Structure Database (LMSD)
Systematic Name
Cyanidin 3-(6''-caffeylglucoside)
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)
RTVUMLBJQCCROY-SHPGVJHPSA-O
InChi (Click to copy)
InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24-,26-,27+,28-,30-/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](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)=CC=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
4
Rotatable Bonds
8
Van der Waals Molecular Volume
512.22
Topological Polar Surface Area
240.20
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
3.77
Molar Refractivity
152.84
Admin
Created at
-
Updated at
9th Dec 2021