Showing metabocard for DL-Acetylcarnitine (BMDB0062647)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:09:19 UTC
Update Date2020-06-04 20:12:30 UTC
BMDB IDBMDB0062647
Secondary Accession Numbers
  • BMDB62647
Metabolite Identification
Common NameDL-Acetylcarnitine
DescriptionDL-Acetylcarnitine, also known as alcar or branigen, 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. Thus, DL-acetylcarnitine is considered to be a fatty ester lipid molecule. DL-Acetylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Acetyloxy)-4-(trimethylammonio)butanoateChEBI
Acetyl-DL-carnitineChEBI
AcetylcarnitineChEBI
DL-O-AcetylcarnitineChEBI
3-(Acetyloxy)-4-(trimethylammonio)butanoic acidGenerator
(+-)-AcetylcarnitineHMDB
(-)-AcetylcarnitineHMDB
(R)-AcetylcarnitineHMDB
Acetyl-carnitineHMDB
Acetyl-L-(-)-carnitineHMDB
Acetyl-L-carnitineHMDB
ALCARHMDB
L-Carnitine acetyl esterHMDB
L-O-AcetylcarnitineHMDB
Levocarnitine acetylHMDB
NicetileHMDB
O-Acetyl-L-carnitineHMDB
O-AcetylcarnitineHMDB
Acetylcarnitine, (R)-isomerHMDB
Carnitine, acetylHMDB
Acetyl L carnitineHMDB
MedosanHMDB
Sigma-tau brand OF acetyl L-carnitineHMDB
Acetyl carnitineHMDB
BranigenHMDB
Glaxo brand OF acetyl L-carnitineHMDB
Sigma tau brand OF acetyl L carnitineHMDB
Glaxo brand OF acetyl L carnitineHMDB
Chemical FormulaC9H17NO4
Average Molecular Weight203.2356
Monoisotopic Molecular Weight203.115758037
IUPAC Name3-(acetyloxy)-4-(trimethylazaniumyl)butanoate
Traditional Namealcar
CAS Registry Number870-77-9
SMILES
CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
InChI KeyRDHQFKQIGNGIED-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl carnitines
Alternative Parents
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.4ALOGPS
logP-4.4ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity72.64 m³·mol⁻¹ChemAxon
Polarizability20.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified37 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified39 +/- 2 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified37 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified41 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0240773
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021904
KNApSAcK IDNot Available
Chemspider ID21243783
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1
PDB IDNot Available
ChEBI ID73024
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
  2. Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff and John A. Ryals (2009). Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff and John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375?386. Metabolomics.