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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:52:16 UTC
Update Date2021-09-26 22:54:31 UTC
HMDB IDHMDB0245821
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Aminopicolinic acid
Description3-Aminopicolinic acid, also known as 3-aminopicolinate, 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 3-Aminopicolinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-aminopicolinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Aminopicolinic acid 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
3-AminopicolinateGenerator
Chemical FormulaC6H6N2O2
Average Molecular Weight138.126
Monoisotopic Molecular Weight138.042927441
IUPAC Name3-aminopyridine-2-carboxylic acid
Traditional Name3-aminopicolinic acid
CAS Registry NumberNot Available
SMILES
NC1=C(N=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)
InChI KeyBOOMHTFCWOJWFO-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
  • Aminopyridine
  • Vinylogous amide
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
logP0.23ALOGPS
logP-0.39ChemAxon
logS-0.48ALOGPS
pKa (Strongest Acidic)1.71ChemAxon
pKa (Strongest Basic)5.49ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area76.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.49 m³·mol⁻¹ChemAxon
Polarizability12.69 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]+123.89430932474
DeepCCS[M-H]-120.14630932474
DeepCCS[M-2H]-157.49330932474
DeepCCS[M+Na]+132.67430932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-123.532859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-126.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Aminopicolinic acidNC1=C(N=CC=C1)C(O)=O2696.6Standard polar33892256
3-Aminopicolinic acidNC1=C(N=CC=C1)C(O)=O1553.6Standard non polar33892256
3-Aminopicolinic acidNC1=C(N=CC=C1)C(O)=O1448.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Aminopicolinic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=CN=C1C(=O)O[Si](C)(C)C1618.6Semi standard non polar33892256
3-Aminopicolinic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=CN=C1C(=O)O[Si](C)(C)C1604.5Standard non polar33892256
3-Aminopicolinic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=CN=C1C(=O)O[Si](C)(C)C2238.7Standard polar33892256
3-Aminopicolinic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CN=C1C(=O)O)[Si](C)(C)C1686.5Semi standard non polar33892256
3-Aminopicolinic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CN=C1C(=O)O)[Si](C)(C)C1695.4Standard non polar33892256
3-Aminopicolinic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CN=C1C(=O)O)[Si](C)(C)C2014.5Standard polar33892256
3-Aminopicolinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1625.1Semi standard non polar33892256
3-Aminopicolinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1702.7Standard non polar33892256
3-Aminopicolinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1929.4Standard polar33892256
3-Aminopicolinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C(=O)O[Si](C)(C)C(C)(C)C2059.7Semi standard non polar33892256
3-Aminopicolinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C(=O)O[Si](C)(C)C(C)(C)C1992.1Standard non polar33892256
3-Aminopicolinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C(=O)O[Si](C)(C)C(C)(C)C2495.5Standard polar33892256
3-Aminopicolinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C(=O)O)[Si](C)(C)C(C)(C)C2071.5Semi standard non polar33892256
3-Aminopicolinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C(=O)O)[Si](C)(C)C(C)(C)C2076.9Standard non polar33892256
3-Aminopicolinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C(=O)O)[Si](C)(C)C(C)(C)C2194.4Standard polar33892256
3-Aminopicolinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2236.1Semi standard non polar33892256
3-Aminopicolinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2300.0Standard non polar33892256
3-Aminopicolinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2296.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopicolinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-007c-9800000000-0c55d195ff1598e38c672021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopicolinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopicolinic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopicolinic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopicolinic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopicolinic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopicolinic acid 10V, Positive-QTOFsplash10-00di-0900000000-a5be9f17292fe068f75e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopicolinic acid 20V, Positive-QTOFsplash10-00di-7900000000-ddeb06c76be2a5c074dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopicolinic acid 40V, Positive-QTOFsplash10-014i-9000000000-52dc4a3531a7955d81532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopicolinic acid 10V, Negative-QTOFsplash10-000l-7900000000-00ec1d47869ca5d248e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopicolinic acid 20V, Negative-QTOFsplash10-0006-9000000000-0ba9c53048a888159d8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopicolinic acid 40V, Negative-QTOFsplash10-0006-9000000000-e7c6e72c78972a1e80712021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID66470
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73836
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 ]