Structure Database (LMSD)
Common Name
Catechin 3-O-(1,6-dihydroxy-2-cyclohexene-1-carboxylate)
Systematic Name
(2R,3S)-3,5,7,3',4'-Pentahydroxyflavan 3-O-(1,6-dihydroxy-2-cyclohexene-1-carboxylate)
Synonyms
3D model of Catechin 3-O-(1,6-dihydroxy-2-cyclohexene-1-carboxylate)
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/
Salix sieboldiana
(#2878180)
Magnoliopsida
(#3398)
Acylated flavanols and procyanidins from Salix sieboldiana,
Phytochemistry, 1985
Phytochemistry, 1985
String Representations
InChiKey (Click to copy)
HJZDCSVJQHSHLC-SFHMGJLPSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c23-12-8-15(25)13-10-18(31-21(28)22(29)6-2-1-3-19(22)27)20(30-17(13)9-12)11-4-5-14(24)16(26)7-11/h2,4-9,18-20,23-27,29H,1,3,10H2/t18-,19?,20+,22?/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](OC(C3(O)C(O)CCC=C3)=O)CC2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
2
Rotatable Bonds
4
Van der Waals Molecular Volume
375.91
Topological Polar Surface Area
158.98
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
2.40
Molar Refractivity
107.36
Admin
Created at
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Updated at
18th May 2025