Record Information
Version1.0
Creation date2010-04-08 22:10:41 UTC
Update date2019-11-26 03:08:22 UTC
Primary IDFDB013403
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLansiumarin A
DescriptionLansiumarin A belongs to the class of organic compounds known as psoralens. These 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. Lansiumarin A has been detected, but not quantified in, fruits. This could make lansiumarin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lansiumarin A.
CAS Number205115-73-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.91ALOGPS
logP4.2ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity99.39 m³·mol⁻¹ChemAxon
Polarizability37.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H20O5
IUPAC name9-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
InChI IdentifierInChI=1S/C21H20O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12H,1,4,6,10H2,2-3H3/b14-8+
InChI KeyXWVDCVZOOVTJKF-RIYZIHGNSA-N
Isomeric SMILESC\C(CCC(=O)C(C)=C)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
Average Molecular Weight352.3805
Monoisotopic Molecular Weight352.13107375
Classification
Description Belongs to the class of organic compounds known as psoralens. These 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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Acryloyl-group
  • Heteroaromatic compound
  • Furan
  • Enone
  • Alpha,beta-unsaturated ketone
  • Lactone
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLansiumarin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9265000000-4ef43dc2d9eaf2c26279Spectrum
Predicted GC-MSLansiumarin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0319000000-f4e8ee3e119a4574ba5f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5975000000-d4da7b21aeb6838801252016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9530000000-e97913dc90690bf0cdf02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0029000000-2a26d39398849818aac82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2495000000-a3bb96261201c0f096112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1920000000-1e5bb835f561756a65dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0097000000-9babbd03e2eebf16773a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2259000000-f01a094d82cc7525ba9a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2690000000-5042d46e4619ae6496572021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0092000000-890301eb498ad215f41c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-7491000000-16a2fc177da9cb9e34af2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fur-8591000000-7d2fbc2b5717301669c52021-09-23View Spectrum
NMRNot Available
ChemSpider ID9966973
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11792299
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34837
CRC / DFC (Dictionary of Food Compounds) IDLMX10-I:HVO99-P
EAFUS IDNot Available
Dr. Duke IDNot Available
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
No data available in table
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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