Molecule ID: 86289375

IUPAC Name: (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidin-1-ium-2-carboxylate

Description: The molecule is a tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mugineic acid. It is a conjugate acid of a mugineate(2-).

SMILES: O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)[O-]

SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][=N][N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t6-,7-,8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: -4.7