Molecule ID: 124079411

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

Description: The molecule is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ergothioneine.

SMILES: C[N+](C)(C)[C@@H](Cc1cnc(S)[nH]1)C(=O)O

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

InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.1 Ų
- LogP: 1.4