You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version3.6
Creation Date2010-02-22 11:23:42 UTC
Update Date2016-02-11 01:26:11 UTC
HMDB IDHMDB13332
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxy-5, 8-tetradecadiencarnitine
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
3-Hydroxy-5E,8E-tetradecadiencarnitineHMDB
Chemical FormulaC21H37NO5
Average Molecular Weight383.5222
Monoisotopic Molecular Weight383.267173299
IUPAC Name(4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C\C=C\CC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
InChI Identifier
InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h10-13,18-19,23H,5-9,14-17H2,1-4H3/b11-10+,13-12+/t18?,19-/m0/s1
InChI KeyInChIKey=YLCGQCCCWXNFOA-YAAUQWKMSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Hydroxy fatty acid
  • Fatty acid ester
  • Beta-hydroxy acid
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Quaternary ammonium salt
  • Secondary alcohol
  • Carboxylic acid salt
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000702 mg/mLALOGPS
logP-0.62ALOGPS
logP-0.48ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.66 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity131.56 m3·mol-1ChemAxon
Polarizability45.53 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.003 (0.001-0.008) umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
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 IDFDB021866
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13332
Metagene LinkHMDB13332
METLIN IDNot Available
PubChem Compound53481683
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available