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: C27H44O

Natural Isotopic Abundance Mass: 384.63766

Mono-Isotopic Molecular Masses:

  • C12N14: 384.3392160345
  • C13N14: 411.4297966551
  • C12N15: 384.3392160345
  • C13N15: 411.4297966551

InChI string: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

PubChem Compound (CID): 91477
CAS Registry number: 80868-58-2 601-57-0
Sigma-Aldrich: 26720_FLUKA
ChEBI: CHEBI:16175
ZINC: ZINC03861362
ChemIDplus: 000601570
ChemSpider: 82602
EINECS: 210-005-1
KEGG Compound ID: C00599
MMCD: cq_00424
MDL: MFCD00003663
PDB Compound ID: K2B

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,