Structure Database (LMSD)
Common Name
Myricetin 7-(6''-galloylglucoside)
Systematic Name
Synonyms
3D model of Myricetin 7-(6''-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)
MZDFJFBTVPXCAQ-NHSGRUFFSA-N
InChi (Click to copy)
InChI=1S/C28H24O17/c29-11-5-10(6-16-18(11)22(37)24(39)26(44-16)8-1-12(30)19(34)13(31)2-8)43-28-25(40)23(38)21(36)17(45-28)7-42-27(41)9-3-14(32)20(35)15(33)4-9/h1-6,17,21,23,25,28-36,38-40H,7H2/t17-,21-,23+,25-,28-/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C4C=C(O)C(O)=C(O)C=4)O3)=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