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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:31 UTC
Update Date2022-03-07 02:52:39 UTC
HMDB IDHMDB0030703
Secondary Accession Numbers
  • HMDB30703
Metabolite Identification
Common NameDhelwangin
DescriptionDhelwangin, also known as pogostone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on Dhelwangin.
Structure
Thumb
Synonyms
ValueSource
4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one, 9ciHMDB
PogostoneHMDB
Chemical FormulaC12H16O4
Average Molecular Weight224.253
Monoisotopic Molecular Weight224.104859
IUPAC Name4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one
Traditional Name4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one
CAS Registry Number23800-56-8
SMILES
CC(C)CCC(=O)C1=C(O)C=C(C)OC1=O
InChI Identifier
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
InChI KeyAJFJTORMMHWKFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyranone
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point41 - 41.6 °CNot Available
Boiling Point381.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2749 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.750 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002624
KNApSAcK IDC00054766
Chemspider ID13415784
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54695756
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1602141
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.. .