Molecule ID: 10105842

IUPAC Name: (2S)-3-(2-methylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate

Description: The molecule is an amino acid betaine that is ergothioneine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has been isolated from the deepwater (500-1,600 m) marine sponge Macandrewia azorica. It has a role as a marine metabolite and an animal metabolite. It is an amino-acid betaine, a member of imidazoles and a methyl sulfide. It derives from an ergothioneine.

SMILES: CSc1ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]1

SELFIES: [C][S][C][=N][C][=C][Branch2][Ring1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N+1][Branch1][C][C][Branch1][C][C][C][NH1][Ring1][=C]

InChI: InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15)/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 94.1 Ų
- LogP: 1.5