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:


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Molecular Formula: C18H24O2

Natural Isotopic Abundance Mass: 272.38196

Mono-Isotopic Molecular Masses:

  • C12N14: 272.1776300146
  • C13N14: 290.238017095
  • C12N15: 272.1776300146
  • C13N15: 290.238017095

InChI string: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

PubChem Compound (CID): 5757
CAS Registry number: 50-28-2
Sigma-Aldrich: E8875_SIGMA
ChEBI: CHEBI:16469
EPA DSSTox: 57773
KEGG Compound ID: D00105
LipidMAPS: LMST02010001
BioCyc: CPD-352
MMCD: cq_00648
MDL: MFCD00003693
PDB Compound ID: EST

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,