Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Alpha-D-Glucose 1,6-bisphosphate

Graphical representations:

alpha-D-Glucose 1,6-bisphosphate image

View large 3D structure

Molecular Formula: C6 H14 O12 P2

Natural Isotopic Abundance Mass: 340.1156820000

Mono-Isotopic Molecular Masses:

  • C12N14: 339.996048935
  • C13N14: 346.016177961
  • C12N15: 339.996048935
  • C13N15: 346.016177961

InChI String: InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1

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

canonical SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O

[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-oxan-2-yl]methoxyphosphonic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-yl]methoxyphosphonic acid

PubChem Substance (SID):   85164929   659324   3929
PubChem Compound (CID):   82400
KEGG: Compound ID   C00660
CAS Registry IDs:   10139-18-1   28472-37-9   29315-85-3
PDB Chemical Component   G16
Miscellaneous Databases and IDs:   CHEBI 17680   EINECS 233-395-5

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,