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: C29H50O2

Natural Isotopic Abundance Mass: 430.7061

Mono-Isotopic Molecular Masses:

  • C12N14: 430.3810808492
  • C13N14: 459.4783711454
  • C12N15: 430.3810808492
  • C13N15: 459.4783711454

InChI string: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

PubChem Compound (CID): 14985
CAS Registry number: 59-02-9 10191-41-0
Sigma-Aldrich: T1539_SIGMA
ChemBank: BPBio1_000362
ChEBI: CHEBI:18145
MMDB: 26032.4
EPA DSSTox: 26340
LipidMAPS: LMPR02020001
ZINC: ZINC04095858
PDSP: Prestwick_653
DrugBank: DB00163
KEGG Compound ID: C02477
MMCD: cq_01526
MDL: MFCD00072045
PDB Compound ID: VIT VIV

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,