Molecule ID: 45266659

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

Description: The molecule is conjugate base of 2'-deoxymugineic acid. It is a tricarboxylic acid trianion and an amino acid zwitterion. It is a conjugate base of a 2'-deoxymugineic acid.

SMILES: O=C([O-])[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O

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

InChI: InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -3.7