Structure Database (LMSD)
Common Name
Apigenin 7-(6'''-acetylallosyl-(1->2)glucoside)
Systematic Name
Synonyms
3D model of Apigenin 7-(6'''-acetylallosyl-(1->2)glucoside)
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)
CFIGQZRNNIVKKQ-FBBDFSIJSA-N
InChi (Click to copy)
InChI=1S/C29H32O16/c1-11(31)40-10-20-23(36)24(37)26(39)28(44-20)45-27-25(38)22(35)19(9-30)43-29(27)41-14-6-15(33)21-16(34)8-17(42-18(21)7-14)12-2-4-13(32)5-3-12/h2-8,19-20,22-30,32-33,35-39H,9-10H2,1H3/t19-,20-,22-,23-,24-,25+,26-,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
532.64
Topological Polar Surface Area
259.41
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
2.78
Molar Refractivity
154.03
Admin
Created at
-
Updated at
22nd Dec 2021