Structure Database (LMSD)
Common Name
Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Kaempferol 3-(2''-caffeylglucoside)-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)
ZFDYOOWTGQKEHM-BPKPFBPYSA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(49-14)50-18-11-21(41)25-22(12-18)51-32(16-4-6-17(38)7-5-16)33(28(25)45)54-36-34(30(47)27(44)23(13-37)52-36)53-24(42)9-3-15-2-8-19(39)20(40)10-15/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-3+/t14-,23+,26-,27+,29+,30-,31+,34+,35-,36-/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=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(/C=C/C4C=C(O)C(O)=CC=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
6
Aromatic Rings
4
Rotatable Bonds
10
Van der Waals Molecular Volume
637.50
Topological Polar Surface Area
299.87
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
3.98
Molar Refractivity
187.02
Admin
Created at
-
Updated at
6th Jan 2022