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Record Information
Version3.6
Creation Date2010-02-22 10:39:32 UTC
Update Date2016-02-11 01:26:10 UTC
HMDB IDHMDB13328
Secondary Accession NumbersNone
Metabolite Identification
Common NamePimelylcarnitine
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
HeptanedioylcarnitineHMDB
Pimelyl-L-carnitineHMDB
Chemical FormulaC14H25NO6
Average Molecular Weight303.3514
Monoisotopic Molecular Weight303.168187537
IUPAC Name(4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCC(O)=O
InChI Identifier
InChI=1S/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1
InChI KeyInChIKey=AUWRHMAICBSXMC-NSHDSACASA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Quaternary ammonium salt
  • Carboxylic acid salt
  • Carboxylic acid ester
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility0.019 mg/mLALOGPS
logP-0.84ALOGPS
logP-3ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.73 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity97.27 m3·mol-1ChemAxon
Polarizability32.37 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
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot Available
Normal
  • Not Applicable
details
UrineDetected and Quantified0.03 (0.01-0.11) 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 LinkHMDB13328
Metagene LinkHMDB13328
METLIN IDNot Available
PubChem Compound53481675
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available