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

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 7230-09-3 36983-81-0
Sigma-Aldrich: 284270_ALDRICH
ChEBI: CHEBI:15732
BioCyc: CPD-764
ChemIDplus: 004408780
ChemSpider: 13468441
EINECS: 224-558-1
PDSP: nsc138745
DrugBank: DB02823
KEGG Compound ID: C05682
Beilstein Handbook Reference: 4-04-00-03612
ChemDB: 7230093
NIST Chemistry WebBook: 3946894231

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,