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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:35 UTC
Update Date2019-07-23 06:08:14 UTC
HMDB IDHMDB0031202
Secondary Accession Numbers
  • HMDB31202
Metabolite Identification
Common NameSolamine
DescriptionSolamine belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Solamine is a very strong basic compound (based on its pKa). Outside of the human body, solamine has been detected, but not quantified in, fruits and potato. This could make solamine a potential biomarker for the consumption of these foods.
Structure
Data?1563862094
Synonyms
ValueSource
4,4'-Bis(dimethylamino)dibutylamine, 8ciHMDB
N'-[4-(dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine, 9ciHMDB
Chemical FormulaC12H29N3
Average Molecular Weight215.3788
Monoisotopic Molecular Weight215.236147943
IUPAC Name(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine
Traditional Name(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine
CAS Registry Number17232-87-0
SMILES
CN(C)CCCCNCCCCN(C)C
InChI Identifier
InChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3
InChI KeyQUMHDXJIDPCZCB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Secondary amine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility3.24 g/LALOGPS
logP1.44ALOGPS
logP1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)10.83ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area18.51 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity69.75 m³·mol⁻¹ChemAxon
Polarizability29.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300000000-8bf56385a85d943f11d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-862ad8ae18e5235c8d46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-2930000000-c23a3e71c1c438e05e69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9500000000-1c81a1f0b97d8e8c4c17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-6cff1ca37982c26c5300Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1290000000-d94f6beef116642517d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9500000000-e302e2244cc5f737c81aSpectrum
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 IDFDB003223
KNApSAcK IDNot Available
Chemspider ID476341
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound547280
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .