Structure Database (LMSD)
Common Name
Myricetin 3-(2'',3'',4''-triacetylxyloside)
Systematic Name
Synonyms
3D model of Myricetin 3-(2'',3'',4''-triacetylxyloside)
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)
GKPQKEFGTHNHKX-TVTYIHBSSA-N
InChi (Click to copy)
InChI=1S/C26H24O15/c1-9(27)37-18-8-36-26(25(39-11(3)29)23(18)38-10(2)28)41-24-21(35)19-14(31)6-13(30)7-17(19)40-22(24)12-4-15(32)20(34)16(33)5-12/h4-7,18,23,25-26,30-34H,8H2,1-3H3/t18-,23+,25-,26+/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)CO2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
4
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
479.03
Topological Polar Surface Area
230.79
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
15
logP
3.85
Molar Refractivity
135.92
Admin
Created at
-
Updated at
12th Apr 2022