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Showing Compound Galegine (FDB004486)

Record Information
Version1.0
Creation date2010-04-08 22:06:16 UTC
Update date2019-11-26 03:00:03 UTC
Primary IDFDB004486
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGalegine
DescriptionGalegine is a member of the class of compounds known as organic sulfuric acids. Organic sulfuric acids are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH. Galegine is a bitter tasting compound found in tea, which makes galegine a potential biomarker for the consumption of this food product. Galegine is the compound with the formula HNC(NH2)2. It is a colourless solid that dissolves in polar solvents. It is a strong base that is used in the production of plastics and explosives. It is found in urine as a normal product of protein metabolism. Galegine is the functional group on the side chain of arginine .
CAS Number20284-78-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-(3-Methylbut-2-en-1-yl)guanidine; sulfateGenerator
N-(3-Methylbut-2-en-1-yl)guanidine; sulphateGenerator
N-(3-Methylbut-2-en-1-yl)guanidine; sulphuric acidGenerator
(3-Methyl-2-butenyl)guanidine sulfatebiospider
Galeginebiospider
Galegine sulfatebiospider
Guanidine, (3-methyl-2-butenyl)-, sulfatebiospider
Predicted Properties
PropertyValueSource
logP0.35ChemAxon
pKa (Strongest Basic)11.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.46 m³·mol⁻¹ChemAxon
Polarizability14.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H15N3O4S
IUPAC name2-(3-methylbut-2-en-1-yl)guanidine; sulfuric acid
InChI IdentifierInChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4)
InChI KeyIMNZDWZLEPDBAP-UHFFFAOYSA-N
Isomeric SMILESOS(O)(=O)=O.CC(C)=CCN=C(N)N
Average Molecular Weight225.266
Monoisotopic Molecular Weight225.078326673
Classification
Description Belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassOrganic sulfuric acids
Direct ParentOrganic sulfuric acids
Alternative Parents
Substituents
  • Sulfuric acid
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point62.5 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-47a6f8fa6cd28f9c56502016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-47a6f8fa6cd28f9c56502016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000000-47a6f8fa6cd28f9c56502016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-50989b99dcd78330b46f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-50989b99dcd78330b46f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0090000000-50989b99dcd78330b46f2016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC08303
Pubchem Compound ID88460
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDGALEGINE
BIGG IDNot Available
KNApSAcK IDC00001410
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
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti diabetic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti mitochondrialDUKE
hypoglycemic35526 A drug which lowers the blood glucose level.DUKE
toxic52209 A role played by the molecular entity or part thereof which causes the development of a pathological process.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).