BMRB

Biological Magnetic Resonance Data Bank


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

(+-)-Acetylcarnitine

(+-)-Acetylcarnitine bmse000142 - Data bmst000206 - Theory

Acetylcarnitine synonyms

DL-O-Acetylcarnitine; Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate, DL-; Acetyl-DL-carnitine; 1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)- (9CI)

Wikipedia:

Graphical representations:

acetylcarnitine

View large 3D structure

Molecular Formula: C9H17NO4

Natural Isotopic Abundance Mass: 203.2355800000

Mono-Isotopic Molecular Masses:

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

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

IUPAC: 3-acetyloxy-4-trimethylammonio-butanoate

PubChem Compound (CID): 1
CAS Registry number: 870-77-9

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, https://www.nature.com/articles/sdata201773)