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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:35 UTC
Update Date2022-03-07 02:52:52 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 has been detected, but not quantified in, fruits and potatos (Solanum tuberosum). This could make solamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Solamine.
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.97631661259
DarkChem[M-H]-150.15331661259
DeepCCS[M+H]+154.37530932474
DeepCCS[M-H]-151.27130932474
DeepCCS[M-2H]-188.10730932474
DeepCCS[M+Na]+163.7730932474
AllCCS[M+H]+159.632859911
AllCCS[M+H-H2O]+156.432859911
AllCCS[M+NH4]+162.632859911
AllCCS[M+Na]+163.532859911
AllCCS[M-H]-157.532859911
AllCCS[M+Na-2H]-159.232859911
AllCCS[M+HCOO]-161.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SolamineCN(C)CCCCNCCCCN(C)C1768.9Standard polar33892256
SolamineCN(C)CCCCNCCCCN(C)C1538.9Standard non polar33892256
SolamineCN(C)CCCCNCCCCN(C)C1549.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Solamine,1TMS,isomer #1CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C1750.7Semi standard non polar33892256
Solamine,1TMS,isomer #1CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C1773.0Standard non polar33892256
Solamine,1TBDMS,isomer #1CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C(C)(C)C2012.6Semi standard non polar33892256
Solamine,1TBDMS,isomer #1CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C(C)(C)C1970.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Solamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300000000-8bf56385a85d943f11d72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Solamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 10V, Positive-QTOFsplash10-014i-0390000000-862ad8ae18e5235c8d462016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 20V, Positive-QTOFsplash10-0uxr-2930000000-c23a3e71c1c438e05e692016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 40V, Positive-QTOFsplash10-0zfu-9500000000-1c81a1f0b97d8e8c4c172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 10V, Negative-QTOFsplash10-03di-0090000000-6cff1ca37982c26c53002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 20V, Negative-QTOFsplash10-03di-1290000000-d94f6beef116642517d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 40V, Negative-QTOFsplash10-00xr-9500000000-e302e2244cc5f737c81a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 10V, Positive-QTOFsplash10-014i-0290000000-43e7974707d761754a982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 20V, Positive-QTOFsplash10-0udi-5910000000-745f159d6a753f41c5902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 40V, Positive-QTOFsplash10-0zmi-9400000000-950e9f07e0d6b61bc88e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 10V, Negative-QTOFsplash10-03di-0090000000-6e34688f1a57a1d245522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 20V, Negative-QTOFsplash10-03di-0090000000-6e34688f1a57a1d245522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Solamine 40V, Negative-QTOFsplash10-01ow-9800000000-fbd5e0df01f32f71caf72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
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 IDC00054817
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 IDNot Available
Good Scents 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.. .