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:

(+-)-Acetylcarnitine image

View large 3D structure

Molecular Formula: C9 H17 N O4

Natural Isotopic Abundance Mass: 203.2355800000

Mono-Isotopic Molecular Masses:

  • C12N14: 203.115758039
  • C13N14: 212.14595158
  • C12N15: 204.112792932
  • C13N15: 213.1429864727

InChI String: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1

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

IUPAC: IUPAC systematic

IUPAC traditional: IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85164971   697490
PubChem Compound (CID):   1
KEGG: Compound ID   n/a
CAS Registry IDs:   870-77-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   n/a

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,