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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:27 UTC
Update Date2023-02-21 17:18:52 UTC
HMDB IDHMDB0029610
Secondary Accession Numbers
  • HMDB29610
Metabolite Identification
Common NameAscladiol
DescriptionAscladiol belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on Ascladiol.
Structure
Data?1676999932
Synonyms
ValueSource
5-(2-Hydroxyethylidene)-4-(hydroxymethyl)-2(5H)-furanoneHMDB
5-(2-Hydroxyethylidene)-4-(hydroxymethyl)-2(5H)-furanone, 9ciHMDB
Chemical FormulaC7H8O4
Average Molecular Weight156.136
Monoisotopic Molecular Weight156.042258744
IUPAC Name(5E)-5-(2-hydroxyethylidene)-3-(hydroxymethyl)-2,5-dihydrofuran-2-one
Traditional Name(5E)-5-(2-hydroxyethylidene)-3-(hydroxymethyl)furan-2-one
CAS Registry Number32013-85-7
SMILES
OC\C=C1\OC(=O)C(CO)=C1
InChI Identifier
InChI=1S/C7H8O4/c8-2-1-6-3-5(4-9)7(10)11-6/h1,3,8-9H,2,4H2/b6-1+
InChI KeyLYJDVGNTDYPSTE-LZCJLJQNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Enol ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point65 - 66 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
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 IDFDB000777
KNApSAcK IDC00023992
Chemspider ID30776785
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750886
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1810581
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.. .