Structure Database (LMSD)
Common Name
Catechin-3'-methyl ether
Systematic Name
Synonyms
3D model of Catechin-3'-methyl ether
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)
NJHJXXLBWQXMRO-XJKSGUPXSA-N
InChi (Click to copy)
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=C(OC)C=1)[C@@H]1[C@@H](O)CC2C(O)=CC(O)=CC=2O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
3
Aromatic Rings
2
Rotatable Bonds
2
Van der Waals Molecular Volume
263.38
Topological Polar Surface Area
101.45
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
2.14
Molar Refractivity
78.02
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Created at
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Updated at
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