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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:30 -0600
Update Date	2015-09-08 17:48:30 -0600
Secondary Accession Numbers	ECMDB24022
Identification
Name:	L-Acetylcarnitine
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xa91ca378> Close
Synonyms:	Value Source (-)-Acetylcarnitine ChEBI (R)-Acetylcarnitine ChEBI Acetyl-L-(-)-carnitine ChEBI Acetyl-L-carnitine ChEBI L-Carnitine acetyl ester ChEBI L-O-Acetylcarnitine ChEBI O-Acetyl-(R)-carnitine ChEBI R-Acetylcarnitine ChEBI Branigen HMDB Levocarnitine acetyl HMDB Acetyl carnitine HMDB Carnitine, acetyl HMDB Alcar HMDB Acetyl L carnitine HMDB Acetylcarnitine, (R)-isomer HMDB Medosan HMDB ALC HMDB 3-(Acetyloxy)-4-(trimethylammonio)butanoate HMDB Acetyl-DL-carnitine HMDB Acetylcarnitine HMDB DL-O-Acetylcarnitine HMDB 3-(Acetyloxy)-4-(trimethylammonio)butanoic acid HMDB (+-)-Acetylcarnitine HMDB Acetyl-carnitine HMDB Nicetile HMDB O-Acetyl-L-carnitine HMDB O-Acetylcarnitine HMDB (3R)-3-Acetyloxy-4-(trimethylazaniumyl)butanoate HMDB C2 Carnitine HMDB L-Acetylcarnitine ChEBI
Chemical Formula:	C9H17NO4
Weight:	Average: 203.2356 Monoisotopic: 203.115758037
InChI Key:	RDHQFKQIGNGIED-UHFFFAOYSA-N
InChI:	InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
CAS number:	Not Available
IUPAC Name:	(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name:	acetyl-L-carnitine
SMILES:	CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Chemical Taxonomy
Description	belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acid esters
Direct Parent	Acyl carnitines
Alternative Parents	Dicarboxylic acids and derivatives Tetraalkylammonium salts Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
Substituents	Acyl-carnitine Dicarboxylic acid or derivatives Tetraalkylammonium salt Quaternary ammonium salt Carboxylic acid ester Carboxylic acid salt Carboxylic acid derivative Carboxylic acid Organic nitrogen compound Organooxygen compound Organonitrogen compound Organic salt Hydrocarbon derivative Organic oxide Organopnictogen compound Organic oxygen compound Carbonyl group Amine Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	O-acetylcarnitine (CHEBI:57589 ) O-acyl-L-carnitine (CHEBI:57589 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.35 g/L ALOGPS logP -2.4 ALOGPS logP -4.4 ChemAxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.09 ChemAxon pKa (Strongest Basic) -7 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 66.43 Ų ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 72.64 m³·mol⁻¹ ChemAxon Polarizability 20.82 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-00di-9100000000-c3bf4495e8c4abf714db View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated) splash10-000i-9200000000-e3a84538f1dadc72bc00 View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated) splash10-000i-9000000000-5d5d6858632925cf1c81 View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated) splash10-001i-9000000000-b7dbd311ea9af892ad91 View in MoNA LC-MS/MS LC-MS/MS Spectrum - , positive splash10-0pb9-3930000000-1af0468e51346890699f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0udi-0090000000-71230651236adb31fa6f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0f79-9050000000-2a63f200e23202870ebe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-000i-9000000000-e9262cbaff8cb4ad0ba6 View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 2D NMR [1H,13C] 2D NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 57589 HMDB ID HMDB0000201 Pubchem Compound ID 7045767 Kegg ID Not Available ChemSpider ID 5406074 Wikipedia ID Acetyl-L-carnitine BioCyc ID Not Available