Record Information
Version1.0
Creation date2011-09-21 01:54:57 UTC
Update date2015-07-21 06:59:43 UTC
Primary IDFDB029385
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-trans,4-cis-Decadienoylcarnitine
Description(4S)-4-[(2E,4Z)-Deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid (4S)-4-[(2E,4Z)-Deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(4S)-4-[(2E,4Z)-Deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.00021 g/LALOGPS
logP-0.73ALOGPS
logP-0.44ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity111.61 m³·mol⁻¹ChemAxon
Polarizability35.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H29NO4
IUPAC name(4S)-4-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate
InChI IdentifierInChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(18(2,3)4)13-14-16(19)20/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+/t15-/m0/s1
InChI KeyGDMITEPIMYKPHX-USKNYQQNSA-N
Isomeric SMILESCCCCC\C=C/C=C/C(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
Average Molecular Weight311.4165
Monoisotopic Molecular Weight311.209658421
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-7920000000-85fbf24061e8172ca0b5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xu-2495000000-8ea8efea088360bb6b6fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gvo-2900000000-ba83aaee9dfa15af89b6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-3af3463effa0acceaefaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0519000000-0dba4a1a2172b49a2e62JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0931000000-f80854e0aff8c7fcbc48JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r5-5900000000-d9a672d2ed50ac564c44JSpectraViewer
ChemSpider ID30776706
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481669
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13325
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