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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:41:53 UTC
Update Date2021-09-26 22:55:54 UTC
HMDB IDHMDB0246680
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate
DescriptionMethyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review a small amount of articles have been published on Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 2-(1h-indole-3-carbonyl)thiazole-4-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 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
Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylic acidGenerator
Chemical FormulaC14H10N2O3S
Average Molecular Weight286.31
Monoisotopic Molecular Weight286.041213364
IUPAC Namemethyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
Traditional Namemethyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=CSC(=N1)C(=O)C1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3
InChI KeyKDDXOGDIPZSCTM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolecarboxylic acid derivative
  • Indole
  • Thiazolecarboxylic acid or derivatives
  • Aryl ketone
  • 2,4-disubstituted 1,3-thiazole
  • Substituted pyrrole
  • Benzenoid
  • Azole
  • Pyrrole
  • Heteroaromatic compound
  • Thiazole
  • Methyl ester
  • Vinylogous amide
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
Predicted Chromatographic Properties
Spectra
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 ID3857485
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4668801
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 ]