Structure Database (LMSD)
Common Name
Neoisoschaftoside
Systematic Name
Synonyms
3D model of Neoisoschaftoside
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)
OVMFOVNOXASTPA-LQYCTPBQSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
465.80
Topological Polar Surface Area
255.11
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
14
logP
1.72
Molar Refractivity
137.02
Admin
Created at
-
Updated at
9th Jan 2022