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Showing Compound 5-(2-Heptadecenyl)-1,3-benzenediol (FDB017916)

Record Information
Version1.0
Creation date2010-04-08 22:13:23 UTC
Update date2019-11-26 03:15:25 UTC
Primary IDFDB017916
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(2-Heptadecenyl)-1,3-benzenediol
Description5-(2-Heptadecenyl)-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-(2-Heptadecenyl)-1,3-benzenediol has been detected, but not quantified in, several different foods, such as ryes (Secale cereale), bulgur, hard wheats (Triticum durum), barleys (Hordeum vulgare), and amaranths (Amaranthus). This could make 5-(2-heptadecenyl)-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(2-Heptadecenyl)-1,3-benzenediol.
CAS Number94751-34-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00018 g/LALOGPS
logP8.88ALOGPS
logP8.63ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)9.18ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity109.79 m³·mol⁻¹ChemAxon
Polarizability45.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H38O2
IUPAC name5-[(2E)-heptadec-2-en-1-yl]benzene-1,3-diol
InChI IdentifierInChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15+
InChI KeyBPEIRDYFAYZUNF-FOCLMDBBSA-N
Isomeric SMILESCCCCCCCCCCCCCC\C=C\CC1=CC(O)=CC(O)=C1
Average Molecular Weight346.5466
Monoisotopic Molecular Weight346.28718046
Classification
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-MS5-(2-Heptadecenyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01p9-6941000000-2e4e7c347223940fee9fSpectrum
Predicted GC-MS5-(2-Heptadecenyl)-1,3-benzenediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05di-9613300000-5e25a553c2ee5386cbf2Spectrum
Predicted GC-MS5-(2-Heptadecenyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-(2-Heptadecenyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0119000000-db016e7a691f75d9b5972016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059b-2793000000-061ac89cba3c3a5ac6b12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9581000000-a63db9899e61c4d24a892016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-1ea34f46fa0d2d4678292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-70e5b49b12ca8ec51ed12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-2978000000-c7c21933b46a0fa88ed82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-62fefeb9b4d3130b419a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-7a6ee9201fbd25cce3032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-6943000000-4e5d278a72f6c551cdce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0019000000-47d83d97a532636d687c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-5719000000-ddedb6cce3e7581cdecf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-055f-9600000000-8ec113ca38a7b3a457952021-09-23View Spectrum
NMRNot Available
ChemSpider ID30777266
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6442330
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38531
CRC / DFC (Dictionary of Food Compounds) IDLBS89-O:LBS92-K
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