Shisonin
[CAS# 23410-80-2]

Identification

• Name: Shisonin
• Synonyms: [(2R,3S,4S,5R,6S)-6-[2-(3,4-Dihydroxyphenyl)-7-Hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Chromenylium-3-Yl]Oxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Methyl (E)-3-(4-Hydroxyphenyl)Prop-2-Enoate Chloride; (E)-3-(4-Hydroxyphenyl)Prop-2-Enoic Acid [(2R,3S,4S,5R,6S)-6-[[2-(3,4-Dihydroxyphenyl)-7-Hydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-3-Chromenyliumyl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Methyl Ester Chloride; (E)-3-(4-Hydroxyphenyl)Acrylic Acid [(2R,3S,4S,5R,6S)-6-[[2-(3,4-Dihydroxyphenyl)-7-Hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1-Benzopyrylium-3-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Methyl Ester Chloride
• Molecular Formula: C₃₆H₃₇ClO₁₈
• Molecular Weight: 793.13
• CAS Registry Number: 23410-80-2
• SMILES: [O+]1=C5C(=CC(=C1C2=CC(=C(O)C=C2)O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)COC(=O)\C=C\C4=CC=C(O)C=C4)C(=CC(=C5)O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO.[Cl-]
• InChI: 1S/C36H36O18.ClH/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15;/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42);1H/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-;/m1./s1
• InChIKey: LTJGCRUJQNXXTN-DTBMBSLQSA-N