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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:48 UTC
Update Date2022-03-07 02:54:21 UTC
HMDB IDHMDB0035086
Secondary Accession Numbers
  • HMDB35086
Metabolite Identification
Common NameBuntansin A
DescriptionBuntansin A belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Buntansin A has been detected, but not quantified in, citrus. This could make buntansin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Buntansin A.
Structure
Data?1563862663
Synonyms
ValueSource
7-Methoxycoumarin-6-carboxylic acidHMDB
BuntansinHMDB
7-Methoxy-2-oxo-2H-chromene-6-carboxylateGenerator
Chemical FormulaC11H8O5
Average Molecular Weight220.1782
Monoisotopic Molecular Weight220.037173366
IUPAC Name7-methoxy-2-oxo-2H-chromene-6-carboxylic acid
Traditional Name7-methoxy-2-oxochromene-6-carboxylic acid
CAS Registry Number52525-63-0
SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O
InChI Identifier
InChI=1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)
InChI KeyGQYZDAIERJIQDI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • O-methoxybenzoic acid or derivatives
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point237 - 239 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3703 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013713
KNApSAcK IDC00019803
Chemspider ID30777072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15627934
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1847591
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .