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:


View large 3D structure

Molecular Formula: C16H22O8

Natural Isotopic Abundance Mass: 342.34108

Mono-Isotopic Molecular Masses:

  • C12N14: 342.131467683
  • C13N14: 358.1851450878
  • C12N15: 342.131467683
  • C13N15: 358.1851450878

InChI string: InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

PubChem Compound (CID): 5280372
CAS Registry number: 531-29-3
ChEBI: CHEBI:16220
KEGG Compound ID: C00761
BioCyc: CPD-1777
NCGC: NCGC00179896-01
ChemIDplus: 000531293
MMCD: cq_00512

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,