Structure Database (LMSD)
Common Name
Spinacetin 3-glucoside
Systematic Name
Synonyms
3D model of Spinacetin 3-glucoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
MPUCOEGUJZQKTC-XCSGUALTSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15-,18+,19-,23+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
417.47
Topological Polar Surface Area
210.81
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
2.39
Molar Refractivity
123.57
Admin
Created at
-
Updated at
27th Oct 2021