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:

Tyramine image

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Molecular Formula: C8 H11 N O

Natural Isotopic Abundance Mass: 137.1790400000

Mono-Isotopic Molecular Masses:

  • C12N14: 137.08406398
  • C13N14: 145.110902683
  • C12N15: 138.081098874
  • C13N15: 146.107937576

InChI String: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

isomeric and canonical SMILES: C1=CC(=CC=C1CCN)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85165051   148622   3766
PubChem Compound (CID):   5610
KEGG: Compound ID   C00483
CAS Registry IDs:   51-67-2
PDB Chemical Component   AEF
Miscellaneous Databases and IDs:   CHEBI 15760   HSDB 2132   EINECS 200-115-8   Beilstein Handbook Reference 4-13-00-01788   NSC 249188

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,