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: C21H30O2

Natural Isotopic Abundance Mass: 314.4617

Mono-Isotopic Molecular Masses:

  • C12N14: 314.2245802072
  • C13N14: 335.295031801
  • C12N15: 314.2245802072
  • C13N15: 335.295031801

InChI string: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

PubChem Compound (CID): 5994
CAS Registry number: 8023-13-0 753497-20-0 8012-32-6 57-83-0 257630-50-5
Sigma-Aldrich: P0130_SIGMA
ChEBI: CHEBI:17026
EPA DSSTox: 33926
ChemBank: BSPBio_000614
HSDB: 3389
ZINC: ZINC03814383
PDSP: Prestwick_411
ChemIDplus: 000057830
EINECS: 200-350-6
CCRIS: 533
KEGG Compound ID: D00066
DTP/NCI: 64377
MMCD: cq_02367
MDL: MFCD00003658
PDB Compound ID: STR

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,