Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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(1-Amino-1-phenylmethyl)phosphonic Acid

Graphical representations:

(1-Amino-1-phenylmethyl)phosphonic acid image

View large 3D structure

Molecular Formula: C7 H10 N O3 P

Natural Isotopic Abundance Mass: 187.1329610000

Mono-Isotopic Molecular Masses:

  • C12N14: 187.039829703
  • C13N14: 194.063313567
  • C12N15: 188.036864596
  • C13N15: 195.0603484603

InChI String: InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1

isomeric and canonical SMILES: C1=CC=C(C=C1)C(N)P(=O)(O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(amino-phenyl-methyl)phosphonic acid

PubChem Substance (SID):   85164994   675736
PubChem Compound (CID):   98449
KEGG: Compound ID   n/a
CAS Registry IDs:   18108-22-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Beilstein Handbook Reference 4-07-00-00555   NSC 133874

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,