Agrobactin
[CAS# 70393-50-9]

Identification

• Name: Agrobactin
• Synonyms: (2Z,4S,5R)-N-[4-[(2,3-Dihydroxybenzoyl)Amino]Butyl]-N-[3-[(2,3-Dihydroxybenzoyl)Amino]Propyl]-2-(5-Hydroxy-6-Oxo-1-Cyclohexa-2,4-Dienylidene)-5-Methyl-Oxazolidine-4-Carboxamide; (2Z,4S,5R)-N-[4-[[(2,3-Dihydroxyphenyl)-Oxomethyl]Amino]Butyl]-N-[3-[[(2,3-Dihydroxyphenyl)-Oxomethyl]Amino]Propyl]-2-(5-Hydroxy-6-Oxo-1-Cyclohexa-2,4-Dienylidene)-5-Methyl-4-Oxazolidinecarboxamide; (2Z,4S,5R)-N-[4-[(2,3-Dihydroxybenzoyl)Amino]Butyl]-N-[3-[(2,3-Dihydroxybenzoyl)Amino]Propyl]-2-(5-Hydroxy-6-Keto-1-Cyclohexa-2,4-Dienylidene)-5-Methyl-Oxazolidine-4-Carboxamide
• Molecular Formula: C₃₂H₃₆N₄O₁₀
• Molecular Weight: 636.66
• CAS Registry Number: 70393-50-9
• SMILES: [C@@H]1(NC(/O[C@@H]1C)=C2/C(=O)C(=CC=C2)O)C(=O)N(CCCCNC(=O)C3=C(O)C(=CC=C3)O)CCCNC(=O)C4=C(O)C(=CC=C4)O
• InChI: 1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,35,37-41H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/b31-21-/t18-,25+/m1/s1
• InChIKey: YRBKXELXUWRRIQ-WMFIGQAUSA-N

Properties

• Density: 1.434g/cm³ (Cal.)
• Boiling point: 943.066°C at 760 mmHg (Cal.)
• Flash point: 524.147°C (Cal.)