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:


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Molecular Formula: C6H10O5

Natural Isotopic Abundance Mass: 162.1406

Mono-Isotopic Molecular Masses:

  • C12N14: 162.0528234315
  • C13N14: 168.0729524583
  • C12N15: 162.0528234315
  • C13N15: 168.0729524583

InChI string: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

CAS Registry number: 498-07-7
ChEBI: CHEBI:30997
MDL: MFCD00063248
MMCD: cq_10725
PubChem Compound (CID): 2724705
Sigma-Aldrich: 316555_ALDRICH
ZINC: ZINC03881595

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,