Structure Database (LMSD)
Common Name
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside
Systematic Name
Synonyms
3D model of Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside
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)
KNBPTHQAIKQFMM-VVTAXZOXSA-N
InChi (Click to copy)
InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)/t17-,18-,22-,23-,25+,26+,27-,28-,31-,32+,33?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(O)=O)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
5
Aromatic Rings
3
Rotatable Bonds
13
Van der Waals Molecular Volume
634.36
Topological Polar Surface Area
337.17
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
20
logP
2.02
Molar Refractivity
178.13
Admin
Created at
-
Updated at
5th Jan 2022