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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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acetylcarnitine; (-)O-acetylcarnitine; acetyl-L-carnitine; levocarnitine acetyl; O-acetylcarnitine; (-)-acetylcarnitine; ALCAR; ALC; R-acetylcarnitine; Acetylcarnitine; (R)-Acetylcarnitine
Molecular Formula: C9 H17 N O4
Natural Isotopic Abundance Mass: 203.23558
Mono-Isotopic Molecular Masses:
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
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