Structure Database (LMSD)
Common Name
Patuletin 7-[6''-(2-methylbutyryl)-glucoside]
Systematic Name
Synonyms
- Quercetagetin 6-methyl ether 7-[6''-(2-methylbutyryl)-glucoside]
3D model of Patuletin 7-[6''-(2-methylbutyryl)-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)
SFYSEZGEYNZKDD-LIPXJLAMSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-4-10(2)26(36)38-9-16-18(30)21(33)23(35)27(41-16)40-15-8-14-17(20(32)25(15)37-3)19(31)22(34)24(39-14)11-5-6-12(28)13(29)7-11/h5-8,10,16,18,21,23,27-30,32-35H,4,9H2,1-3H3/t10?,16-,18+,21-,23-,27-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H](COC(C(CC)C)=O)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
4
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
492.82
Topological Polar Surface Area
227.88
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
14
logP
3.68
Molar Refractivity
142.01
Admin
Created at
-
Updated at
21st Dec 2021