Structure Database (LMSD)
Common Name
Sexangularetin 3-neohesperidoside
Systematic Name
Synonyms
- 8-Methoxykaempferol 3-O-beta-D-(2''-O-alpha-L-rhamnopyranosyl)glucopyranoside
3D model of Sexangularetin 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)
RNVUYGCIXHSVLD-MBYZLIDOSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-16(33)19(36)21(38)27(40-9)44-26-20(37)17(34)14(8-29)41-28(26)43-25-18(35)15-12(31)7-13(32)23(39-2)24(15)42-22(25)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-21,26-34,36-38H,8H2,1-2H3/t9-,14+,16-,17+,19+,20-,21+,26+,27-,28-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(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](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
517.98
Topological Polar Surface Area
262.57
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
16
logP
2.66
Molar Refractivity
150.80
Admin
Created at
-
Updated at
26th Oct 2021