Showing metabocard for Imidazolelactic acid (BMDB0002320)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:03 UTC
Update Date2020-05-11 20:49:01 UTC
BMDB IDBMDB0002320
Secondary Accession Numbers
  • BMDB02320
Metabolite Identification
Common NameImidazolelactic acid
DescriptionImidazolelactic acid, also known as 1-imidazolelactate, belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Imidazolelactic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Imidazolelactic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Imidazolelactic acidChEBI
2-Hydroxy-3-(1H-imidazol-1-yl)propanoic acidChEBI
1-ImidazolelactateGenerator
2-Hydroxy-3-(1H-imidazol-1-yl)propanoateGenerator
ImidazolelactateGenerator
2-Hydroxy-3-[4-imidazolyl]-propanoateHMDB
2-Hydroxy-3-[4-imidazolyl]-propanoic acidHMDB
3-(Imidazol-1-yl)lactateGenerator, HMDB
Imidazolelactic acidMeSH
Chemical FormulaC6H8N2O3
Average Molecular Weight156.1393
Monoisotopic Molecular Weight156.053492132
IUPAC Name2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid
Traditional Name2-hydroxy-3-(imidazol-1-yl)propanoic acid
CAS Registry Number876-19-7
SMILES
OC(CN1C=CN=C1)C(O)=O
InChI Identifier
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)
InChI KeyJTYMXXCJQKGGFG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentImidazolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Imidazolyl carboxylic acid derivative
  • Alpha-hydroxy acid
  • Hydroxy acid
  • N-substituted imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP-1.7ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)6.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.03 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Placenta
  • Prostate Tissue
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Prostate TissueExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002320
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022962
KNApSAcK IDNot Available
Chemspider ID404046
KEGG Compound IDC05132
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6617
PubChem Compound459122
PDB IDNot Available
ChEBI ID70808
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available