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: C28H44O

Natural Isotopic Abundance Mass: 396.64836

Mono-Isotopic Molecular Masses:

  • C12N14: 396.3392160345
  • C13N14: 424.4331514929
  • C12N15: 396.3392160345
  • C13N15: 424.4331514929

InChI string: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

PubChem Compound (CID): 5280793
CAS Registry number: 8017-28-5 50-14-6 31316-19-5 7489-18-1
Sigma-Aldrich: E8014_SIGMA
ChemBank: BSPBio_000380
ChEBI: CHEBI:28934
HSDB: 819
ChemIDplus: 000050146
ChemSpider: 4444351
EINECS: 200-014-9
NIAID: 088693
EPA DSSTox: 20233
LipidMAPS: LMST03010001
ZINC: ZINC04629876
PDSP: Prestwick_554
DrugBank: DB00153
MMCD: cq_03038
MDL: MFCD00166988
PDB Compound ID: D2V

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,