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Showing Compound Calystegin A3 (FDB017984)

Record Information
Version1.0
Creation date2010-04-08 22:13:26 UTC
Update date2019-11-26 03:15:30 UTC
Primary IDFDB017984
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalystegin A3
DescriptionCalystegin A3 belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Calystegin A3 has been detected, but not quantified in, several different foods, such as alcoholic beverages, eggplants (Solanum melongena), potatos (Solanum tuberosum), and sweet potatos (Ipomoea batatas). This could make calystegin A3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Calystegin A3.
CAS Number131580-36-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility660 g/LALOGPS
logP-1.2ALOGPS
logP-1.5ChemAxon
logS0.62ALOGPS
pKa (Strongest Acidic)12.23ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area72.72 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.97 m³·mol⁻¹ChemAxon
Polarizability15.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H13NO3
IUPAC name8-azabicyclo[3.2.1]octane-1,2,3-triol
InChI IdentifierInChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2
InChI KeyXOCBOVUINUHZJA-UHFFFAOYSA-N
Isomeric SMILESOC1CC2CCC(O)(N2)C1O
Average Molecular Weight159.183
Monoisotopic Molecular Weight159.089543287
Classification
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Piperidine
  • Cyclic alcohol
  • Pyrrolidine
  • 1,2-diol
  • Hemiaminal
  • Secondary alcohol
  • Alkanolamine
  • Secondary aliphatic amine
  • Polyol
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organonitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCalystegin A3, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9600000000-8716a965d8778f3af4e2Spectrum
Predicted GC-MSCalystegin A3, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05g0-8796000000-2c3e642d65a5e13ad791Spectrum
Predicted GC-MSCalystegin A3, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-66ce9f462f996bfa29a92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0900000000-39c60ef6243300c271a22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008c-9700000000-441e6ecf2707e07c317b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2900000000-99221f4a87e4f7a880e72016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-739daad75bcbde6f860c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003s-9600000000-f8acc278afb6c2427cca2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-bae995f985c28e19f14c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-58de0a69f664f93ddec72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-7900000000-2bbf3dd68e681c25d6942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-dfe272abd2e78480a7412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-2dab5f2997098526f8742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dv-8900000000-59405bec2f8d2a69c7992021-09-22View Spectrum
NMRNot Available
ChemSpider ID3684607
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4486820
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38593
CRC / DFC (Dictionary of Food Compounds) IDLDJ78-F:LDJ79-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00002282
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.