Structure Database (LMSD)
Systematic Name
Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside
Synonyms
3D model of
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)
UZRSWPNTHVIECF-YHDFJKEDSA-O
InChi (Click to copy)
InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)37(57)41(69-43-39(59)36(56)33(53)28(14-46)67-43)44(68-29)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(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](COC(/C=C/C4C=C(OC)C(O)=C(OC)C=4)=O)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
69
Rings
7
Aromatic Rings
4
Rotatable Bonds
16
Van der Waals Molecular Volume
826.39
Topological Polar Surface Area
400.87
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
25
logP
2.82
Molar Refractivity
235.74
Admin
Created at
-
Updated at
9th Dec 2021