Molecule ID: 71581041

IUPAC Name: 2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[[(E)-dec-2-enoyl]-hydroxyamino]propylamino]-2-hydroxy-4-oxobutanoic acid

Description: The molecule is a hydoxy monocarboxylic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-hydroxypropane-1,3-diamine and in which the nitrogen of one of the hydroxylamino groups has been acetylated while the other has been acylated with a (2E)-dec-2-enoyl group. Rhizobactin 1021 is a siderophore obtained fromj the nitrogen-fixing alfalfa symbiont Rhizobium meliloti 1021. It has a role as a siderophore. It is a hydroxamic acid, a tertiary alcohol and a hydroxy monocarboxylic acid. It derives from a citric acid.

SMILES: CCCCCCC/C=C/C(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(C)=O)C(=O)O

SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][N][=C][Branch1][C][O][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][C][Branch1][C][O][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C24H42N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h9,12,35-37H,3-8,10-11,13-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/b12-9+

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: 0.2