Structure Database (LMSD)
Common Name
Myricetin 3-(4''-galloylrhamnoside)
Systematic Name
Synonyms
3D model of Myricetin 3-(4''-galloylrhamnoside)
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)
SOXQRBCUPOQXQV-RNYWIUGYSA-N
InChi (Click to copy)
InChI=1S/C28H24O16/c1-8-24(43-27(40)10-4-15(33)20(36)16(34)5-10)22(38)23(39)28(41-8)44-26-21(37)18-12(30)6-11(29)7-17(18)42-25(26)9-2-13(31)19(35)14(32)3-9/h2-8,22-24,28-36,38-39H,1H3/t8-,22-,23+,24-,28-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
4
Rotatable Bonds
6
Van der Waals Molecular Volume
496.52
Topological Polar Surface Area
279.34
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
3.51
Molar Refractivity
146.53
Admin
Created at
-
Updated at
3rd Jan 2022