Structure Database (LMSD)
Common Name
Tagetiin
Systematic Name
Synonyms
3D model of Tagetiin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
YUANNBKEZDNSIV-CZTZGLBASA-N
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
382.87
Topological Polar Surface Area
232.81
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
13
logP
1.78
Molar Refractivity
113.80
Admin
Created at
-
Updated at
21st Dec 2021