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-Saccharate image

View large 3D structure

Molecular Formula: C6 H10 O8

Natural Isotopic Abundance Mass: 210.1388000000

Mono-Isotopic Molecular Masses:

  • C12N14: 210.037567298
  • C13N14: 216.057696325
  • C12N15: 210.037567298
  • C13N15: 216.057696325

InChI String: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1

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

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

(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

IUPAC traditional
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyadipic acid

IUPAC cas: IUPAC openeye: IUPAC systematic
2,3,4,5-tetrahydroxyhexanedioic acid

PubChem Substance (SID):   85165047   668181   4076
PubChem Compound (CID):   33037
KEGG: Compound ID   C00818
CAS Registry IDs:   87-73-0
PDB Chemical Component   GKR
Miscellaneous Databases and IDs:   CHEBI 30612   EINECS 201-768-1

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,