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

PubChem Compound (CID): 5753
CAS Registry number: 50-22-6
Sigma-Aldrich: C2505_SIGMA
ChEBI: CHEBI:16827
EPA DSSTox: 48169
ChemBank: BSPBio_000444
LipidMAPS: LMST02030186
KEGG Compound ID: C02140
MMCD: cq_01355
MDL: MFCD00037715
PDB Compound ID: C0R

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,