Structure Database (LMSD)
Common Name
Mikanin 3-galactoside
Systematic Name
Synonyms
3D model of Mikanin 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)
BRNFEHVTCPLRQY-MUTRJVMUSA-N
InChi (Click to copy)
InChI=1S/C24H26O12/c1-31-11-6-4-10(5-7-11)21-23(36-24-20(30)19(29)16(26)14(9-25)35-24)18(28)15-12(34-21)8-13(32-2)22(33-3)17(15)27/h4-8,14,16,19-20,24-27,29-30H,9H2,1-3H3/t14-,16+,19+,20-,24+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=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)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
425.98
Topological Polar Surface Area
179.58
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
12
logP
2.99
Molar Refractivity
126.79
Admin
Created at
-
Updated at
27th Oct 2021