(2S)-2-Hydroxybut-3-Enylglucosinolate

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Properties Simple | Detailed

Formula C11H19NO10S2
IUPAC Name [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1e,3s)-3-hydroxy-n-sulfooxy-pent-4-enimidothioate
Molecular Mass 389.399 g·mol−1
Heat of Formation -1622.9 ± 16.7 kJ·mol−1
Dipole Moment 2.18 ± 1.08 D
Volume 410.02 Å 3
Surface Area 336.16 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 1-thio-beta-d-glucopyranose 1-((3s)-3-hydroxy-n-(sulfooxy)-4-pentenimidate)
  • 2(s)-hydroxy-3-butenylglucosinolate
  • [[(3s)-3-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-pent-4-enylidene]amino] hydrogen sulfate
  • [[(3s)-3-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] hydrogen sulfate
  • [[(3s)-3-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pent-4-enylidene]amino] hydrogen sulfate
  • [[(3s)-3-hydroxy-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]pent-4-enylidene]amino] hydrogen sulfate
  • [[(3s)-3-hydroxy-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]pent-4-enylidene]amino] hydrogen sulfate
  • beta-d-glucopyranose, 1-thio-, 1-((3s)-3-hydroxy-n-(sulfooxy)-4-pentenimidate)
  • beta-d-glucopyranose, 1-thio-, 1-(3-hydroxy-n-(sulfooxy)-4-pentenimidate), (s)- (9ci)
  • glucopyranose, 1-thio-, 1-((s)-3-hydroxy-4-pentenohydroximate) no-(hydrogen sulfate), beta-d-
InChIKey MYHSVHWQEVDFQT-QSKOKFRPSA-N
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