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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:54 UTC
Update Date2019-01-11 19:38:56 UTC
HMDB IDHMDB0029828
Secondary Accession Numbers
  • HMDB29828
Metabolite Identification
Common NameDihydrodioscorine
DescriptionDihydrodioscorine is found in root vegetables. Dihydrodioscorine is an alkaloid from the tubers of the famine food Dioscorea dumetoru
Structure
Data?1547235536
SynonymsNot Available
Chemical FormulaC13H21NO2
Average Molecular Weight223.3113
Monoisotopic Molecular Weight223.157228921
IUPAC Name4',5-dimethyl-5-azaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-6'-one
Traditional Name4',5-dimethyl-5-azaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-6'-one
CAS Registry Number96552-66-8
SMILES
CC1CC(=O)OC2(C1)CC1CCC2CN1C
InChI Identifier
InChI=1S/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3
InChI KeyKUBGFNFNLFGTGA-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzaspirodecane derivatives
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives
Alternative Parents
Substituents
  • Azaspirodecane
  • Delta valerolactone
  • Delta_valerolactone
  • Oxane
  • Piperidine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Lactone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 Solubility6.16 g/LALOGPS
logP1.85ALOGPS
logP1.34ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.75 m³·mol⁻¹ChemAxon
Polarizability25.23 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-054o-9500000000-13e4880f9cb3b47f8a15JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0690000000-c088c61fd4097401290eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1910000000-558174c740d8c5644c0fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3900000000-3bf763b5acb9cb8ed054JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0690000000-f97671b3daac12ac30f1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2980000000-b2b9751e4f1a5f0f7b5fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9600000000-d06f4e56af1d762dd797JSpectraViewer | MoNA
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
FoodDB IDFDB001040
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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.. .