Structure Database (LMSD)
Common Name
8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-3''-acetylglucoside]
Systematic Name
Synonyms
3D model of 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-3''-acetylglucoside]
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)
AWJLZPJIKGCJCY-VWMIJLHQSA-N
InChi (Click to copy)
InChI=1S/C31H34O19/c1-10(33)44-9-20-22(39)25(42)26(43)30(49-20)50-29-28(45-11(2)34)24(41)19(8-32)48-31(29)47-18-7-16(38)21-15(37)6-17(46-27(21)23(18)40)12-3-4-13(35)14(36)5-12/h3-7,19-20,22,24-26,28-32,35-36,38-43H,8-9H2,1-2H3/t19-,20-,22-,24-,25-,26-,28+,29-,30+,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](OC(=O)C)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
5
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
590.97
Topological Polar Surface Area
305.94
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
19
logP
2.76
Molar Refractivity
166.91
Admin
Created at
-
Updated at
4th Jan 2022