Molecule ID: 57339241

IUPAC Name: (2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-azaniumyl-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

Description: The molecule is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is a conjugate base of a bacillithiol.

SMILES: N[C@@H](CS)C(O)=N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/p-1/t4-,5-,6+,8+,9+,10+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -4.5