Structure Database (LMSD)

Common Name
Luteorin 7-(2''-sulfatoglucoside)
Systematic Name
Synonyms
  • Thalassiolin A
LM ID
LMPK12110722
Formula
C21H20O14S
Exact Mass
Calculate m/z
528.057382
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RADMEXUHLCJBEW-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O14S/c22-7-16-18(27)19(28)20(35-36(29,30)31)21(34-16)32-9-4-12(25)17-13(26)6-14(33-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-28H,7H2,(H,29,30,31)/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FACGSS003
PubChem CID
5493604

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 410.17
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.45
Molar Refractivity 120.79

Admin

Created at
-
Updated at
25th Dec 2021