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:

L(-)-Carnitine image

View large 3D structure

Molecular Formula: C7 H15 N O3

Natural Isotopic Abundance Mass: 161.1989000000

Mono-Isotopic Molecular Masses:

  • C12N14: 161.105193353
  • C13N14: 168.128677218
  • C12N15: 162.102228246
  • C13N15: 169.1257121108

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

isomeric SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])O

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

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

PubChem Substance (SID):   85165027   154219   854194
PubChem Compound (CID):   10917
KEGG: Compound ID   C13951
CAS Registry IDs:   541-15-1   7634-98-2
PDB Chemical Component   152
Miscellaneous Databases and IDs:   EINECS 208-768-0

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,