Structure Database (LMSD)
Common Name
Epicatechin 3-O-p-hydroxybenzoate
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Epicatechin 3-O-p-hydroxybenzoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HRNWMQFQEGGZKA-NHCUHLMSSA-N
InChi (Click to copy)
InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](OC(C3C=CC(O)=CC=3)=O)CC2=C(O)C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
350.94
Topological Polar Surface Area
138.75
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.40
Molar Refractivity
104.44
Admin
Created at
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Updated at
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