1-S-[(1Z)-2-(4-Hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
[CAS# 83327-20-2]

Identification

• Name: 1-S-[(1Z)-2-(4-Hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
• Synonyms: 1-Thio-β-D-glucopyranose 1-(4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate); 4-Hydroxy-3-indolylmethylglucosinate; 4-Hydroxy-3-indolylmethylglucosinolate
• Molecular Formula: C₁₆H₂₀N₂O₁₀S₂
• Molecular Weight: 464.47
• CAS Registry Number: 83327-20-2
• SMILES: O=S(=O)(O)O\N=C(/S[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)Cc3c2c(O)cccc2nc3
• InChI: 1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10-,13-,14+,15-,16+/m1/s1
• InChIKey: CSMYCLLHRFFFLG-WVGMDVCISA-N

Properties

• Density: 1.893g/cm³ (Cal.)