Biological Magnetic Resonance Data Bank

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


Graphical representations:

L-Carnosine image

View large 3D structure

Molecular Formula: C9 H14 N4 O3

Natural Isotopic Abundance Mass: 226.2324600000

Mono-Isotopic Molecular Masses:

  • C12N14: 226.106590337
  • C13N14: 235.136783877
  • C12N15: 230.094729909
  • C13N15: 239.1249234495

InChI String: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

isomeric and canonical SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC systematic
2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid

2-[(3-amino-1-oxo-propyl)amino]-3-(3H-imidazol-4-yl)propanoic acid

PubChem Substance (SID):   85165054   152576   3676
PubChem Compound (CID):   9369   439224
KEGG: Compound ID   C00386
CAS Registry IDs:   305-84-0   7683-28-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 15727   Beilstein Handbook Reference 4-25-00-04381   NSC 524045   EINECS 206-169-9

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,