Structure Database (LMSD)
Systematic Name
7,3'-Dihydroxy-5,4'-dimethoxy-6-formyl-4-phenylcoumarin
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
FCLXJEVYUOSEMG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-23-14-4-3-9(5-13(14)21)10-6-16(22)25-15-7-12(20)11(8-19)18(24-2)17(10)15/h3-8,20-21H,1-2H3
SMILES (Click to copy)
C1(O)C(C=O)=C(OC)C2C(C3C=C(O)C(OC)=CC=3)=CC(=O)OC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
287.95
Topological Polar Surface Area
106.20
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
3.60
Molar Refractivity
89.85
Admin
Created at
-
Updated at
-