Record Information
Version1.0
Creation date2011-09-21 00:22:44 UTC
Update date2019-11-26 03:21:06 UTC
Primary IDFDB022980
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTiglylcarnitine
DescriptionTiglylcarnitine 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, tiglylcarnitine is considered to be a fatty ester lipid molecule. Tiglylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number64681-36-3
Structure
Thumb
Synonyms
SynonymSource
3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoateChEBI
3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoic acidGenerator
Tiglyl-L-carnitineHMDB
3-{[(2e)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoateChEBI
3-{[(2e)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoic acidGenerator
Tiglyl-l-carnitinehmdb
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP-1.9ALOGPS
logP-2.7ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.32 m³·mol⁻¹ChemAxon
Polarizability25.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H21NO4
IUPAC name3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
InChI IdentifierInChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+
InChI KeyWURBQCVBQNMUQT-RMKNXTFCSA-N
Isomeric SMILESC\C=C(/C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Average Molecular Weight243.2994
Monoisotopic Molecular Weight243.147058165
Classification
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
  • Branched fatty acid
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
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-MSTiglylcarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9000000000-4ae822ead8e4331d0b41Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3890000000-658980fc0a49ff84c058Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-4910000000-e52343a18415b605fbdaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pir-9100000000-5d51d3482a8530d3a0c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3190000000-11ea39113a6ecfa2df67Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0544-7940000000-b85e0eef7f13db4025deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9000000000-2d79ca02f305f46eeb31Spectrum
NMRNot Available
ChemSpider ID17216200
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22833596
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02366
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference