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: C21H29O5F

Natural Isotopic Abundance Mass: 380.4503632

Mono-Isotopic Molecular Masses:

  • C12N14: 380.1999022414
  • C13N14: 401.2703538352
  • C12N15: 380.1999022414
  • C13N15: 401.2703538352

InChI string: InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

PubChem Compound (CID): 31378
CAS Registry number: 127-31-1
MMCD: cq_04114
EC Number: 204-833-2
CAS Registry number: 127-31-1
ChEBI: CHEBI:50885
KEGG Compound ID: C07004
LipidMAPS: LMST02030103

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,