Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Gluconic Acid

Graphical representations:

Gluconic acid image

View large 3D structure

Molecular Formula: C6 H12 O7

Natural Isotopic Abundance Mass: 196.1552800000

Mono-Isotopic Molecular Masses:

  • C12N14: 196.05830274
  • C13N14: 202.078431767
  • C12N15: 196.05830274
  • C13N15: 202.078431767

InChI String: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

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

canonical SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

PubChem Substance (SID):   85164927   153991   3556
PubChem Compound (CID):   10690
KEGG: Compound ID   C00257
CAS Registry IDs:   10101-21-0   10361-31-6   13005-35-1   14906-97-9   22830-45-1   299-27-4   35087-77-5   35984-19-1   3632-91-5   526-95-4   527-07-1   60007-93-4   60816-70-8   6485-39-8   82139-35-3
PDB Chemical Component   GCO
Miscellaneous Databases and IDs:   CHEBI 4157   EINECS 208-401-4   Beilstein Handbook Reference 4-03-00-01255   HSDB 487   NSC 77381

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,