Structure Database (LMSD)
Common Name
6,8-Dihydroxykaempferol 3,6,7,4'-tetramethyl ether 8-neohesperidoside
Systematic Name
Synonyms
3D model of 6,8-Dihydroxykaempferol 3,6,7,4'-tetramethyl ether 8-neohesperidoside
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)
LYTCPHPZCDOARH-DTHRHKDHSA-N
InChi (Click to copy)
InChI=1S/C31H38O17/c1-11-16(33)20(37)22(39)30(44-11)47-27-21(38)17(34)14(10-32)45-31(27)48-29-24-15(19(36)26(42-4)28(29)43-5)18(35)25(41-3)23(46-24)12-6-8-13(40-2)9-7-12/h6-9,11,14,16-17,20-22,27,30-34,36-39H,10H2,1-5H3/t11-,14+,16-,17+,20+,21-,22+,27+,30-,31-/m0/s1
SMILES (Click to copy)
C1(OC)=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
578.67
Topological Polar Surface Area
249.80
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
17
logP
3.28
Molar Refractivity
167.13
Admin
Created at
-
Updated at
26th Oct 2021