Structure Database (LMSD)
Common Name
Myricetin 3-xylosyl-(1->3)-rhamnoside
Systematic Name
Synonyms
3D model of Myricetin 3-xylosyl-(1->3)-rhamnoside
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)
HIFWBCCVKYZSRC-ICNPWECQSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c1-7-16(32)23(41-25-20(36)18(34)13(31)6-38-25)21(37)26(39-7)42-24-19(35)15-10(28)4-9(27)5-14(15)40-22(24)8-2-11(29)17(33)12(30)3-8/h2-5,7,13,16,18,20-21,23,25-34,36-37H,6H2,1H3/t7-,13+,16-,18-,20+,21+,23+,25-,26-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
483.38
Topological Polar Surface Area
273.57
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
2.42
Molar Refractivity
141.06
Admin
Created at
-
Updated at
4th Oct 2021