Biological Magnetic Resonance Data Bank

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


Graphical representations:

N-Acetyl-D-glucosamine image

View large 3D structure

Molecular Formula: C8 H15 N O6

Natural Isotopic Abundance Mass: 221.2078000000

Mono-Isotopic Molecular Masses:

  • C12N14: 221.089937219
  • C13N14: 229.116775922
  • C12N15: 222.086972113
  • C13N15: 230.1138108149

InChI String: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

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

canonical SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O


IUPAC traditional

IUPAC cas: IUPAC openeye

IUPAC systematic

PubChem Substance (SID):   85165041   166661   3440
PubChem Compound (CID):   24139
KEGG: Compound ID   C00140
CAS Registry IDs:   134-61-2   173382-53-1   7132-76-5   7512-17-6   98632-70-3
PDB Chemical Component   NAG
Miscellaneous Databases and IDs:   CHEBI 17411   EINECS 231-368-2   NSC 524344   NSC 400525

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,