Structure Database (LMSD)
Common Name
Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)
Systematic Name
Synonyms
3D model of Catechin 3-O-(1-hydroxy-6-oxo-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/
String Representations
InChiKey (Click to copy)
GDLNMYMKZGPSKH-RUYIAYPLSA-N
InChi (Click to copy)
InChI=1S/C22H20O9/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/h2,4-9,18,20,23-26,29H,1,3,10H2/t18-,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
373.27
Topological Polar Surface Area
155.82
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
9
logP
2.32
Molar Refractivity
105.85
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Updated at
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