Structure Database (LMSD)

Common Name
Luteoloside
Systematic Name
2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one
Synonyms
  • luteolin 7-O-beta-D-glucoside
  • Cynaroside
LM ID
LMPK12113403
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
PEFNSGRTCBGNAN-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C2=C(O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Juncaceae (#14101)
Magnoliopsida (#3398)
Flavonoid imported from http://metabolomics.jp/

Other Databases

Wikipedia
Cynaroside
KEGG ID
C03951
CHEBI ID
27994
PubChem CID
5280637

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 110.47

Admin

Created at
7th Jun 2021
Updated at
23rd Dec 2021