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Showing Compound 5-(14-Nonadecenyl)-1,3-benzenediol (FDB008337)

Record Information
Version1.0
Creation date2010-04-08 22:08:02 UTC
Update date2020-02-24 19:10:53 UTC
Primary IDFDB008337
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(14-Nonadecenyl)-1,3-benzenediol
Description5-(14-Nonadecenyl)-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-(14-Nonadecenyl)-1,3-benzenediol has been detected, but not quantified in, several different foods, such as common buckwheats (Fagopyrum esculentum), rice (Oryza sativa), amaranths (Amaranthus), wheats (Triticum), and sorghums (Sorghum bicolor). This could make 5-(14-nonadecenyl)-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-(14-Nonadecenyl)-1,3-benzenediol.
CAS Number187523-39-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.6e-05 g/LALOGPS
logP9.36ALOGPS
logP9.52ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity119 m³·mol⁻¹ChemAxon
Polarizability49.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H42O2
IUPAC name5-[(14E)-nonadec-14-en-1-yl]benzene-1,3-diol
InChI IdentifierInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5+
InChI KeyKEAYVGHLOUCYNN-AATRIKPKSA-N
Isomeric SMILESCCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Average Molecular Weight374.5998
Monoisotopic Molecular Weight374.318480588
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-(14-Nonadecenyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00gs-4951000000-d0c2e2aea0435e9696dbSpectrum
Predicted GC-MS5-(14-Nonadecenyl)-1,3-benzenediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udj-9652140000-51847c0d9d91ff0da937Spectrum
Predicted GC-MS5-(14-Nonadecenyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019000000-19873b623cefb23758c62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fvi-3694000000-c72b2b73395bb7e758ce2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-5591000000-40538564595d12f8ff9c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-21b5e689ce9d7240d60c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-6d50841fa05c3e556b3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059x-2549000000-4f53d16c274e6df48d712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2129000000-5a9451b74da3cf53fd9e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9437000000-3966ca5fc888269d1c462021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9200000000-020467cc502e8a706ce82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-f8fe8813195ee4ac96a42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-6dffb8f3aac03ce8b9772021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5923000000-c3b4e1c654f8804f6ff52021-09-24View Spectrum
NMRNot Available
ChemSpider ID30776912
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31677
CRC / DFC (Dictionary of Food Compounds) IDCPK46-K:DGO75-M
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