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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:14:21 UTC
Update Date2019-07-23 06:18:14 UTC
HMDB IDHMDB0035283
Secondary Accession Numbers
  • HMDB35283
Metabolite Identification
Common Name1-(3,5-Dihydroxyphenyl)-2-pentadecanone
Description1-(3,5-Dihydroxyphenyl)-2-pentadecanone is found in cereals and cereal products. 1-(3,5-Dihydroxyphenyl)-2-pentadecanone is isolated from etiolated rice seedlings.
Structure
Data?1563862694
Synonyms
ValueSource
5-(2-Oxopentadecyl)-1,3-benzenediolHMDB
Chemical FormulaC21H34O3
Average Molecular Weight334.4929
Monoisotopic Molecular Weight334.250794954
IUPAC Name1-(3,5-dihydroxyphenyl)pentadecan-2-one
Traditional Name1-(3,5-dihydroxyphenyl)pentadecan-2-one
CAS Registry Number209901-15-5
SMILES
CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3
InChI KeyGOWOYXJBRFHPCM-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
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 Solubility0.0023 g/LALOGPS
logP6.77ALOGPS
logP6.92ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.17ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity100.12 m³·mol⁻¹ChemAxon
Polarizability42.05 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, Positivesplash10-0uk9-2910000000-049a64edc89982cac8cbJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-02t9-5390100000-2c4681858bd006289fdcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0119000000-46cda2c528566969e710JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i09-4923000000-2323b78dd7c7ec7e1a39JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9710000000-97b19542567bef008924JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0109000000-f018a89ad302fd624cc5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0629000000-4ebc6d0113a214697eadJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fs-4931000000-91646c23641143f57b17JSpectraViewer | MoNA
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
FoodDB IDFDB013945
KNApSAcK IDNot Available
Chemspider ID8720122
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10544731
PDB IDNot Available
ChEBI 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.. .