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:

D-Carnitine image

View large 3D structure

Molecular Formula: C7 H16 N O3 +

Natural Isotopic Abundance Mass: 162.20684

Mono-Isotopic Molecular Masses:

  • C12N14: 162.1130183851
  • C13N14: 169.1365022497
  • C12N15: 163.1100532783
  • C13N15: 170.1335371429

InChI String: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

isomeric and canonical SMILES: C[N+](C)(C)CC(CC(=O)[O-])O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164920   213730   3770
PubChem Compound (CID):   288
KEGG: Compound ID   C00487
CAS Registry IDs:   461-06-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17126

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,