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: C20H30O6

Natural Isotopic Abundance Mass: 366.4486

Mono-Isotopic Molecular Masses:

  • C12N14: 366.2042386956
  • C13N14: 386.2713354516
  • C12N15: 366.2042386956
  • C13N15: 386.2713354516

InChI string: InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3

PubChem Compound (CID): 8345
CAS Registry number: 117-83-9
Sigma-Aldrich: 460095_ALDRICH
KEGG Compound ID: C15438
ChemDB: 6687439
NIST Chemistry WebBook: 2107655270
MMCD: cq_17072
CAS Registry number: 117-83-9

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,