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:


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Molecular Formula: C9H11NO3

Natural Isotopic Abundance Mass: 181.1885400000

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1/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/f/h12H

IUPAC: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

PubChem Compound (CID): 6057
KEGG Compound ID: C00082
CAS Registry number: 140-43-2 1991-85-1 46209-14-7 55520-40-6 60-18-4
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.

InChI string and atom numbering calculated using ALATIS (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,