BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

DL-Kavain

DL-Kavain bmse001227 - Data

DL-Kavain synonyms

Wikipedia:

Graphical representations:

DL-Kavain

View large 3D structure

Molecular Formula: C14H14O3

Natural Isotopic Abundance Mass: 230.25916

Mono-Isotopic Molecular Masses:

  • C12N14: 230.094294308
  • C13N14: 244.14126204
  • C12N15: 230.094294308
  • C13N15: 244.14126204

InChI string: InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m1/s1

IUPAC: (6S)-4-methoxy-6-[(E)-2-phenylethenyl]-5,6-dihydropyran-2-one

PubChem Compound (CID): 5369129

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, https://www.nature.com/articles/sdata201773)