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Showing Compound Oxypeucedanin hydrate (FDB004979)

Record Information
Version1.0
Creation date2010-04-08 22:06:28 UTC
Update date2019-11-26 03:00:19 UTC
Primary IDFDB004979
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOxypeucedanin hydrate
DescriptionOxypeucedanin hydrate, also known as aviprin, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Oxypeucedanin hydrate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oxypeucedanin hydrate can be found in lemon, lime, and parsley, which makes oxypeucedanin hydrate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-(2,3-Dihydroxy-3-methyl-butoxy)-furo[3,2-g]chromen-7-onebiospider
4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-onebiospider
Oxypeucedanin hydratebiospider
Prangolarin hydratebiospider
Predicted PropertiesNot Available
Chemical FormulaC16H16O6
IUPAC name
InChI IdentifierInChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1
InChI KeyPEWFWDOPJISUOK-CYBMUJFWSA-N
Isomeric SMILESCC(C)(O)[C@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2
Average Molecular Weight304.2946
Monoisotopic Molecular Weight304.094688244
Classification
ClassificationNot classified
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
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/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1079000000-e046a67d02e4d31c66372016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9i-4292000000-536a94cbcec2379720ed2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-9870000000-a66c45f7305114ac483a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1089000000-42c322bece0886a92ae92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0290000000-eae034dad6d3bdea3f4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0910000000-f04b56832526e8ddbeb12016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID483513
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDOXYPEUCEDANIN-HYDRATE
BIGG IDNot Available
KNApSAcK IDC00035717
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 histaminic37956 Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists.DUKE
calcium antagonist48706 Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.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).