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Showing Compound (R)-Pabulenol (FDB012842)

Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2019-11-26 03:07:42 UTC
Primary IDFDB012842
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-Pabulenol
Description(R)-Pabulenol 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 (R)-Pabulenol has been detected, but not quantified in, herbs and spices. This could make (R)-pabulenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Pabulenol.
CAS Number33783-80-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.093 g/LALOGPS
logP2.48ALOGPS
logP2.13ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.26 m³·mol⁻¹ChemAxon
Polarizability28.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H14O5
IUPAC name4-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
InChI IdentifierInChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3
InChI KeyBVMOMQJYQYBMKL-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C(O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2
Average Molecular Weight286.2794
Monoisotopic Molecular Weight286.084123558
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
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Secondary alcohol
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-Pabulenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fxx-9150000000-83eef5abcd04c96baa6eSpectrum
Predicted GC-MS(S)-Pabulenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9523000000-57da62de4baa2a67cae4Spectrum
Predicted GC-MS(S)-Pabulenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1090000000-38cbb06aee5158540da62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9060000000-ba895dce46565858e3612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-8950000000-e7d66bdaf3ce7932a1782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0090000000-60b236208db167d1bfd22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0390000000-468c73fb40b3402ef8012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0910000000-1cdcb50d3a76b86adafc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-e44bb7427dc13eaa4dbe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2190000000-7363b86c692bda8e2d4f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-0940000000-230345c70a5a07c0d7f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-f6338cbb046e3739761d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-4090000000-587f96314f919e1b8dea2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-8980000000-1d64f5469a26b1bffd252021-09-23View Spectrum
NMRNot Available
ChemSpider ID446229
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID511358
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34438
CRC / DFC (Dictionary of Food Compounds) IDHMJ23-E:HMJ22-D
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
Processing...
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