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:

Cis-Jasmone image

View large 3D structure

Molecular Formula: C11H16O

Natural Isotopic Abundance Mass: 164.24414

Mono-Isotopic Molecular Masses:

  • C12N14: 164.120115132
  • C13N14: 175.15701835
  • C12N15: 164.120115132
  • C13N15: 175.15701835

InChI String: InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-


PubChem Substance (SID):   n/a
PubChem Compound (CID):   1549018
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,