Structure Database (LMSD)
Common Name
Gentiocyanin A
Systematic Name
Cyanidin 3-glucoside-5-(6-caffeoylglucoside)
Synonyms
3D model of Gentiocyanin A
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)
DBWNTBWELCRVQD-AQAMAIGXSA-O
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/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](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](COC(/C=C/C3C=C(O)C(O)=CC=3)=O)O2)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
6
Aromatic Rings
4
Rotatable Bonds
11
Van der Waals Molecular Volume
647.61
Topological Polar Surface Area
321.42
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
19
logP
2.96
Molar Refractivity
188.62
Admin
Created at
-
Updated at
13th Dec 2021