Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Acetyl Phosphate

Graphical representations:

Acetyl phosphate image

View large 3D structure

Molecular Formula: C2 H5 O5 P

Natural Isotopic Abundance Mass: 140.0318610000

Mono-Isotopic Molecular Masses:

  • C12N14: 139.987459781
  • C13N14: 141.994169457
  • C12N15: 139.987459781
  • C13N15: 141.994169457

InChI String: InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)

canonical SMILES: CC(=O)OP(=O)(O)O

IUPAC: IUPAC systematic
acetyloxyphosphonic acid

IUPAC traditional: IUPAC openeye: IUPAC cas
acetoxyphosphonic acid

PubChem Substance (SID):   85165067   700564   3527
PubChem Compound (CID):   186
KEGG: Compound ID   C00227
CAS Registry IDs:   590-54-5
PDB Chemical Component   UVW
Miscellaneous Databases and IDs:   ChemIDplus 000590545

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,