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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:51:57 UTC
Update Date2021-09-23 16:51:57 UTC
HMDB IDHMDB0302319
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylarctate B
DescriptionMethylarctate b, also known as methylarctic acid b, is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Methylarctate b is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methylarctate b can be found in burdock, which makes methylarctate b a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
Methyl 2-oxo-2-[5'-(prop-1-yn-1-yl)-[2,2'-bithiophene]-5-yl]acetic acidGenerator
Methylarctic acid bGenerator
Chemical FormulaC14H10O3S2
Average Molecular Weight290.357
Monoisotopic Molecular Weight290.007135566
IUPAC Namemethyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate
Traditional Namemethyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate
CAS Registry NumberNot Available
SMILES
COC(=O)C(=O)C1=CC=C(S1)C1=CC=C(S1)C#CC
InChI Identifier
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3
InChI KeyALURPXNWYGHPFR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBi- and oligothiophenes
Sub ClassNot Available
Direct ParentBi- and oligothiophenes
Alternative Parents
Substituents
  • Bithiophene
  • Aryl ketone
  • 2,5-disubstituted thiophene
  • Alpha-keto acid
  • Keto acid
  • Heteroaromatic compound
  • Methyl ester
  • Thiophene
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • 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
Predicted Chromatographic Properties
Spectra
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 IDFDB004118
KNApSAcK IDNot Available
Chemspider ID32702044
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 ReferencesNot Available