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:

D-Glucosamine image

View large 3D structure

Molecular Formula: C6 H13 N O5

Natural Isotopic Abundance Mass: 179.1711200000

Mono-Isotopic Molecular Masses:

  • C12N14: 179.079372533
  • C13N14: 185.09950156
  • C12N15: 180.076407426
  • C13N15: 186.096536453

InChI String: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

isomeric SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O

canonical SMILES: C(C1C(C(C(C(O1)O)N)O)O)O

IUPAC: IUPAC systematic

IUPAC traditional

IUPAC cas: IUPAC openeye

PubChem Substance (SID):   111677736   10546   161872
PubChem Compound (CID):   18897   439213
KEGG: Compound ID   C00329
CAS Registry IDs:   3416-24-8   2351-15-7   58-87-7   58267-75-7
PDB Chemical Component   GCS
Miscellaneous Databases and IDs:   CHEBI 17315   EINECS 222-311-2   Beilstein Handbook Reference 4-04-00-02017

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,