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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:20:52 UTC
Update Date2017-12-07 21:15:21 UTC
HMDB IDHMDB0062496
Secondary Accession Numbers
  • HMDB62496
Metabolite Identification
Common NameMalonyl-Carnitin
DescriptionMalonyl-Carnitin, also known as D,L-Carnitine or CARNITINE chloride, is classified as a member of the Carnitines. Carnitines are organic compounds containing the quaternary ammonium compound carnitine. Malonyl-Carnitin is considered to be slightly soluble (in water) and acidic. Malonyl-Carnitin can be synthesized from butyrate. It is also a parent compound for other transformation products, including but not limited to, O-sebacoylcarnitine, O-(4,8-dimethylnonanoyl)carnitine, and O-(11-carboxyundecanoyl)carnitine. Malonyl-Carnitin can be found in Avocado
Structure
Thumb
Synonyms
ValueSource
D,L-CarnitineChEBI
LevocarnitineMeSH
BicarnesineMeSH
L CarnitineMeSH
L-CarnitineMeSH
Vitamin BTMeSH
Chemical FormulaC7H15NO3
Average Molecular Weight161.1989
Monoisotopic Molecular Weight161.105193351
IUPAC Name3-hydroxy-4-(trimethylazaniumyl)butanoate
Traditional Namecarnitine
CAS Registry Number461-06-3
SMILES
C[N+](C)(C)CC(O)CC([O-])=O
InChI Identifier
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
InChI KeyPHIQHXFUZVPYII-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as carnitines. These are organic compounds containing the quaternary ammonium compound carnitine.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentCarnitines
Alternative Parents
Substituents
  • Carnitine
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Fatty acid
  • Hydroxy acid
  • Tetraalkylammonium salt
  • 1,2-aminoalcohol
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Biofluid and excreta:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.33 g/lALOGPS
LogP-2.90ALOGPS
Predicted Properties
PropertyValueSource
logP-2.9ALOGPS
logP-4.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.49 m³·mol⁻¹ChemAxon
Polarizability16.76 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-cb5ff6f49357fa7dac62View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9100000000-c15eaa190d1e28a4839aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-3bffd5143cf8b072299eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-0900000000-e68f553bcb15d3ef5b47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-c5b43723951af6da48cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-dd1b1a023937cdcb11afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-114i-3900000000-9f24d3bc535736149e2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-632ef17d9dde38586990View in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
Not Available
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified46.8 (24.8) uMAdult (>18 years old)FemaleLate-onset preeclampsia details
BloodDetected and Quantified27.8 (20.0) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified50.65(14.14) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB000571
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound288
PDB IDNot Available
ChEBI ID17126
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available