Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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N-Acetyl-D-glucosamine 1-phosphate

Graphical representations:

N-Acetyl-D-glucosamine 1-phosphate image

View large 3D structure

Molecular Formula: C8 H16 N O9 P

Natural Isotopic Abundance Mass: 301.1877010000

Mono-Isotopic Molecular Masses:

  • C12N14: 301.056267628
  • C13N14: 309.08310633
  • C12N15: 302.053302521
  • C13N15: 310.0801412233

InChI String: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1

isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O

canonical SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O

IUPAC: IUPAC systematic
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid

IUPAC traditional
(3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl)oxyphosphonic acid

IUPAC cas: IUPAC openeye
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid

PubChem Substance (SID):   111677730   2964   7115
PubChem Compound (CID):   900   440364   440272
KEGG: Compound ID   C04256
CAS Registry IDs:   31281-59-1
PDB Chemical Component   GN1
Miscellaneous Databases and IDs:   n/a

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,