Structure Database (LMSD)
Common Name
Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside)
Systematic Name
Synonyms
3D model of Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
DFZHDDNFAQXALN-DFJAHCHSSA-N
InChi (Click to copy)
InChI=1S/C40H38O16/c1-51-32-14-21(4-10-27(32)44)6-13-35(48)56-39-37(50)36(49)33(19-52-34(47)12-5-20-2-8-23(41)9-3-20)55-40(39)54-31-17-24(42)16-30-25(31)18-29(46)38(53-30)22-7-11-26(43)28(45)15-22/h2-17,29,33,36-46,49-50H,18-19H2,1H3/b12-5+,13-6+/t29-,33+,36+,37-,38+,39+,40+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC2=C(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=C(OC)C=3)=O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
6
Aromatic Rings
4
Rotatable Bonds
13
Van der Waals Molecular Volume
681.20
Topological Polar Surface Area
255.50
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
4.97
Molar Refractivity
197.50
Admin
Created at
-
Updated at
15th Oct 2021