Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


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Molecular Formula: C5 H14 N O +

Natural Isotopic Abundance Mass: 104.1702114201

Mono-Isotopic Molecular Masses:

  • C12N14: 104.1075390767
  • C13N14: 109.1243132657
  • C12N15: 105.10402539
  • C13N15: 110.1213481589

InChI String: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

canonical SMILES: C[N+](C)(C)CCO

IUPAC: IUPAC systematic

IUPAC traditional: IUPAC openeye: IUPAC cas

PubChem Substance (SID):   85165089   149004   3414
PubChem Compound (CID):   305
KEGG: Compound ID   C00114
CAS Registry IDs:   67-48-1   62-49-7   139741-81-4
PDB Chemical Component   CHT
Miscellaneous Databases and IDs:   ChemIDplus 000062497   EINECS 200-535-1   CCRIS 5847   Beilstein Handbook Reference 3-04-00-00651

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,