1-S-[(1Z)-2-(4-Hydroxy-1H-Indol-3-Yl)-N-(Sulfooxy)Ethanimidoyl]-1-Thio-β-D-Glucopyranose

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Properties Simple | Detailed

Formula C16H20N2O10S2
IUPAC Name [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1z)-2-(4-hydroxy-1h-indol-3-yl)-n-sulfooxy-ethanimidothioate
Molecular Mass 464.467 g·mol−1
Heat of Formation -1464.9 ± 16.7 kJ·mol−1
Dipole Moment 4.84 ± 1.08 D
Volume 479.37 Å 3
Surface Area 378.76 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • 1-thio-beta-d-glucopyranose 1-(4-hydroxy-n-(sulfooxy)-1h-indole-3-ethanimidate)
  • 4-hydroxy-3-indolylmethylglucosinate
  • 4-hydroxy-3-indolylmethylglucosinolate
  • 4-ohimg
  • [[2-(4-hydroxy-1h-indol-3-yl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate
  • [[2-(4-hydroxy-1h-indol-3-yl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
  • [[2-(4-hydroxy-1h-indol-3-yl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate
  • [[2-(4-hydroxy-1h-indol-3-yl)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]ethylidene]amino] hydrogen sulfate
  • [[2-(4-hydroxy-1h-indol-3-yl)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethylidene]amino] hydrogen sulfate
  • beta-d-glucopyranose, 1-thio-, 1-(4-hydroxy-n-(sulfooxy)-1h-indole-3-ethanimidate)
InChIKey CSMYCLLHRFFFLG-WVGMDVCISA-N
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