Enterobactin
[CAS 28384-96-5]

Identification

• Name: Enterobactin
• Synonyms: N-[(3S,7S,11S)-7,11-Bis[(2,3-Dihydroxybenzoyl)Amino]-2,6,10-Trioxo-1,5,9-Trioxacyclododec-3-Yl]-2,3-Dihydroxy-Benzamide; N-[(3S,7S,11S)-7,11-Bis[[(2,3-Dihydroxyphenyl)-Oxomethyl]Amino]-2,6,10-Trioxo-1,5,9-Trioxacyclododec-3-Yl]-2,3-Dihydroxybenzamide; N-[(3S,7S,11S)-7,11-Bis[(2,3-Dihydroxybenzoyl)Amino]-2,6,10-Triketo-1,5,9-Trioxacyclododec-3-Yl]-2,3-Dihydroxy-Benzamide
• Molecular Formula: C₃₀H₂₇N₃O₁₅
• Molecular Weight: 669.55
• CAS Registry Number: 28384-96-5
• SMILES: [C@@H]4(NC(=O)C1=CC=CC(=C1O)O)C(OC[C@H](NC(=O)C2=CC=CC(=C2O)O)C(OC[C@H](NC(=O)C3=C(O)C(=CC=C3)O)C(OC4)=O)=O)=O
• InChI: 1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
• InChIKey: SERBHKJMVBATSJ-BZSNNMDCSA-N

Properties

• Density: 1.7±0.1g/cm³ (Cal.)
• Boiling point: 1109.1±65.0°C at 760 mmHg (Cal.)
• Flash point: 624.6±34.3°C (Cal.)

References

• (1): Liangcheng Du and Lili Lou. PKS and NRPS release mechanisms, Nat. Prod. Rep., 2010, 27, 255.