BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

1-Methyl-L-histidine

Graphical representations:

1-Methyl-L-histidine image

Molecular Formula: C7 H11 N3 O2

Natural Isotopic Abundance Mass: 169.18114

Mono-Isotopic Molecular Masses:

  • C12N14: 169.0851266129
  • C13N14: 176.1086104775
  • C12N15: 172.0762312925
  • C13N15: 179.0997151571

InCHi String:

canonical SMILES: CN1C=C(N=C1)CC(C(=O)O)N

isomeric SMILES: CN1C=C(N=C1)C[C@@H](C(=O)O)N

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid

PUBCHEM iupac TRADITIONAL NAME
(2S)-2-amino-3-(1-methylimidazol-4-yl)propionic acid

PUBCHEM iupac CAS NAME
(2S)-2-amino-3-(1-methyl-4-imidazolyl)propanoic acid

PubChem Substance (SID):   85165238   24885268   44422974
PubChem Compound (CID):   92105
KEGG: Compound ID   n/a
CAS Registry IDs:   332-80-9
PDB Chemical Component   HIC   MH1   NEM
Miscellaneous Databases and IDs:   Sigma-Aldrich 67520_FLUKA   ChemSpider 83153   EINECS 206-368-0   ChemIDplus 000332809

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.