Structure Database (LMSD)
Common Name
Kaempferol 3-(6'''-(E)-p-coumaroylglucosyl)-(1->2)-glucoside-7-rhamnoside
Systematic Name
Synonyms
3D model of Kaempferol 3-(6'''-(E)-p-coumaroylglucosyl)-(1->2)-glucoside-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)
KLAVZGAWRTUTCM-SXNRRDOQSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-16-28(48)32(52)35(55)40(58-16)59-21-12-22(46)27-23(13-21)60-37(18-5-9-20(45)10-6-18)38(31(27)51)63-42-39(34(54)29(49)24(14-43)61-42)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32+,33-,34-,35+,36+,39+,40-,41-,42-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
7
Aromatic Rings
4
Rotatable Bonds
13
Van der Waals Molecular Volume
764.10
Topological Polar Surface Area
360.86
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
3.82
Molar Refractivity
221.04
Admin
Created at
-
Updated at
7th Jan 2022