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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2010-02-22 10:31:35 UTC
Update Date2023-05-30 20:55:49 UTC
HMDB IDHMDB0013327
Secondary Accession Numbers
  • HMDB13327
Metabolite Identification
Common NameDodecanedioylcarnitine
DescriptionDodecanedioylcarnitine belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Dodecanedioylcarnitine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make dodecanedioylcarnitine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dodecanedioylcarnitine.
Structure
Data?1582753109
Synonyms
ValueSource
Dodecanedioyl-L-carnitineHMDB
(4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoic acidGenerator, HMDB
Chemical FormulaC19H35NO6
Average Molecular Weight373.4843
Monoisotopic Molecular Weight373.246437857
IUPAC Name(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/t16-/m0/s1
InChI KeyVJPIDPQNAYWULC-INIZCTEOSA-N
Chemical Taxonomy
Description 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
  • Tetraalkylammonium salt
  • Carboxylic acid salt
  • Carboxylic acid ester
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic salt
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP0.23ALOGPS
logP-0.74ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.73 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity120.27 m³·mol⁻¹ChemAxon
Polarizability42.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+182.930932474
DeepCCS[M-H]-180.54230932474
DeepCCS[M-2H]-213.53830932474
DeepCCS[M+Na]+188.99330932474
AllCCS[M+H]+199.232859911
AllCCS[M+H-H2O]+197.032859911
AllCCS[M+NH4]+201.232859911
AllCCS[M+Na]+201.732859911
AllCCS[M-H]-199.132859911
AllCCS[M+Na-2H]-200.332859911
AllCCS[M+HCOO]-201.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DodecanedioylcarnitineC[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O3924.2Standard polar33892256
DodecanedioylcarnitineC[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O2294.7Standard non polar33892256
DodecanedioylcarnitineC[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O2651.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dodecanedioylcarnitine,1TMS,isomer #1C[N+](C)(C)[C@H](CCC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O[Si](C)(C)C2721.1Semi standard non polar33892256
Dodecanedioylcarnitine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C2966.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dodecanedioylcarnitine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udu-4923000000-a154bc5c331818be6c352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecanedioylcarnitine GC-MS (1 TMS) - 70eV, Positivesplash10-0kg6-9651100000-a028599a313f979bf62d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecanedioylcarnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Positive-QTOFsplash10-0a4i-0009000000-3e1acdb507e9ea0bed212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Positive-QTOFsplash10-01ox-1901000000-0ce796d9a7f6dc972c762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Positive-QTOFsplash10-002f-5910000000-b3104bc8b814098038a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Negative-QTOFsplash10-0229-0049000000-af9ea5e851f5c78b6bc62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Negative-QTOFsplash10-03di-0195000000-1ffb5c6badf407048b272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Negative-QTOFsplash10-0bvl-9750000000-363b42559d69d68861142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Negative-QTOFsplash10-00di-0019000000-646f1847076aca5730c52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Negative-QTOFsplash10-03k9-7095000000-15b90c9e167876d824fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Negative-QTOFsplash10-0bvs-6940000000-a2621536122c72423dca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Positive-QTOFsplash10-08mi-1139000000-75b36155dd3d417001302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Positive-QTOFsplash10-03di-9045000000-cdf5880d7e96eec7b3bf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Positive-QTOFsplash10-01p9-9100000000-4dccd94e0c79b454d6e72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.19 (0.18-0.21) uMNewborn (0-30 days old)Not Available
Normal
details
BloodDetected and Quantified0.00-0.20 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.39 (0.28-0.49) uMInfant (0-1 year old)Not Available
Normal
details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
FecesDetected and Quantified2.06 +/- 2.2 nmol/g wet fecesAdult (>18 years old)Both
Normal
details
FecesDetected and Quantified1.36 +/- 0.76 nmol/g wet fecesAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified0.01-0.29 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified0.04(0.01-0.33) umol/mmol creatinineNewborn (0-30 days old)FemaleNormal details
UrineDetected and Quantified0.04(0.01-0.15) umol/mmol creatinineNewborn (0-30 days old)MaleNormal details
UrineDetected and Quantified0.02 (0.01-0.03) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029387
KNApSAcK IDNot Available
Chemspider ID30776710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481673
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available