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:

L-Ascorbate image

View large 3D structure

Molecular Formula: C6 H8 O6

Natural Isotopic Abundance Mass: 176.1241200000

Mono-Isotopic Molecular Masses:

  • C12N14: 176.032087989
  • C13N14: 182.052217016
  • C12N15: 176.032087989
  • C13N15: 182.052217016

InChI String: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1

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

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85165004   148575   3372
PubChem Compound (CID):   5785
KEGG: Compound ID   C00072
CAS Registry IDs:   129940-97-2   134-03-2   14536-17-5   30208-61-8   50-81-7   50976-75-5   56172-55-5   56533-05-2   57304-74-2   57606-40-3   89924-69-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17208   HSDB 818   FEMA No. 2109   EINECS 200-066-2   NSC 33832   CCRIS 57

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,