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: C10H13NO6

Natural Isotopic Abundance Mass: 243.21332

Mono-Isotopic Molecular Masses:

  • C12N14: 243.0742871551
  • C13N14: 253.1078355331
  • C12N15: 244.0713220483
  • C13N15: 254.1048704263

InChI string: InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1

PubChem Compound (CID): 54684286
CAS Registry number: 23205-42-7
MMCD: cq_15972
CAS Registry number: 23205-42-7
ChemSpider: 10561851
EINECS: 245-488-8
ChemIDplus: 0023205427

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,