Structure Database (LMSD)
Common Name
Kaempferol 3-(6'''-caffeylglucosyl)-(1->2)-galactoside
Systematic Name
Synonyms
3D model of Kaempferol 3-(6'''-caffeylglucosyl)-(1->2)-galactoside
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)
MHBUMWSSMYKOPF-NAJAXPCYSA-N
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-22-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)13-50-24(43)8-2-14-1-7-18(40)19(41)9-14)36(52-22)54-33-28(46)25-20(42)10-17(39)11-21(25)51-32(33)15-3-5-16(38)6-4-15/h1-11,22-23,26-27,29-31,34-42,44-45,47-49H,12-13H2/b8-2+/t22-,23-,26+,27-,29+,30+,31-,34-,35+,36+/m1/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)=C(O)C=5)=O)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
6
Aromatic Rings
4
Rotatable Bonds
11
Van der Waals Molecular Volume
646.29
Topological Polar Surface Area
320.10
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
19
logP
3.59
Molar Refractivity
188.83
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Created at
-
Updated at
5th Jan 2022