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 6-phosphate

Graphical representations:

N-Acetyl-D-glucosamine 6-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(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7+,8+/m1/s1

isomeric and canonical SMILES: CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O

IUPAC: IUPAC systematic
(5-acetamido-3,4,6-trihydroxy-oxan-2-yl)methoxyphosphonic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid

PubChem Substance (SID):   111677733   2965
PubChem Compound (CID):   898
KEGG: Compound ID   n/a
CAS Registry IDs:   102029-88-9
PDB Chemical Component   0AT   16G
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,