Molecule ID: 25201082

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

Description: The molecule is a doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is a conjugate base of a 3-epi-3-hydroxymugineic acid.

SMILES: O=C([O-])[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@H](O)[C@H]1C(=O)O

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

InChI: InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: -5.1