Molecule ID: 40467895

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate

Description: The molecule is a doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glutathione disulfide.

SMILES: N[C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(O)=NCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Branch1][=Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring2][Ring1][C][S][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 383.0 Ų
- LogP: -6.5