Structure Database (LMSD)
Common Name
Isorhamnetin 3-rutinoside-7-glucoside
Systematic Name
Synonyms
3D model of Isorhamnetin 3-rutinoside-7-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)
VLDJCNQOIAEWHD-OBQKRMBVSA-N
InChi (Click to copy)
InChI=1S/C34H42O21/c1-10-20(38)24(42)27(45)32(50-10)49-9-18-22(40)26(44)29(47)34(54-18)55-31-23(41)19-14(37)6-12(51-33-28(46)25(43)21(39)17(8-35)53-33)7-16(19)52-30(31)11-3-4-13(36)15(5-11)48-2/h3-7,10,17-18,20-22,24-29,32-40,42-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
6
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
653.37
Topological Polar Surface Area
343.79
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
21
logP
1.85
Molar Refractivity
186.58
Admin
Created at
-
Updated at
24th Sep 2021