Structure Database (LMSD)
Common Name
Isorhamnetin 3-(4''-p-coumarylrobinobioside)-7-rhamnoside
Systematic Name
Synonyms
3D model of Isorhamnetin 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)
URDWHWREEGRHBS-GYUAZQALSA-N
InChi (Click to copy)
InChI=1S/C43H48O22/c1-16-29(48)32(51)35(54)41(59-16)58-15-26-39(64-27(47)11-6-18-4-8-20(44)9-5-18)34(53)37(56)43(63-26)65-40-31(50)28-23(46)13-21(61-42-36(55)33(52)30(49)17(2)60-42)14-25(28)62-38(40)19-7-10-22(45)24(12-19)57-3/h4-14,16-17,26,29-30,32-37,39,41-46,48-49,51-56H,15H2,1-3H3/b11-6+/t16-,17-,26+,29-,30-,32+,33+,34+,35+,36+,37+,39-,41+,42-,43-/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(OC)C(O)=CC=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
13
Van der Waals Molecular Volume
781.40
Topological Polar Surface Area
349.86
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
22
logP
4.57
Molar Refractivity
225.69
Admin
Created at
-
Updated at
11th Nov 2021