Structure Database (LMSD)
Common Name
Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside)
Systematic Name
Synonyms
3D model of Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside)
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)
SKGHMIPXASYQPA-JIVSAWBRSA-N
InChi (Click to copy)
InChI=1S/C30H30O12/c31-14-24-26(37)27(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2/b9-6+/t23-,24+,26+,27+,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O[C@H]3[C@H](OC(=O)/C=C/C4C=CC=CC=4)[C@H](O)[C@H](O)[C@@H](CO)O3)CC2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
509.50
Topological Polar Surface Area
199.74
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
12
logP
3.64
Molar Refractivity
148.17
Admin
Created at
-
Updated at
15th Oct 2021