Structure Database (LMSD)
Common Name
Isoswertisin 2''-O-rhamnoside
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Isoswertisin 2''-O-rhamnoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
HFUYHHROXLKXRR-WBXLRLGPSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=CC(OC)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
500.40
Topological Polar Surface Area
233.11
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
14
logP
3.01
Molar Refractivity
146.95
Admin
Created at
-
Updated at
7th Oct 2021