem CID
632135
Cayman ID
36009

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 325.19
Topological Polar Surface Area 76.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.40
Molar Refractivity 100.79

Admin

Created at
-
Updated at
9th Jun 2022