Structure Database (LMSD)
Common Name
Isoglycyrol
Systematic Name
Synonyms
3D model of Isoglycyrol
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)
OJFZQSUOBVJAIP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-21(2)7-6-12-13(24-3)9-15-17(18(12)27-21)19-16(20(23)26-15)11-5-4-10(22)8-14(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3
SMILES (Click to copy)
C1(OC)C2CCC(C)(C)OC=2C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
5
Aromatic Rings
3
Rotatable Bonds
1
Van der Waals Molecular Volume
308.98
Topological Polar Surface Area
82.27
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
5.57
Molar Refractivity
99.86
Admin
Created at
-
Updated at
-