Thalassiolin A

Molecule SVG Image

Properties Simple | Detailed

Formula C21H20O14S
IUPAC Name 4-[7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]benzene-3,5,6-triide-1,2-diolate
Molecular Mass 528.440 g·mol−1
Heat of Formation -2222.7 ± 16.7 kJ·mol−1
Dipole Moment 8.94 ± 1.08 D
Volume 533.09 Å 3
Surface Area 452.87 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy 1.83 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2-o-sulfo-.beta.-d-glucopyranosyl)oxy]-
  • [(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-keto-chromen-7-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] hydrogen sulfate
  • [(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
  • [(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
  • [(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
  • [(2s,3r,4s,5s,6r)-2-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-chromenyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl] hydrogen sulfate
InChIKey RADMEXUHLCJBEW-QNDFHXLGSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O