Structure Database (LMSD)
Common Name
Gomphrenol 3-glucoside
Systematic Name
Synonyms
3D model of Gomphrenol 3-glucoside
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)
PEBSHTGUNSXVEZ-OOVDEOTFSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c23-6-12-14(25)17(28)18(29)22(33-12)34-21-16(27)13-10(5-11-20(15(13)26)31-7-30-11)32-19(21)8-1-3-9(24)4-2-8/h1-5,12,14,17-18,22-26,28-29H,6-7H2/t12-,14-,17+,18-,22+/m1/s1
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(C3C=CC(O)=CC=3)OC=1C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
379.02
Topological Polar Surface Area
194.72
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
2.40
Molar Refractivity
114.93
Admin
Created at
-
Updated at
27th Oct 2021