Molecule ID: 86289113

IUPAC Name: (2S)-5-[[(2R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]selanylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

Description: The molecule is a glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has a role as a human xenobiotic metabolite. It is an organoselenium compound, a thioselenide, a glutathione conjugate and a monosaccharide derivative. It derives from a N-acetyl-beta-D-galactosamine.

SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][Se][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/C18H30N4O11SSe/c1-7(24)21-13-15(29)14(28)10(5-23)33-18(13)35-34-6-9(16(30)20-4-12(26)27)22-11(25)3-2-8(19)17(31)32/h8-10,13-15,18,23,28-29H,2-6,19H2,1H3,(H,20,30)(H,21,24)(H,22,25)(H,26,27)(H,31,32)/t8-,9-,10+,13+,14-,15+,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 283.0 Ų
- LogP: nan