Structure Database (LMSD)
Common Name
Myricetin 3,4'-dimethyl ether 7-rhamnoside-3'-xyloside
Systematic Name
Synonyms
3D model of Myricetin 3,4'-dimethyl ether 7-rhamnoside-3'-xyloside
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)
BBQHMWSDDYSPHQ-YXRJQCCISA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)28(41-9)42-11-6-12(29)17-15(7-11)43-24(26(39-3)20(17)34)10-4-13(30)25(38-2)16(5-10)44-27-22(36)19(33)14(31)8-40-27/h4-7,9,14,18-19,21-23,27-33,35-37H,8H2,1-3H3/t9-,14+,18-,19-,21+,22+,23+,27-,28-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C(OC)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
517.98
Topological Polar Surface Area
251.57
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
2.67
Molar Refractivity
150.93
Admin
Created at
-
Updated at
1st Oct 2021