Isobetanin
[CAS# 15121-53-6]

Identification

• Name: Isobetanin
• Synonyms: (2S)-1-[(2E)-2-[(2R)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]-6-Hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Indolin-1-Ium-2-Carboxylate; (2S)-1-[(2E)-2-[(2R)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]-6-Hydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Indolin-1-Iumcarboxylate; (2S)-1-[(2E)-2-[(2R)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]-6-Hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Indolin-1-Ium-2-Carboxylate
• Molecular Formula: C₂₄H₂₆N₂O₁₃
• Molecular Weight: 550.48
• CAS Registry Number: 15121-53-6
• SMILES: [C@H]4(O)[C@H](O)[C@H](O[C@@H](OC2=C(O)C=C1N([C@@H](CC1=C2)C([O-])=O)C=CC3=CC(=[NH+][C@H](C3)C(O)=O)C(O)=O)[C@@H]4O)CO
• InChI: 1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
• InChIKey: CTMLKIKAUFEMLE-RYGANQNKSA-N