Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Beta-Ionone synonyms


Graphical representations:


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Molecular Formula: C13H20O

Natural Isotopic Abundance Mass: 192.2973

Mono-Isotopic Molecular Masses:

  • C12N14: 192.15141526
  • C13N14: 205.195028154
  • C12N15: 192.15141526
  • C13N15: 205.195028154

InChI string: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

IUPAC: 4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one

BMRB Ligand Expo: ID3
PubChem Compound (CID): 26955

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,