Molecule ID: 122706275

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

Description: The molecule is a L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group. It is a SO-thioperoxol, an amino-acid betaine and a L-histidine derivative. It derives from an ergothioneine.

SMILES: C[N+](C)(C)[C@@H](Cc1cnc(S[O-])[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][Ring1][S][O-1][NH1][Ring1][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 0.6