Structure Database (LMSD)
Common Name
Myricetin 3-(6''-p-coumaroylglucoside)
Systematic Name
Synonyms
3D model of Myricetin 3-(6''-p-coumaroylglucoside)
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)
YXYCRKXYUVVKEF-OKHFLWQVSA-N
InChi (Click to copy)
InChI=1S/C30H26O15/c31-14-4-1-12(2-5-14)3-6-21(36)42-11-20-24(38)26(40)27(41)30(44-20)45-29-25(39)22-16(33)9-15(32)10-19(22)43-28(29)13-7-17(34)23(37)18(35)8-13/h1-10,20,24,26-27,30-35,37-38,40-41H,11H2/b6-3+/t20-,24-,26+,27-,30+/m1/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](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
4
Rotatable Bonds
8
Van der Waals Molecular Volume
519.69
Topological Polar Surface Area
259.11
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
15
logP
3.75
Molar Refractivity
154.81
Admin
Created at
-
Updated at
3rd Jan 2022