Showing Compound N-Acetylhistamine (FDB012595)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:15 UTC

Update date

2019-11-26 03:07:10 UTC

Primary ID

FDB012595

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Acetylhistamine

Description

N-Acetylhistamine belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. N-Acetylhistamine is a very strong basic compound (based on its pKa). N-Acetylhistamine has been detected, but not quantified in, green vegetables and spinachs. This could make N-acetylhistamine a potential biomarker for the consumption of these foods.

CAS Number

673-49-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2afw	biospider
4-(2-acetamidoethyl)imidazole	biospider
4-(2-acetylaminoethyl)imidazole	biospider
4-(b-Acetylaminoethyl)imidazole	Generator
4-(beta-Acetylaminoethyl)imidazole	biospider
4-(β-acetylaminoethyl)imidazole	Generator
a-N-Acetylhistamine	Generator
Acetamide, {n-[2-(1H-imidazol-4-yl)ethyl]-}	HMDB
Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)- (9CI)	biospider
Acetamide, N-(2-imidazol-4-ylethyl)-	biospider
Acetamide, N-(2-imidazol-4-ylethyl)- (8CI)	biospider
Acetamide, N-[2-(1H-imidazol-4-yl)ethyl]-	biospider
Acetylhistamine	biospider
AHN	biospider
alpha-N-Acetylhistamine	ChEBI
Imidazole C-4(5) deriv. 1	biospider
N-.omega.-acetylhistamine	biospider
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide	biospider
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (acd/name 4.0)	HMDB
N-(2-(Imidazol-4-yl)ethyl)acetamide	biospider
N-(2-Imidazol-4-ylethyl)-acetamide	HMDB
N-[2-(1H-Imidazol-4-yl)ethyl]-acetamide	HMDB
N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE	biospider
N-[2-(3H-imidazol-4-yl)ethyl]acetamide	biospider
N-Acetylhistamine	db_source
N-Omega-acetyl-histamine	HMDB
N-omega-acetylhistamine	biospider
N'-acetylhistamine	biospider
Nalpha-acetylhistamine	ChEBI
Nomega-acetylhistamine	biospider
Omega-N-acetylhistamine	ChEBI
α-N-acetylhistamine	Generator

Predicted Properties

Property	Value	Source
Water Solubility	2.22 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	-1.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	6.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.19 m³·mol⁻¹	ChemAxon
Polarizability	16.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H22N6O2

IUPAC name

bis(N-[2-(1H-imidazol-5-yl)ethyl]ethanimidic acid)

InChI Identifier

InChI=1S/2C7H11N3O/c2*1-6(11)9-3-2-7-4-8-5-10-7/h2*4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

InChI Key

YGZLECLYVAYZKA-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)NCCC1=CN=CN1.CC(=O)NCCC1=CNC=N1

Average Molecular Weight

306.3635

Monoisotopic Molecular Weight

306.180423978

Classification

Description

Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

N-acetyl-2-arylethylamines

Alternative Parents

Substituents

N-acetyl-2-arylethylamine
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 54.89%; H 7.24%; N 27.43%; O 10.44%	DFC
Melting Point	Mp 147-148°	DFC
Boiling Point	Not Available
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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-6ae58c4f45419d00949e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-6ae58c4f45419d00949e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0009000000-6ae58c4f45419d00949e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-e5cf9e2253b5b0b4d8a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-e5cf9e2253b5b0b4d8a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-e5cf9e2253b5b0b4d8a4	2016-08-03	View Spectrum