Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phosphonoacetic Acid

Phosphonoacetic_acid synonyms

Phosphonoacetate; Fosfonet; PPA; Phosphonoacetic acid; Acetic acid, phosphono-


Graphical representations:


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Molecular Formula: C2H5O5P

Natural Isotopic Abundance Mass: 140.031861

Mono-Isotopic Molecular Masses:

  • C12N14: 139.987459781
  • C13N14: 141.9941694566
  • C12N15: 139.987459781
  • C13N15: 141.9941694566

InChI string: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

PubChem Compound (CID): 546
CAS Registry number: 4408-78-0
Sigma-Aldrich: 284270_ALDRICH
ChEBI: CHEBI:15732
KEGG Compound ID: C05682
NCGC: NCGC00094288-03
DTP/NCI: 18205
NIST Chemistry WebBook: 3946894231
MMCD: cq_03200
MDL: MFCD00004311
PDB Compound ID: PAE

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,