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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:54:37 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062634
Secondary Accession Numbers
  • HMDB62634
Metabolite Identification
Common Name(S)-carnitinium
Description(S)-carnitinium belongs to the class of organic compounds known as carnitines. These are organic compounds containing the quaternary ammonium compound carnitine (S)-carnitinium is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866339
SynonymsNot Available
Chemical FormulaC7H16NO3
Average Molecular Weight162.2068
Monoisotopic Molecular Weight162.113018383
IUPAC Name[(2S)-3-carboxy-2-hydroxypropyl]trimethylazanium
Traditional Name(S)-carnitinium
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CC(O)=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1
InChI KeyPHIQHXFUZVPYII-LURJTMIESA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carnitines. These are organic compounds containing the quaternary ammonium compound carnitine.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentCarnitines
Alternative Parents
Substituents
  • Carnitine
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Fatty acid
  • Hydroxy acid
  • Tetraalkylammonium salt
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.58 g/lALOGPS
LogP-2.75ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.8ALOGPS
logP-4.9ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.65 m³·mol⁻¹ChemAxon
Polarizability17.2 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
DarkChem[M+H]+135.73331661259
DarkChem[M-H]-132.40431661259
DeepCCS[M+H]+143.88130932474
DeepCCS[M-H]-141.95730932474
DeepCCS[M-2H]-175.33630932474
DeepCCS[M+Na]+149.79430932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+138.532859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-145.032859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-148.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-carnitinium[H][C@](O)(CC(O)=O)C[N+](C)(C)C2369.4Standard polar33892256
(S)-carnitinium[H][C@](O)(CC(O)=O)C[N+](C)(C)C1123.9Standard non polar33892256
(S)-carnitinium[H][C@](O)(CC(O)=O)C[N+](C)(C)C1323.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-carnitinium,1TMS,isomer #1C[N+](C)(C)C[C@H](CC(=O)O)O[Si](C)(C)C1343.9Semi standard non polar33892256
(S)-carnitinium,1TMS,isomer #2C[N+](C)(C)C[C@@H](O)CC(=O)O[Si](C)(C)C1329.7Semi standard non polar33892256
(S)-carnitinium,2TMS,isomer #1C[N+](C)(C)C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1400.1Semi standard non polar33892256
(S)-carnitinium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)C[N+](C)(C)C1552.4Semi standard non polar33892256
(S)-carnitinium,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@H](O)C[N+](C)(C)C1551.2Semi standard non polar33892256
(S)-carnitinium,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C1848.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-carnitinium GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-536725da5722f21418a02017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-carnitinium GC-MS (2 TMS) - 70eV, Positivesplash10-00dr-9130000000-455108a3e54a9eb188292017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-carnitinium 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 - (S)-carnitinium 10V, Positive-QTOFsplash10-01ox-0900000000-fe7021da394a248802122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-carnitinium 20V, Positive-QTOFsplash10-02bf-1900000000-a655a8313901692115f62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-carnitinium 40V, Positive-QTOFsplash10-00di-9200000000-3d86c3fcd4004bf677b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-carnitinium 10V, Positive-QTOFsplash10-03di-5900000000-b811d656ee8c40cbce4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-carnitinium 20V, Positive-QTOFsplash10-01p9-9200000000-664d5c24fd8a78a75d532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-carnitinium 40V, Positive-QTOFsplash10-0bt9-9000000000-373e172dffad6b4c9d2c2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160907
PDB IDDCK
ChEBI ID51453
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