1-S-[(1E)-5-(Methylsulfanyl)-N-(Sulfonatooxy)Pentanimidoyl]-1-Thio-β-D-Glucopyranose

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Properties Simple | Detailed

Formula C12H22NO9S3-
IUPAC Name [(e)-[5-methylsulfanyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pentylidene]amino] sulfate
Molecular Mass 420.499 g·mol−1
Heat of Formation 276.9 ± 16.7 kJ·mol−1
Dipole Moment 6.88 ± 1.08 D
Volume 314.88 Å 3
Surface Area 281.76 Å 2
Point Group Symmetry C1
Synonyms
  • 1-s-[5-(methylsulfanyl)-n-(sulfonatooxy)pentanimidoyl]-1-thio-beta-d-glucopyranose
  • 4-methylthiobutylglucosinolate
  • [[5-(methylthio)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]pentylidene]amino] sulfate
  • [[5-(methylthio)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]pentylidene]amino] sulfate
  • [[5-methylsulfanyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-pentylidene]amino] sulfate
  • [[5-methylsulfanyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pentylidene]amino] sulfate
  • glucoerucin
CAS Number(s)
  • 21973-56-8
InChIKey GKUMMDFLKGFCKH-KALKGZTMSA-M
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