Molecule ID: 447123

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-).

SMILES: N[C@@H](CCC(O)=N[C@@H](CSCO)C(O)=NCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][S][C][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: -4.7