Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Methyl N-acetyl-alpha-D-glucosaminide

Graphical representations:

Methyl N-acetyl-alpha-D-glucosaminide image

View large 3D structure

Molecular Formula: C9 H17 N O6

Natural Isotopic Abundance Mass: 235.2343800000

Mono-Isotopic Molecular Masses:

  • C12N14: 235.105587284
  • C13N14: 244.135780824
  • C12N15: 236.102622177
  • C13N15: 245.1328157169

InChI String: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1

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

canonical SMILES: CC(=O)NC1C(C(C(OC1OC)CO)O)O


IUPAC traditional

IUPAC cas: IUPAC openeye

IUPAC systematic

PubChem Substance (SID):   85165015   673727
PubChem Compound (CID):   96523
KEGG: Compound ID   n/a
CAS Registry IDs:   6082-04-8
PDB Chemical Component   MGC
Miscellaneous Databases and IDs:   NSC 77914

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,