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: C9H11NO2

Natural Isotopic Abundance Mass: 165.1891400000

Mono-Isotopic Molecular Masses:

  • C12N14: 165.078978603
  • C13N14: 174.109172143
  • C12N15: 166.076013496
  • C13N15: 174.109172143

InChI string: InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h11H

IUPAC: (2S)-2-amino-3-phenyl-propanoic acid

PubChem Compound (CID): 6140
KEGG Compound ID: C00079
CAS Registry number: 10549-09-4 3617-44-5 5297-02-9 63-91-2 673-06-3 67675-33-6
ChEBI: 17295
CCRIS: 6767
FEMA No.: 3585
EINECS: 200-568-1
NSC: 79477
HSDB: 1825

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,