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: 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/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12-/m1/s1

PubChem Compound (CID): 11099946
CAS Registry number: 15548-39-7
MDL number: MFCD01310887
MMCD: cq_01111
Sigma-Aldrich: M1050_SIGMA
ChEBI: CHEBI:59584

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,