MiMeDB: Showing metabocard for ethylamine (MMDBc0054483)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:14:41 UTC

Update Date

2024-09-29 07:00:00 UTC

Metabolite ID

MMDBc0054483

Metabolite Identification

Common Name

ethylamine

Description

Ethylamine, also known as 1-aminoethane or ethanamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Ethylamine exists in all living organisms, ranging from bacteria to humans. Ethylamine is an ammonia and fishy tasting compound. Ethylamine can be found found in a few different foods, such as barley, apples, and corns and in a lower concentration in white cabbages, wild carrots, and cabbages. Ethylamine has also been detected, but not quantified, in several different foods, such as black elderberries, common grapes, french plantains, soy beans, and spinachs. Ethylamine is a uremic toxin. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. Ethylamine is component of normal human urine it has been suggested that this short aliphatic chain may play a significant role in the central nervous system disturbances observe during hepatic and renal disease especially when the blood brain barrier is compromised.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
1-Aminoethane	ChEBI
Aminoethane	ChEBI
ETHANAMINE	ChEBI
Aethylamine	HMDB
Ethyl amine	HMDB
Ethylamine solution	HMDB
Etilamina	HMDB
Etyloamina	HMDB
Monoethylamine	HMDB
Ethylamine hydrochloride	MeSH
Ethylamine hydrobromide	MeSH
Ethylamine, 14C-labeled	MeSH

Molecular Formula

C₂H₇N

Average Mass

45.0837

Monoisotopic Mass

45.057849229

IUPAC Name

ethanamine

Traditional Name

ethylamine

CAS Registry Number

Not Available

SMILES

CCN

InChI Identifier

InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3

InChI Key

QUSNBJAOOMFDIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:15862 )
a small molecule (ETHANAMINE )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	354 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.27	ChemAxon
logS	0.9	ALOGPS
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.67 m³·mol⁻¹	ChemAxon
Polarizability	5.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-9000000000-6aa6ace25db55efb49cc	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-033f05ec7cce649f8009	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-2639db170e818688d7ab	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-9200000000-0a455838aa5b351373a0	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03fr-9100000000-bee30c9a05e01b4aad87	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-02di-9100000000-bd259a9e5886b3b57cab	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-274e873dba0d4ad103b7	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-6e85adff9c6b1415c0c5	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-a836286cd9de57a2ad46	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-6ace2b096232f6eaf08e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-98a7d493e57f6a7cec1f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-52fc39e2fe2d45ff7588	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-e97e92727205304cdb09	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-e97e92727205304cdb09	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ffdcb547a0eba6bb26fd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-46fb6b0f3d2dcd71d159	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-46fb6b0f3d2dcd71d159	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-46fb6b0f3d2dcd71d159	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-e422139902e26a3df1fe	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Uremia	Increased	Association	Human Blood	HMDB	22626821

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	3	Human feces
Bacteria	Proteobacteria	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	1.53	0.23	uM	Adult (>18 years old)	Both	uremia	HMDB	22626821
Human Blood	Detected and Quantified	0.57	0.13	uM	Adult (>18 years old)	Both	Normal	HMDB	22626821
Human Urine	Detected but not Quantified				NULL	NULL	Normal	HMDB	19309105
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24029555

External Links

HMDB ID

HMDB0013231

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Ethylamine

METLIN ID

Not Available

PubChem Compound

6341

PDB ID

NEH

ChEBI ID

15862

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Mitchell SC, Zhang AQ, Smith RL: Ethylamine in human urine. Clin Chim Acta. 2000 Dec;302(1-2):69-78. doi: 10.1016/s0009-8981(00)00355-7. [PubMed:11074065 ]
Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]

Showing metabocard for ethylamine (MMDBc0054483)

MOL for #<Metabolite:0x00007f46c44904f0>

3D MOL for #<Metabolite:0x00007f46c44904f0>

3D SDF for #<Metabolite:0x00007f46c44904f0>

3D-SDF for #<Metabolite:0x00007f46c44904f0>

PDB for #<Metabolite:0x00007f46c44904f0>

3D PDB for #<Metabolite:0x00007f46c44904f0>

SMILES for #<Metabolite:0x00007f46c44904f0>

INCHI for #<Metabolite:0x00007f46c44904f0>

Structure for #<Metabolite:0x00007f46c44904f0>

3D Structure for #<Metabolite:0x00007f46c44904f0>