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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2012-09-11 23:50:45 UTC
Update Date2019-07-23 06:26:51 UTC
HMDB IDHMDB0038524
Secondary Accession Numbers
  • HMDB38524
Metabolite Identification
Common Name5-Tricosyl-1,3-benzenediol
Description5-Tricosyl-1,3-benzenediol is found in barley. 5-Tricosyl-1,3-benzenediol is a constituent of cereal grains.
Structure
Data?1563863211
Synonyms
ValueSource
5-N-TricosylresorcinolChEMBL
5-TricosylresorcinolHMDB
Chemical FormulaC29H52O2
Average Molecular Weight432.722
Monoisotopic Molecular Weight432.396730908
IUPAC Name5-tricosylbenzene-1,3-diol
Traditional Name5-tricosylbenzene-1,3-diol
CAS Registry Number70110-60-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3
InChI KeyOHTBGMREZYLZQD-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.4e-05 g/LALOGPS
logP10.15ALOGPS
logP11.66ChemAxon
logS-7.1ALOGPS
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 Count22ChemAxon
Refractivity136.28 m³·mol⁻¹ChemAxon
Polarizability59.44 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-3960000000-607d4efd2520776db847JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-03k9-9580030000-3b055628038b70b0266eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0011900000-d0e9fdff29d0239e6696JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-1598300000-f161b7f27a984ded5beeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-5696000000-6488543f72f8364dbcc8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-da51a0e14f537c9115f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-ae0f462b63285df7fbddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n0-1569400000-77c3fff44d1cf67df794JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0117 +/- 0.00650 uMAdult (>18 years old)Female
Normal
details
BloodDetected and Quantified0.00626 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified0.00645 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified0.0103 +/- 0.00460 uMAdult (>18 years old)Female
Normal
details
BloodDetected and Quantified0.007 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.011 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.013 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.0113 +/- 0.00600 uMAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID699
FoodDB IDFDB017907
KNApSAcK IDNot Available
Chemspider ID136953
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155462
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .