Structure Database (LMSD)
Common Name
Ranupenin 3-galactoside
Systematic Name
Synonyms
3D model of Ranupenin 3-galactoside
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)
XHJUTGOKRFRRGS-UFJVGALSSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-11-5-10(26)13-16(29)21(35-22-18(31)17(30)14(27)12(6-23)33-22)19(34-20(13)15(11)28)7-2-3-8(24)9(25)4-7/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3/t12-,14+,17+,18-,22+/m1/s1
SMILES (Click to copy)
C1(OC)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
400.17
Topological Polar Surface Area
221.81
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
13
logP
2.09
Molar Refractivity
118.68
Admin
Created at
-
Updated at
26th Oct 2021