Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2019-11-26 03:04:20 UTC
Primary IDFDB010938
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5,7-Dimethoxycoumarin
DescriptionCitropten 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). Citropten has been detected, but not quantified in, a few different foods, such as citrus, lemons (Citrus limon), and limes (Citrus aurantiifolia). This could make citropten a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Citropten.
CAS Number487-06-9
Structure
Thumb
Synonyms
SynonymSource
57-DimethoxycoumarinChEMBL, HMDB
5, 7-DimethoxycoumarinHMDB
5,7-Dimethoxy-2-benzopyroneHMDB
5,7-Dimethoxy-2H-1-benzo-pyran-2-oneHMDB
5,7-Dimethoxy-2H-1-benzopyran-2-oneHMDB
5,7-Dimethoxy-2H-chromen-2-oneHMDB
5,7-Dimethoxy-coumarinHMDB
5,7-DimethoxycoumarinHMDB
5,7-Dimethyloxy-2H-1-benzopyran-2-oneHMDB
CitrapteneHMDB
CitropteneHMDB
LimetinHMDB
LimettinHMDB, MeSH
OmphamurrayinMeSH, HMDB
CitroptenMeSH
Predicted PropertiesNot Available
Chemical FormulaC11H10O4
IUPAC name
InChI IdentifierInChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
InChI KeyNXJCRELRQHZBQA-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC)=C2C=CC(=O)OC2=C1
Average Molecular Weight206.1947
Monoisotopic Molecular Weight206.057908808
Classification
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
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.07%; H 4.89%; O 31.04%DFC
Melting PointMp 147°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data324 (e 15135) (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID2673
ChEMBL IDCHEMBL481049
KEGG Compound IDNot Available
Pubchem Compound ID2775
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32952
CRC / DFC (Dictionary of Food Compounds) IDGZJ39-P:FWN01-M
EAFUS IDNot Available
Dr. Duke IDCITROPTEN|LIMETTIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).