Structure Database (LMSD)
Common Name
Isorhamnetin 3-(4''-sulfatorutinoside)
Systematic Name
Synonyms
- Quercetin 3'-methyl ether 3-(4''-sulfatorutinoside)
3D model of Isorhamnetin 3-(4''-sulfatorutinoside)
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)
KTPSFBUPROOXCG-FXNPMAQJSA-N
InChi (Click to copy)
InChI=1S/C28H32O19S/c1-9-18(32)20(34)22(36)27(43-9)42-8-16-25(47-48(38,39)40)21(35)23(37)28(45-16)46-26-19(33)17-13(31)6-11(29)7-15(17)44-24(26)10-3-4-12(30)14(5-10)41-2/h3-7,9,16,18,20-23,25,27-32,34-37H,8H2,1-2H3,(H,38,39,40)/t9-,16+,18-,20+,21+,22+,23+,25+,27+,28-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
5
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
562.86
Topological Polar Surface Area
305.94
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
19
logP
3.74
Molar Refractivity
161.12
Admin
Created at
-
Updated at
25th Sep 2021