Structure Database (LMSD)
Common Name
Isorhamnetin 3-(6''-(E)-sinapoylsophoroside)
Systematic Name
Synonyms
- Quercetin 3'-methyl ether 3-(6''-(E)-sinapoylsophoroside)
3D model of Isorhamnetin 3-(6''-(E)-sinapoylsophoroside)
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)
DOFVGYIVCBEEQK-BBKQDTKYSA-N
InChi (Click to copy)
InChI=1S/C39H42O21/c1-52-20-10-16(5-6-18(20)42)35-36(31(48)27-19(43)11-17(41)12-21(27)56-35)59-39-37(60-38-34(51)32(49)29(46)24(13-40)57-38)33(50)30(47)25(58-39)14-55-26(44)7-4-15-8-22(53-2)28(45)23(9-15)54-3/h4-12,24-25,29-30,32-34,37-43,45-47,49-51H,13-14H2,1-3H3/b7-4+/t24-,25-,29-,30-,32+,33+,34-,37-,38+,39+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=C(OC)C(O)=C(OC)C=3)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
6
Aromatic Rings
4
Rotatable Bonds
14
Van der Waals Molecular Volume
715.77
Topological Polar Surface Area
327.56
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
21
logP
3.91
Molar Refractivity
206.82
Admin
Created at
-
Updated at
10th Dec 2021