Molecule ID: 86290059

IUPAC Name: (2S)-3-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]selanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

Description: The molecule is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-selenocysteine residues. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-).

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

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch2][Ring1][O][Se][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][O][NH1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C17H27N5O7Se/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)30-8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/t10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: nan