Structure Database (LMSD)
Common Name
Myricetin 3-(4''-p-coumarylrobinobioside)-7-rhamnoside
Systematic Name
Synonyms
3D model of Myricetin 3-(4''-p-coumarylrobinobioside)-7-rhamnoside
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)
OJYIDSAXQMMRDK-SLMKPURMSA-N
InChi (Click to copy)
InChI=1S/C42H46O23/c1-14-27(48)31(52)34(55)40(59-14)58-13-24-38(64-25(47)8-5-16-3-6-18(43)7-4-16)33(54)36(57)42(63-24)65-39-30(51)26-20(44)11-19(61-41-35(56)32(53)28(49)15(2)60-41)12-23(26)62-37(39)17-9-21(45)29(50)22(46)10-17/h3-12,14-15,24,27-28,31-36,38,40-46,48-50,52-57H,13H2,1-2H3/b8-5+/t14-,15-,24+,27-,28-,31+,32+,33+,34+,35+,36+,38-,40+,41-,42-/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(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
7
Aromatic Rings
4
Rotatable Bonds
12
Van der Waals Molecular Volume
772.89
Topological Polar Surface Area
381.09
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
23
logP
3.97
Molar Refractivity
222.47
Admin
Created at
-
Updated at
11th Nov 2021