Glucobrassicin
[CAS# 4356-52-9]

Identification

• Name: Glucobrassicin
• Synonyms: [[2-(1H-Indol-3-Yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Sulfanyl-Ethylidene]Amino] Sulfate; [[2-(1H-Indol-3-Yl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Thio]Ethylidene]Amino] Sulfate; [[2-(1H-Indol-3-Yl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Thio]Ethylidene]Amino] Sulfate
• Molecular Formula: C₁₆H₁₉N₂O₉S₂
• Molecular Weight: 447.45
• CAS Registry Number: 4356-52-9
• SMILES: [C@H]3(SC(=N/O[S]([O-])(=O)=O)/CC1=C[NH]C2=C1C=CC=C2)[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O
• InChI: 1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11-,13-,14+,15-,16+/m1/s1
• InChIKey: DNDNWOWHUWNBCK-NMIPTCLMSA-M