Back to Compounds

Showing Compound (E)-Suberenol (FDB002610)

Record Information
Version1.0
Creation date2010-04-08 22:05:27 UTC
Update date2020-02-24 19:10:34 UTC
Primary IDFDB002610
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-Suberenol
Description(E)-Suberenol belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one) (E)-Suberenol is found, on average, in the highest concentration within sweet oranges (Citrus sinensis) (E)-Suberenol has also been detected, but not quantified in, a few different foods, such as beverages, citrus, and fruits. This could make (e)-suberenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Suberenol.
CAS Number18529-47-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP2.58ALOGPS
logP2.17ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.01ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.2 m³·mol⁻¹ChemAxon
Polarizability27.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H16O4
IUPAC name6-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one
InChI IdentifierInChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-9,17H,1-3H3/b7-6+
InChI KeyLNFVZUMSDAIQDQ-VOTSOKGWSA-N
Isomeric SMILESCOC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)(C)O
Average Molecular Weight260.2851
Monoisotopic Molecular Weight260.104859
Classification
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Styrene
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Alcohol
  • Organooxygen compound
  • 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-Suberenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pbc-2090000000-f1f67906fae13514d85aSpectrum
Predicted GC-MS(E)-Suberenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y3-9063000000-606f4dc4ae4fe8b03793Spectrum
Predicted GC-MS(E)-Suberenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-0dcfb8508f37d53b3c642016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1190000000-6335bc3d17b732f4a2e02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hk9-3590000000-7b3c5905cedbf4d270922016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-7369b02948e950c741c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0190000000-baa0bfa88d0273e0c82b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0037-1960000000-4e52642469625aae183d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-888160bf850d1e1fc4832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1390000000-73d53533c2a36a2ba08a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0970000000-401a224c7a4fa7d273842021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-69c6490a00fe075edca32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5190000000-a40931428492a152278d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mp-4960000000-767af7d59de7f66847d42021-09-24View Spectrum
NMRNot Available
ChemSpider ID4524717
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5375166
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30690
CRC / DFC (Dictionary of Food Compounds) IDLLN76-B:CMR10-J
EAFUS IDNot Available
Dr. Duke IDSUBERENOL
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).