Structure Database (LMSD)
Common Name
Kaempferol 4'-methyl ether 3-neohesperidoside
Systematic Name
Synonyms
- Kaempferide 3-O-neohesperidoside
3D model of Kaempferol 4'-methyl ether 3-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)
BZRYTCVZZLOPIO-SNVRNOIASA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-10-18(32)21(35)23(37)27(39-10)43-26-22(36)19(33)16(9-29)41-28(26)42-25-20(34)17-14(31)7-12(30)8-15(17)40-24(25)11-3-5-13(38-2)6-4-11/h3-8,10,16,18-19,21-23,26-33,35-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,26+,27-,28-/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](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
509.19
Topological Polar Surface Area
242.34
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
2.96
Molar Refractivity
149.14
Admin
Created at
-
Updated at
26th Oct 2021