Structure Database (LMSD)
Common Name
Myricetin 3-(2''-galloylglucoside)
Systematic Name
Synonyms
3D model of Myricetin 3-(2''-galloylglucoside)
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)
QYLKPOARSREGIU-FFVLWRMUSA-N
InChi (Click to copy)
InChI=1S/C28H24O17/c29-7-17-21(38)23(40)26(44-27(41)9-3-14(34)20(37)15(35)4-9)28(43-17)45-25-22(39)18-11(31)5-10(30)6-16(18)42-24(25)8-1-12(32)19(36)13(33)2-8/h1-6,17,21,23,26,28-38,40H,7H2/t17-,21-,23+,26-,28+/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
4
Rotatable Bonds
7
Van der Waals Molecular Volume
505.31
Topological Polar Surface Area
299.57
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
17
logP
2.76
Molar Refractivity
148.43
Admin
Created at
-
Updated at
3rd Jan 2022