Structure Database (LMSD)

OH OH O O O OH O O
Common Name
Isothymonin
Systematic Name
5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone
Synonyms
LM ID
LMPK12111484
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
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)
CSDGLNFYKPCMSZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(OC)C=3)OC=1C(O)=C(OC)C(OC)=C2O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FGCNS0017
PubChem CID
11726019

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

Admin

Created at
-
Updated at
-