Molecule ID: 5351619

IUPAC Name: (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

Description: The molecule is a L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a fungal metabolite, a plant metabolite, a xenobiotic metabolite and a chelator. It is an amino-acid betaine, a L-histidine derivative and a sulfur-containing amino acid. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.

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-1][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)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.3 Ų
- LogP: 0.3