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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:25:27 UTC
Update Date2022-09-22 17:45:20 UTC
HMDB IDHMDB0253198
Secondary Accession NumbersNone
Metabolite Identification
Common NameHomarine
Description1-methylpyridin-1-ium-2-carboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 1-methylpyridin-1-ium-2-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Homarine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Homarine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1-Methylpyridin-1-ium-2-carboxylic acidGenerator
Picolinic acid N-methylbetaineMeSH
Chemical FormulaC7H7NO2
Average Molecular Weight137.138
Monoisotopic Molecular Weight137.047678469
IUPAC Name1-methylpyridin-1-ium-2-carboxylate
Traditional Name1-methylpyridin-1-ium-2-carboxylate
CAS Registry NumberNot Available
SMILES
C[N+]1=CC=CC=C1C([O-])=O
InChI Identifier
InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
InChI KeyBRTLKRNVNFIOPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • N-methylpyridinium
  • Pyridinium
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
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
logP-2.4ALOGPS
logP-3.6ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.03 m³·mol⁻¹ChemAxon
Polarizability13.27 ųChemAxon
Number of Rings1ChemAxon
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]+129.530932474
DeepCCS[M-H]-125.79830932474
DeepCCS[M-2H]-162.85330932474
DeepCCS[M+Na]+138.08730932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.732859911
AllCCS[M-H]-124.632859911
AllCCS[M+Na-2H]-126.232859911
AllCCS[M+HCOO]-128.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HomarineC[N+]1=CC=CC=C1C([O-])=O1676.2Standard polar33892256
HomarineC[N+]1=CC=CC=C1C([O-])=O1129.8Standard non polar33892256
HomarineC[N+]1=CC=CC=C1C([O-])=O1200.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Homarine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9800000000-6ae15f4de16d501aa5c92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homarine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 20V, Positive-QTOFsplash10-004i-9200000000-b0d8cc02008b5df342ee2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 10V, Positive-QTOFsplash10-000i-1900000000-302def29e1c2c06153ee2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 10V, Positive-QTOFsplash10-000i-0900000000-121ac0b50c4ed25429092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 30V, Positive-QTOFsplash10-004i-9000000000-44dd89c115fda7ef3e3f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 10V, Positive-QTOFsplash10-000i-1900000000-fcd08d6ef1eb8c4fbb4e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 0V, Positive-QTOFsplash10-000i-0900000000-03dba95fe35ed6258b522021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 30V, Positive-QTOFsplash10-004i-9000000000-a619c1473067bd188b452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 0V, Positive-QTOFsplash10-000i-0900000000-8d8d3fc4a0462491e0002021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 30V, Positive-QTOFsplash10-004i-9000000000-4b8c394b3c915e13efaa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homarine 40V, Positive-QTOFsplash10-0fb9-9000000000-aef5b6f4ac454f246a322021-09-20HMDB team, MONAView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3494
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]