Structure Database (LMSD)
Common Name
Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside]
Systematic Name
Synonyms
- Chamaemeloside
3D model of Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)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)
WWGLAVUKYJELNJ-KJTOLNCNSA-N
InChi (Click to copy)
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19-,23-,24+,25-,26-,27?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(CC(O)=O)(C)O)=O)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
4
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
490.18
Topological Polar Surface Area
235.72
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
14
logP
3.12
Molar Refractivity
140.68
Admin
Created at
-
Updated at
22nd Dec 2021