Structure Database (LMSD)
Common Name
Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside)
Systematic Name
Synonyms
3D model of Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside)
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)
DYZZIAIGKSRPMS-JYTSTOSVSA-N
InChi (Click to copy)
InChI=1S/C34H42O20/c1-11-20(38)24(42)27(45)32(49-11)48-10-18-22(40)26(44)31(54-33-28(46)25(43)21(39)17(9-35)51-33)34(52-18)53-30-23(41)19-15(37)7-13(36)8-16(19)50-29(30)12-3-5-14(47-2)6-4-12/h3-8,11,17-18,20-22,24-28,31-40,42-46H,9-10H2,1-2H3/t11-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,31+,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1C=C(OC)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](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
6
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
644.58
Topological Polar Surface Area
323.56
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
20
logP
2.50
Molar Refractivity
184.82
Admin
Created at
-
Updated at
25th Sep 2021