Structure Database (LMSD)
Common Name
Afzelechin 7-O-beta-D-apiofuranoside
Systematic Name
(2R,3S)-3,5,7,4'-Tetrahydroxyflavan 7-O-β-D-apiofuranoside
Synonyms
3D model of Afzelechin 7-O-beta-D-apiofuranoside
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/
Polypodium glycyrrhiza
(#38390)
Polypodiopsida
(#241806)
Use of the selective inept NMR technique in the structure elucidation of (+)-afzelechin-7--β-D-apioside, a bitter principle of Polypodium glycyrrhiza,
Tetrahedron Letts, 1987
Tetrahedron Letts, 1987
String Representations
InChiKey (Click to copy)
BJBAEYMVZJJUEM-AXDKOMKPSA-N
InChi (Click to copy)
InChI=1S/C20H22O9/c21-8-20(26)9-27-19(18(20)25)28-12-5-14(23)13-7-15(24)17(29-16(13)6-12)10-1-3-11(22)4-2-10/h1-6,15,17-19,21-26H,7-9H2/t15-,17+,18-,19-,20+/m0/s1
SMILES (Click to copy)
C1(O[C@@H]2OC[C@@](CO)(O)[C@H]2O)C=C2O[C@H](C3C=CC(O)=CC=3)[C@@H](O)CC2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
2
Rotatable Bonds
4
Van der Waals Molecular Volume
346.59
Topological Polar Surface Area
153.21
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
1.67
Molar Refractivity
100.73
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Created at
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Updated at
18th May 2025