Record Information
Version1.0
Creation date2010-04-08 22:15:24 UTC
Update date2019-11-26 03:19:45 UTC
Primary IDFDB021008
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHeterophylol
DescriptionHeterophylol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Heterophylol has been detected, but not quantified in, fruits. This could make heterophylol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heterophylol.
CAS Number152841-81-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00078 g/LALOGPS
logP6.22ALOGPS
logP5.94ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity120.99 m³·mol⁻¹ChemAxon
Polarizability46.89 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC26H32O4
IUPAC name9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-en-1-yl)-6a,7,12,12a-tetrahydro-6H-5-oxatetraphen-3-ol
InChI IdentifierInChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3
InChI KeyVDNFSSVVXBUKRX-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC)=C2CC3C(CC2=C1CC=C(C)C)C(C)(C)OC1=C3C=CC(O)=C1
Average Molecular Weight408.5299
Monoisotopic Molecular Weight408.230059512
Classification
Description Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNot Available
Direct ParentNaphthopyrans
Alternative Parents
Substituents
  • Naphthopyran
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Tetralin
  • Naphthalene
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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-MSHeterophylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-1149000000-c2a0073e7b0316a5ba11Spectrum
Predicted GC-MSHeterophylol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-2041900000-af7de81e7707316cbf56Spectrum
Predicted GC-MSHeterophylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0016900000-d70570213dcb6e1dcc402015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-1159100000-1b81804d146d7fdf9e522015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-7196000000-50b6d67a7f7e9bbe6cf22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0001900000-20e1048f1f71db82967a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009800000-3a3081a048efdfbc879a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03k9-1009000000-24a57a9a8174e85ea4da2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-0007900000-93886434121dc693a2722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0196300000-5c7d6b776a32bd4ef1742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r0d-1039000000-bdc92ecf5599358322c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-150cf3642e69ed410a9d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0005900000-7c0f4a5f79e3a3344e792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-0009100000-52b17b5c0e376d23dca72021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID394455
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41126
CRC / DFC (Dictionary of Food Compounds) IDNJB01-B:NJB01-B
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