Biological Magnetic Resonance Data Bank

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

Graphical representations:

6-Phosphogluconic acid image

View large 3D structure

Molecular Formula: C6 H13 O10 P

Natural Isotopic Abundance Mass: 276.1351810000

Mono-Isotopic Molecular Masses:

  • C12N14: 276.024633148
  • C13N14: 282.044762175
  • C12N15: 276.024633148
  • C13N15: 282.044762175

InChI String: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1

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

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

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

PubChem Substance (SID):   85165016   668246   3638
PubChem Compound (CID):   91493
KEGG: Compound ID   C00345
CAS Registry IDs:   2464-13-3   921-62-0
PDB Chemical Component   6PG
Miscellaneous Databases and IDs:   CHEBI 16863   EINECS 213-069-9

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,