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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-11 16:14:28 UTC
Update Date2021-09-14 15:46:59 UTC
HMDB IDHMDB0006794
Secondary Accession Numbers
  • HMDB06794
Metabolite Identification
Common Name5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate
Description5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 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 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate.
Structure
Data?1582752406
Synonyms
ValueSource
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinic acidGenerator
5-(beta-Carboxyethyl)-4,6-dihydroxypicolinateHMDB
5-(2-Carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylateGenerator, HMDB
Chemical FormulaC9H9NO6
Average Molecular Weight227.1709
Monoisotopic Molecular Weight227.042987025
IUPAC Name5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid
Traditional Name5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O
InChI Identifier
InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16)
InChI KeyPAKGMMKOUIXEKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridinecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dihydropyridinecarboxylic acid derivative
  • Dicarboxylic acid or derivatives
  • N-acylimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Enol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.13 g/LALOGPS
logP-0.38ALOGPS
logP-0.45ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.53ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area124.26 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.69 m³·mol⁻¹ChemAxon
Polarizability19.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,#12135.4565https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,#22101.024https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,#32052.4814https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,#12087.9678https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,#22143.8806https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,#32095.8699https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TMS,#12123.657https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,#12366.997https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,#22324.0059https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,#32308.8916https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,#12510.126https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,#22549.5105https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,#32535.3374https://arxiv.org/abs/1905.12712
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TBDMS,#12717.1394https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lu-5920000000-34db0eebe1998991028c2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00b9-6139200000-372ff3e14b1d8b8604e02017-10-06View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0490000000-b25973ab1bfbe54d95202017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0920000000-95ceef583dd5d99056382017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fki-8900000000-ea0ce6faafbf07ed0e5f2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0390000000-a8eaed9d1539e12b41ce2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bw9-1940000000-40880fc7ca5263df22be2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9500000000-b1845995bab276ba2f4d2017-09-01View 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 IDFDB024082
KNApSAcK IDNot Available
Chemspider ID35016024
KEGG Compound IDC05655
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available