4-((2S)-2-Amino-2-Carboxyethyl)-1-((2R,5S)-5-Amino-5-Carboxy-2-Hydroxypentyl)-3-((3S)-3-Amino-3-Carboxypropyl)-5-Hydroxy-Pyridinium Inner Salt
[CAS# 63800-01-1]

Identification

• Name: 4-((2S)-2-Amino-2-Carboxyethyl)-1-((2R,5S)-5-Amino-5-Carboxy-2-Hydroxypentyl)-3-((3S)-3-Amino-3-Carboxypropyl)-5-Hydroxy-Pyridinium Inner Salt
• Synonyms: (2S,5R)-2-Amino-6-[3-[(3S)-3-Amino-4-Hydroxy-4-Oxo-Butyl]-4-[(2S)-2-Amino-3-Hydroxy-3-Oxo-Propyl]-5-Hydroxy-Pyridin-1-Ium-1-Yl]-5-Hydroxy-Hexanoate; (2S,5R)-2-Amino-6-[3-[(3S)-3-Amino-4-Hydroxy-4-Oxobutyl]-4-[(2S)-2-Amino-3-Hydroxy-3-Oxopropyl]-5-Hydroxy-1-Pyridin-1-Iumyl]-5-Hydroxyhexanoate; (2S,5R)-2-Amino-6-[3-[(3S)-3-Amino-4-Hydroxy-4-Keto-Butyl]-4-[(2S)-2-Amino-3-Hydroxy-3-Keto-Propyl]-5-Hydroxy-Pyridin-1-Ium-1-Yl]-5-Hydroxy-Hexanoate
• Molecular Formula: C₁₈H₂₈N₄O₈
• Molecular Weight: 428.44
• CAS Registry Number: 63800-01-1
• SMILES: [C@H](N)(CC1=C(C=[N+](C=C1O)C[C@H](O)CC[C@H](N)C([O-])=O)CC[C@H](N)C(=O)O)C(=O)O
• InChI: 1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/t10-,12+,13+,14+/m1/s1
• InChIKey: LCYXYLLJXMAEMT-SAXRGWBVSA-N