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:


View large 3D structure

Molecular Formula: C18H22O2

Natural Isotopic Abundance Mass: 270.36608

Mono-Isotopic Molecular Masses:

  • C12N14: 270.1619799504
  • C13N14: 288.2223670308
  • C12N15: 270.1619799504
  • C13N15: 288.2223670308

InChI string: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

PubChem Compound (CID): 5870
CAS Registry number: 37242-41-4 53-16-7
Sigma-Aldrich: E9750_SIGMA
ChEBI: CHEBI:17263
HSDB: 3324
ChemIDplus: 000053167
ChemSpider: 5660
EINECS: 200-164-5
CCRIS: 285
NIAID: 031083
EPA DSSTox: 22367
BindingDB: 17289
LipidMAPS: LMST02010004
ZINC: ZINC03815416
Structural Genomics Consortium: to_000049
KEGG Compound ID: D00067
Beilstein Handbook Reference: 3-08-00-01171
NCGC: NCGC00179433-03
MMCD: cq_00328
MDL: MFCD00003620
PDB Compound ID: J3Z

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,