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Showing metabocard for Adipostatin A (HMDB0031009)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:24 UTC
Update Date2019-07-23 06:07:50 UTC
HMDB IDHMDB0031009
Secondary Accession Numbers
  • HMDB31009
Metabolite Identification
Common NameAdipostatin A
DescriptionAdipostatin A, also known as cardol or PDR, 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. Adipostatin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, adipostatin a is found, on average, in the highest concentration in a few different foods, such as ryes, hard wheats, and common wheats and in a lower concentration in barley. adipostatin a has also been detected, but not quantified in, several different foods, such as cashew nuts, cereals and cereal products, ginkgo nuts, and mango. This could make adipostatin a a potential biomarker for the consumption of these foods. Resorcinol substituted at position 5 by a pentadecyl chain.
Structure
Data?1563862070
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-N-PentadecylresorcinolChEBI
5-PentadecylresorcinolChEBI
PDRChEBI
CardolKegg
5-Pentadecyl-1,3-benzenediolHMDB
5-Pentadecyl-resorcinolHMDB
5-Pentadecylbenzene-1,3-diolHMDB
Adipostatin aChEBI
Chemical FormulaC21H36O2
Average Molecular Weight320.5093
Monoisotopic Molecular Weight320.271530396
IUPAC Name5-pentadecylbenzene-1,3-diol
Traditional Namecardol
CAS Registry Number3158-56-3
SMILES
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3
InChI KeyKVVSCMOUFCNCGX-UHFFFAOYSA-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 Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point95.5 - 96 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00038 g/LALOGPS
logP8.18ALOGPS
logP8.1ChemAxon
logS-5.9ALOGPS
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 Count14ChemAxon
Refractivity99.48 m³·mol⁻¹ChemAxon
Polarizability42.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-7940000000-7322618d679b7a0eb236Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006t-9522300000-16bb864d729a6e4d99adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0119000000-3ba8c4123cd4a06af3f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-4943000000-fb76544b48dfc3e06a8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9730000000-a5f8429fd68846a36dc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-ccd816e6527bd31a5969Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019000000-adfc3560b213593fba3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbd-4593000000-07b7af1734da0163ac8bSpectrum
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 ID697
FooDB IDFDB002998
KNApSAcK IDC00002662
Chemspider ID69081
KEGG Compound IDC10809
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAdipostatin_A
METLIN IDNot Available
PubChem Compound76617
PDB IDNot Available
ChEBI ID2120
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .