Molecule ID: 132472303

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[N-hydroxy-C-(5-methylsulfanylpentyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is an S-substituted glutathione in which the thiol hydrogen of glutathoine has been replaced by a 6-methylthiohexylhydroximoyl group. It has a role as a Brassica napus metabolite. It is a S-substituted glutathione and a N-hydroxyimidothioate.

SMILES: CSCCCCCC(=NO)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O

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

InChI: InChI=1S/C17H30N4O7S2/c1-29-8-4-2-3-5-14(21-28)30-10-12(16(25)19-9-15(23)24)20-13(22)7-6-11(18)17(26)27/h11-12,28H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 242.0 Ų
- LogP: -2.4