BMRB

Biological Magnetic Resonance Data Bank


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

Safrole

Graphical representations:

Safrole image

View large 3D structure

Molecular Formula: C10H10O2

Natural Isotopic Abundance Mass: 162.1852

Mono-Isotopic Molecular Masses:

  • C12N14: 162.06807956
  • C13N14: 172.10162794
  • C12N15: 162.06807956
  • C13N15: 172.10162794

InChI String: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   5144
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, https://www.nature.com/articles/sdata201773