Livestock Metabolome Database: Showing metabocard for 3-4-Diethylamino-1-methylbutylamino]-1-methoxynaphthalene (LMDB00842)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 18:58:00 UTC

Update Date

2016-08-01 19:17:56 UTC

Lmdb

LMDB00842

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-4-Diethylamino-1-methylbutylamino]-1-methoxynaphthalene

Description

Histamine, also known as histaminum or eramin, belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. Histamine exists in all living species, ranging from bacteria to plants to humans. In humans, histamine is involved in the intracellular signalling through histamine H2 receptor and histamine pathway. Histamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Histamine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1H-Imidazole-4-ethanamine	ChEBI
2-(4-Imidazolyl)ethylamine	ChEBI
2-(1H-Imidazol-4-yl)ethanamine	HMDB
2-(1H-Imidazol-4-yl)ethylamine	HMDB
2-(1H-Imidazol-5-yl)ethanamine	HMDB
2-(1H-Imidazol-5-yl)ethylamine	HMDB
2-(4-Imidazolyl)ethanamine	HMDB
2-Imidazol-4-yl-ethylamine	HMDB
2-Imidazol-4-ylethylamine	HMDB
4-(2-Aminoethyl)-1H-imidazole	HMDB
4-(2-Aminoethyl)imidazole	HMDB
4-Imidazoleethylamine	HMDB
5-Imidazoleethylamine	HMDB
b-Imidazolyl-4-ethylamine	HMDB
beta-Aminoethylglyoxaline	HMDB
beta-Aminoethylimidazole	HMDB
beta-Aminothethylglyoxaline	HMDB
beta-Imidazolyl-4-ethylamine	HMDB
Eramin	HMDB
Ergamine	HMDB
Ergotidine	HMDB
HSM	HMDB
2-(3H-Imidazol-4-yl)ethylamine	HMDB
Imidazole-4-ethylamine	HMDB
Β-imidazolyl-4-ethylamine	HMDB
Histamine	HMDB

Chemical Formula

C₅H₉N₃

Average Molecular Weight

111.1451

Monoisotopic Molecular Weight

111.079647303

IUPAC Name

2-(1H-imidazol-4-yl)ethan-1-amine

Traditional Name

histamine

CAS Registry Number

Not Available

SMILES

NCCC1=CNC=N1

InChI Identifier

InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

InChI Key

NTYJJOPFIAHURM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

2-arylethylamines

Alternative Parents

Substituents

2-arylethylamine
Aralkylamine
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:18295 )
aralkylamino compound (CHEBI:18295 )
Biogenic amines (C00388 )
Histamine (C00388 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.69	ALOGPS
logP	-0.7	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	31.66 m³·mol⁻¹	ChemAxon
Polarizability	12.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0f79-5910000000-9946e1707fcaf5562f88	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-00di-2910000000-8c243055df15d6ce8116	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-9710000000-bf79b524c104e1cc94ba	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0udi-2900000000-a40a3d0aed04ccfe9365	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-00dr-3910000000-44d8fb649d4e75eba66c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f79-5910000000-9946e1707fcaf5562f88	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-2910000000-8c243055df15d6ce8116	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9710000000-bf79b524c104e1cc94ba	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-2900000000-a40a3d0aed04ccfe9365	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00dr-3910000000-44d8fb649d4e75eba66c	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-2900000000-a40a3d0aed04ccfe9365	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00dr-3910000000-44d8fb649d4e75eba66c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-3de6a14d8a45af6c9d66	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-01ot-9600000000-06c58d75770dfd76aeab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00kf-9000000000-0135b8f0628e592abc22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000x-9000000000-6fccc177582b320a48ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-03di-1900000000-6cda8885da689473fb42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0002-9100000000-37450d9969c24ad44ad7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0002-9000000000-e9e368926d3146437e13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-015a-9000000000-f51ad8a8259595600938	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-00lu-9000000000-3e02d5b58a7c9f77ec53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-03di-0900000000-046407320168835599f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-03di-3900000000-29ccabc0b6f5396168f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-1900000000-6cda8885da689473fb42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9100000000-37450d9969c24ad44ad7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-e9e368926d3146437e13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-015a-9000000000-f51ad8a8259595600938	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00lu-9000000000-77394d92ed9170d75b98	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0900000000-046407320168835599f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-01ot-9400000000-a19fc5e555afd53dafe7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-982b635075f56f26d216	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0frx-9000000000-262a5d1ecfe104fb5771	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-9700000000-b06ddb1eb7ed3ddf4f69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-a93565f24c40eddb6cf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-71d70766bb4f9d3b13a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-2705dc2d177edbc4faa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-6900000000-9e9ebaae6f68b4c2d89d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-9d4fe74f18b21423615d	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-9d57c893be8c75ce8178	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details