Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:15 UTC
Primary IDFDB012133
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameXanthoxyletin
DescriptionIsolated from Zanthoxylum americanum (prickly ash). Xanthoxyletin is found in lemon, sweet orange, and herbs and spices.
CAS Number84-99-1
Structure
Thumb
Synonyms
SynonymSource
5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one,9CIdb_source
5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-onebiospider
Xanthoxylin Ndb_source
Xanthoxyloindb_source
Predicted PropertiesNot Available
Chemical FormulaC15H14O4
IUPAC name
InChI IdentifierInChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
InChI KeyJSJIIHRNDMLJGK-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C=CC(=O)OC2=CC2=C1C=CC(C)(C)O2
Average Molecular Weight258.2693
Monoisotopic Molecular Weight258.089208936
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.76%; H 5.46%; O 24.78%DFC
Melting PointMp 133°DFC
Boiling PointNot Available
Experimental Water Solubilitycold water]
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID59919
ChEMBL IDCHEMBL501358
KEGG Compound IDNot Available
Pubchem Compound ID66548
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33931
CRC / DFC (Dictionary of Food Compounds) IDHDM83-A:HDM83-A
EAFUS IDNot Available
Dr. Duke IDXANTHOXYLETIN
BIGG IDNot Available
KNApSAcK IDC00032520
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 / Bioactivities
DescriptorIDDefinitionReference
anti convulsant52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
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).