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: C12H22O11

Natural Isotopic Abundance Mass: 342.29648

Mono-Isotopic Molecular Masses:

  • C12N14: 342.1162115493
  • C13N14: 354.1564696029
  • C12N15: 342.1162115493
  • C13N15: 354.1564696029

InChI string: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1

PubChem Compound (CID): 16217605
Sigma-Aldrich: L7877_SIGMA
ChemSpider: 17345122
NovoSeek: 16217605
MMCD: cq_04148
MDL: MFCD00151469

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,