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Showing Compound Carnitine (FDB000571)

Record Information
Version1.0
Creation date2010-04-08 22:04:37 UTC
Update date2019-11-26 02:55:01 UTC
Primary IDFDB000571
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarnitine
DescriptionMalonyl-carnitin, also known as d,l-carnitine or carnitine chloride, is a member of the class of compounds known as carnitines. Carnitines are organic compounds containing the quaternary ammonium compound carnitine. Malonyl-carnitin is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Malonyl-carnitin can be synthesized from butyrate. Malonyl-carnitin 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, which makes malonyl-carnitin a potential biomarker for the consumption of this food product. Malonyl-carnitin can be found primarily in blood.
CAS Number461-06-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
D,L-CarnitineChEBI
L CarnitineMeSH
LevocarnitineMeSH
BicarnesineMeSH
Vitamin BTMeSH
L-CarnitineMeSH
3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide inner salt, 9CIdb_source
4-Amino-3-hydroxybutanoic acid trimethylbetainedb_source
b-Hydroxy-g-butyrotrimethylbetainedb_source
Novaindb_source
Predicted Properties
PropertyValueSource
Water Solubility5.33 g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H15NO3
IUPAC name3-hydroxy-4-(trimethylazaniumyl)butanoate
InChI IdentifierInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
InChI KeyPHIQHXFUZVPYII-UHFFFAOYSA-N
Isomeric SMILESC[N+](C)(C)CC(O)CC([O-])=O
Average Molecular Weight161.1989
Monoisotopic Molecular Weight161.105193351
Classification
Description Belongs to the class of organic compounds known as carnitines. These are organic compounds containing the quaternary ammonium compound carnitine.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 52.16%; H 9.38%; N 8.69%; O 29.78%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9100000000-cb5ff6f49357fa7dac62Spectrum
Predicted GC-MSCarnitine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9100000000-c15eaa190d1e28a4839aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-3bffd5143cf8b072299e2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-0900000000-e68f553bcb15d3ef5b472017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-c5b43723951af6da48cf2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-dd1b1a023937cdcb11af2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-114i-3900000000-9f24d3bc535736149e2a2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-632ef17d9dde385869902017-10-06View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBDS79-T:BDS79-T
EAFUS IDNot Available
Dr. Duke IDCARNITINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti anginal52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti coronary52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti ischemic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
hypocholesterolemicDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).