BMRB

Biological Magnetic Resonance Data Bank


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

Acetyl-L-carnitine

Acetyl-L-carnitine bmse000464 - Data

Acetyl-L-carnitine synonyms

acetylcarnitine; (-)O-acetylcarnitine; acetyl-L-carnitine; levocarnitine acetyl; O-acetylcarnitine; (-)-acetylcarnitine; ALCAR; ALC; R-acetylcarnitine; Acetylcarnitine; (R)-Acetylcarnitine

Wikipedia:

Graphical representations:

Acetyl-L-carnitine image

View large 3D structure

Molecular Formula: C9 H17 N O4

Natural Isotopic Abundance Mass: 203.23558

Mono-Isotopic Molecular Masses:

  • C12N14: 203.1157580393
  • C13N14: 212.1459515795
  • C12N15: 204.1127929325
  • 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-/m1/s1

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

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

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate

PUBCHEM iupac TRADITIONAL NAME
(3R)-3-acetoxy-4-(trimethylammonio)butyrate

PUBCHEM iupac OPENEYE NAME
(3R)-3-acetoxy-4-(trimethylammonio)butanoate

PUBCHEM iupac CAS NAME
(3R)-3-acetyloxy-4-(trimethylammonio)butanoate

PubChem Substance (SID):   85165251   85164971   10486826
PubChem Compound (CID):   7045767
KEGG: Compound ID   n/a
CAS Registry IDs:   14992-62-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Biological Magnetic Resonance Data Bank (BMRB) bmse000142   NIST 1927145859

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