BMRB

Biological Magnetic Resonance Data Bank


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

1,6-anhydro-beta-d-glucose

Graphical representations:

1,6-anhydro-beta-d-glucose image

View large 3D structure

Molecular Formula: C6 H10 O5

Natural Isotopic Abundance Mass: 162.1406

Mono-Isotopic Molecular Masses:

  • C12N14: 162.0528234315
  • C13N14: 168.0729524583
  • C12N15: 162.0528234315
  • C13N15: 168.0729524583

InChI String: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

canonical SMILES: C1C2C(C(C(C(O1)O2)O)O)O

isomeric SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME: PUBCHEM iupac TRADITIONAL NAME
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

PubChem Substance (SID):   12161509   24859027   8147879
PubChem Compound (CID):   2724705
KEGG: Compound ID   n/a
CAS Registry IDs:   498-07-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:30997   MDL MFCD00063248   MMCD cq_10725   Sigma-Aldrich 316555_ALDRICH   ZINC ZINC03881595

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, https://www.nature.com/articles/sdata201773