Structure Database (LMSD)
Common Name
Kaempferol 3-(2''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside)
Systematic Name
Synonyms
3D model of Kaempferol 3-(2''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside)
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)
YXXQUJGFZPLXJV-TXPPTBEJSA-N
InChi (Click to copy)
InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6-/t29-,33-,35+,38-,39+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(=O)/C=C\C4C=CC(O)=CC=4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
6
Aromatic Rings
5
Rotatable Bonds
12
Van der Waals Molecular Volume
638.93
Topological Polar Surface Area
244.95
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
6.31
Molar Refractivity
192.50
Admin
Created at
-
Updated at
7th Jan 2022