Structure Database (LMSD)
Common Name
Hemsleyanoside
Systematic Name
Synonyms
- Isomollupentin 4''-O-rhamnoside
3D model of Hemsleyanoside
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)
GCKNVFKQNYXTNU-HGQADDBOSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c1-9-19(30)22(33)24(35)26(37-9)39-16-8-36-25(23(34)20(16)31)18-13(29)7-15-17(21(18)32)12(28)6-14(38-15)10-2-4-11(27)5-3-10/h2-7,9,16,19-20,22-27,29-35H,8H2,1H3/t9-,16-,19-,20-,22+,23+,24+,25-,26-/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)CO3)C(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
5
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
457.01
Topological Polar Surface Area
223.88
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
13
logP
3.06
Molar Refractivity
135.54
Admin
Created at
-
Updated at
28th Nov 2021