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-Tyrosine image

View large 3D structure

Molecular Formula: C9 H11 N O3

Natural Isotopic Abundance Mass: 181.1885400000

Mono-Isotopic Molecular Masses:

  • C12N14: 181.073893225
  • C13N14: 190.104086765
  • C12N15: 182.070928118
  • C13N15: 191.101121658

InChI String: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

isomeric SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)O

canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

PubChem Substance (SID):   85164899   148936   3382
PubChem Compound (CID):   6057
KEGG: Compound ID   C00082
CAS Registry IDs:   140-43-2   1991-85-1   46209-14-7   55520-40-6   60-18-4
Miscellaneous Databases and IDs:   CHEBI 17895   EINECS 200-460-4   HSDB 2003   NSC 82624   FEMA No. 3736

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,