2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4-Oxo-4H-Chromen-3-Yl 6-O-(Carboxyacetyl)-2-O-(6-Deoxy-β-D-Gulopyranosyl)-β-D-Allopyranoside

Molecule SVG Image

Properties Simple | Detailed

Formula C30H12O19
IUPAC Name 3-[[(2r,3s,4r,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Molecular Mass 676.405 g·mol−1
Heat of Formation -823.6 ± 16.7 kJ·mol−1
Dipole Moment 5.62 ± 1.08 D
Volume 596.26 Å 3
Surface Area 456.82 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -2.75 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(2r,3s,4r,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-keto-propionic acid
  • 3-[[(2r,3s,4r,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]methoxy]-3-oxo-propanoic acid
  • 3-[[(2r,3s,4r,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
  • 3-[[(2r,3s,4r,5r,6s)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-chromenyl]oxy]-3,4-dihydroxy-5-[[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methoxy]-3-oxopropanoic acid
InChIKey NTHFGJOIFSTXSI-YXTFILGZSA-N
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