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: C21H30O4

Natural Isotopic Abundance Mass: 346.4605

Mono-Isotopic Molecular Masses:

  • C12N14: 346.2144094514
  • C13N14: 367.2848610452
  • C12N15: 346.2144094514
  • C13N15: 367.2848610452

InChI string: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20+,21+/m1/s1

PubChem Compound (CID): 16219924
Sigma-Aldrich: R0500_SIGMA
ChemSpider: 17347237
MMCD: cq_03082
MDL: MFCD00003662

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,