Structure Database (LMSD)
Common Name
Rubrobrassicin
Systematic Name
3-[[2-O-(β-D-Glucopyranosyl)-α-D-glucopyranosyl]oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
Synonyms
- Pelargonidin-3-sophoroside-5-glucoside
3D model of Rubrobrassicin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
XPMFXZDODDEKIK-FEFFISETSA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
628.60
Topological Polar Surface Area
335.88
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
20
logP
1.12
Molar Refractivity
179.96
Admin
Created at
-
Updated at
2nd May 2025