Molecule ID: 441167

IUPAC Name: (4R,5S)-N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide

Description: The molecule is a catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has a role as a siderophore. It is a member of 1,3-oxazoles and a secondary carboxamide.

SMILES: C[C@@H]1OC(c2cccc(O)c2O)=N[C@H]1C(O)=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C

SELFIES: [C][C@@H1][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][=N][C@H1][Ring1][=N][C][Branch1][C][O][=N][C][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C]

InChI: InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 243.0 Ų
- LogP: 2.9