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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:51:08 UTC
Update Date2022-03-07 02:55:48 UTC
HMDB IDHMDB0038531
Secondary Accession Numbers
  • HMDB38531
Metabolite Identification
Common 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 millets (Panicum miliaceum), amaranths (Amaranthus), tartary buckwheats (Fagopyrum tataricum), barleys (Hordeum vulgare), and triticales (X Triticosecale rimpaui). 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.
Structure
Data?1563863212
Synonyms
ValueSource
2-[(e)-Heptadec-5-enyl]benzene-1,3-diolHMDB
5-(2-Heptadecenyl)-1,3-benzenediol, 9ciHMDB
5-(2-Heptadecenyl)resorcinolHMDB
Chemical FormulaC23H38O2
Average Molecular Weight346.5466
Monoisotopic Molecular Weight346.28718046
IUPAC Name5-[(2E)-heptadec-2-en-1-yl]benzene-1,3-diol
Traditional Name5-[(2E)-heptadec-2-en-1-yl]benzene-1,3-diol
CAS Registry Number94751-34-5
SMILES
CCCCCCCCCCCCCC\C=C\CC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+191.96631661259
DarkChem[M-H]-196.18631661259
DeepCCS[M+H]+197.71930932474
DeepCCS[M-H]-195.36130932474
DeepCCS[M-2H]-228.31730932474
DeepCCS[M+Na]+204.00330932474
AllCCS[M+H]+196.532859911
AllCCS[M+H-H2O]+193.832859911
AllCCS[M+NH4]+199.032859911
AllCCS[M+Na]+199.732859911
AllCCS[M-H]-196.632859911
AllCCS[M+Na-2H]-198.732859911
AllCCS[M+HCOO]-201.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-(2-Heptadecenyl)-1,3-benzenediolCCCCCCCCCCCCCC\C=C\CC1=CC(O)=CC(O)=C13761.5Standard polar33892256
5-(2-Heptadecenyl)-1,3-benzenediolCCCCCCCCCCCCCC\C=C\CC1=CC(O)=CC(O)=C12873.6Standard non polar33892256
5-(2-Heptadecenyl)-1,3-benzenediolCCCCCCCCCCCCCC\C=C\CC1=CC(O)=CC(O)=C13021.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-(2-Heptadecenyl)-1,3-benzenediol,1TMS,isomer #1CCCCCCCCCCCCCC/C=C/CC1=CC(O)=CC(O[Si](C)(C)C)=C12951.9Semi standard non polar33892256
5-(2-Heptadecenyl)-1,3-benzenediol,2TMS,isomer #1CCCCCCCCCCCCCC/C=C/CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12898.6Semi standard non polar33892256
5-(2-Heptadecenyl)-1,3-benzenediol,1TBDMS,isomer #1CCCCCCCCCCCCCC/C=C/CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C13196.7Semi standard non polar33892256
5-(2-Heptadecenyl)-1,3-benzenediol,2TBDMS,isomer #1CCCCCCCCCCCCCC/C=C/CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C13372.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-6941000000-2e4e7c347223940fee9f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positivesplash10-05di-9613300000-5e25a553c2ee5386cbf22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 10V, Positive-QTOFsplash10-0002-0119000000-db016e7a691f75d9b5972016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 20V, Positive-QTOFsplash10-059b-2793000000-061ac89cba3c3a5ac6b12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 40V, Positive-QTOFsplash10-006x-9581000000-a63db9899e61c4d24a892016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 10V, Negative-QTOFsplash10-0002-0009000000-1ea34f46fa0d2d4678292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 20V, Negative-QTOFsplash10-0002-0009000000-70e5b49b12ca8ec51ed12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 40V, Negative-QTOFsplash10-00b9-2978000000-c7c21933b46a0fa88ed82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 10V, Negative-QTOFsplash10-0002-0009000000-62fefeb9b4d3130b419a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 20V, Negative-QTOFsplash10-0002-0009000000-7a6ee9201fbd25cce3032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 40V, Negative-QTOFsplash10-00di-6943000000-4e5d278a72f6c551cdce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 10V, Positive-QTOFsplash10-0002-0019000000-47d83d97a532636d687c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 20V, Positive-QTOFsplash10-0002-5719000000-ddedb6cce3e7581cdecf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2-Heptadecenyl)-1,3-benzenediol 40V, Positive-QTOFsplash10-055f-9600000000-8ec113ca38a7b3a457952021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017916
KNApSAcK IDNot Available
Chemspider ID30777266
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752392
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .