BMRB

Biological Magnetic Resonance Data Bank


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

Bakuchiol

Bakuchiol bmse001315 - Data

Bakuchiol synonyms

Wikipedia:

Graphical representations:

Bakuchiol

View large 3D structure

Molecular Formula: C18H24O

Natural Isotopic Abundance Mass: 256.38256

Mono-Isotopic Molecular Masses:

  • C12N14: 256.182715388
  • C13N14: 274.243102472
  • C12N15: 256.182715388
  • C13N15: 274.243102472

InChI string: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

IUPAC: 4-[(3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

PubChem Compound (CID): 5468522

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)