AFCDB: Solamine (FDB003223)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:42 UTC

Update date

2020-02-24 19:10:42 UTC

Primary ID

FDB003223

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Solamine

Description

Solamine 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.

CAS Number

17232-87-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.24 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	18.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	69.75 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H29N3

IUPAC name

(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

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 Key

QUMHDXJIDPCZCB-UHFFFAOYSA-N

Isomeric SMILES

CN(C)CCCCNCCCCN(C)C

Average Molecular Weight

215.3788

Monoisotopic Molecular Weight

215.236147943

Classification

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 66.92%; H 13.57%; N 19.51%	DFC
Melting Point	Not Available
Boiling Point	Bp10 80-90° (bath)	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Solamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9300000000-8bf56385a85d943f11d7	Spectrum
Predicted GC-MS	Solamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0390000000-862ad8ae18e5235c8d46	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-2930000000-c23a3e71c1c438e05e69	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9500000000-1c81a1f0b97d8e8c4c17	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-6cff1ca37982c26c5300	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1290000000-d94f6beef116642517d3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-9500000000-e302e2244cc5f737c81a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0290000000-43e7974707d761754a98	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5910000000-745f159d6a753f41c590	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zmi-9400000000-950e9f07e0d6b61bc88e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-6e34688f1a57a1d24552	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-6e34688f1a57a1d24552	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ow-9800000000-fbd5e0df01f32f71caf7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

476341

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

547280

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31202

CRC / DFC (Dictionary of Food Compounds) ID

CTQ52-P:CTQ52-P

EAFUS ID

Not Available

Dr. Duke ID

SOLAMINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti bacterial	33282	A substance that kills or slows the growth of bacteria.	CHEBI
anti viral	22587	A substance that destroys or inhibits replication of viruses.	CHEBI

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Solamine (FDB003223)

Structure for FDB003223 (Solamine)