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: C21H28O5

Natural Isotopic Abundance Mass: 360.44402

Mono-Isotopic Molecular Masses:

  • C12N14: 360.1936740093
  • C13N14: 381.2641256031
  • C12N15: 360.1936740093
  • C13N15: 381.2641256031

InChI string: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

PubChem Compound (CID): 222786
CAS Registry number: 53-06-5
Sigma-Aldrich: C2755_SIGMA
EPA DSSTox: 48582
BindingDB: 28362
KEGG Compound ID: D07749
LipidMAPS: LMST02030090
ZINC: ZINC04083557
NIH Clinical Collection: SAM001246882
MMCD: cq_00513
MDL: MFCD00003610

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,