Theograndin Ii

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Properties Simple | Detailed

Formula C21H18O16S
IUPAC Name (2s,3r,4s,5r,6r)-6-[2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4,5,7-trioxo-chromene-2,6,8-triid-8-yl]oxy-3,5-dihydroxy-4-sulfooxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 558.423 g·mol−1
Heat of Formation -2550.7 ± 16.7 kJ·mol−1
Dipole Moment 5.76 ± 1.08 D
Volume 547.37 Å 3
Surface Area 441.19 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-8-yl]oxy-3,5-dihydroxy-4-sulfoxy-tetrahydropyran-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxy-oxane-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxy-tetrahydropyran-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-chromenyl]oxy]-3,5-dihydroxy-4-sulfooxy-2-tetrahydropyrancarboxylic acid
InChIKey ZRZNGKWFMIBYEF-DLSLMLROSA-N
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