Structure Database (LMSD)
Common Name
Kaempferol 3- [ 6'''-p-coumarylglucosyl- (1->2) -rhamnoside ]
Systematic Name
Synonyms
3D model of Kaempferol 3- [ 6'''-p-coumarylglucosyl- (1->2) -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)
KAJMZANRKFVVKV-RGXKZFLBSA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
4
Rotatable Bonds
10
Van der Waals Molecular Volume
628.71
Topological Polar Surface Area
279.64
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
17
logP
4.63
Molar Refractivity
185.26
Admin
Created at
-
Updated at
7th Jan 2022