Structure Database (LMSD)
Common Name
Licopyranocoumarin
Systematic Name
Synonyms
3D model of Licopyranocoumarin
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)
MOBCUWLJOZHPQL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(CO)CCC1=C(OC)C1C=C(C3C(O)=CC(O)=CC=3)C(=O)OC=1C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
3
Rotatable Bonds
3
Van der Waals Molecular Volume
330.13
Topological Polar Surface Area
111.43
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
4.43
Molar Refractivity
103.35
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