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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:33:59 UTC
Update Date2022-09-22 18:35:05 UTC
HMDB IDHMDB0341185
Secondary Accession NumbersNone
Metabolite Identification
Common NameNCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one
DescriptionNCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H22O5
Average Molecular Weight270.325
Monoisotopic Molecular Weight270.146723808
IUPAC Name6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methyl-2H-pyran-2-one
Traditional Name6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one
CAS Registry NumberNot Available
SMILES
CC(C)C(O)C(C)C(O)CC1=CC(O)=C(C)C(=O)O1
InChI Identifier
InChI=1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3
InChI KeyJQHCHMRMIDGIBW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Lactone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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
logP1.17ChemAxon
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.23 m³·mol⁻¹ChemAxon
Polarizability28.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54738509
PDB IDNot Available
ChEBI ID182209
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]