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: C19H28O3

Natural Isotopic Abundance Mass: 304.42382

Mono-Isotopic Molecular Masses:

  • C12N14: 304.2038447651
  • C13N14: 323.2675866833
  • C12N15: 304.2038447651
  • C13N15: 323.2675866833

InChI string: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1

PubChem Compound (CID): 101850
CAS Registry number: 739-27-5
MMCD: cq_16222
MDL number: MFCD00067593
KEGG Compound ID: C14552
CAS Registry number: 739-27-5
ChemSpider: 92021
ZINC: ZINC06067790
ChemIDplus: 0000739275

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,