ContaminantDB: Imidazole-4-acetaldehyde

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:54:13 UTC

Update Date

2016-11-09 01:21:20 UTC

Accession Number

CHEM035583

Identification

Common Name

Imidazole-4-acetaldehyde

Class

Small Molecule

Description

Imidazole-4-acetaldehyde belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Imidazole-4-acetaldehyde is possibly soluble (in water) and a very strong basic compound (based on its pKa). Imidazole-4-acetaldehyde exists in all living organisms, ranging from bacteria to humans. Imidazole-4-acetaldehyde participates in a number of enzymatic reactions, within cattle. In particular, Imidazole-4-acetaldehyde can be converted into imidazoleacetic acid; which is catalyzed by the enzyme aldehyde dehydrogenase, mitochondrial. In addition, Imidazole-4-acetaldehyde can be biosynthesized from histamine; which is catalyzed by the enzyme amiloride-sensitive amine oxidase [copper-containing]. In cattle, imidazole-4-acetaldehyde is involved in the metabolic pathway called the histidine metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1H-Imidazole-4-acetaldehyde	ChEBI
Imidazole acetaldehyde	ChEBI
1H-Imidazole-5-acetaldehyde	HMDB
4-Imidazolylacetaldehyde	HMDB
Imidazole-4(or 5)-acetaldehyde	HMDB

Chemical Formula

C₅H₆N₂O

Average Molecular Mass

110.114 g/mol

Monoisotopic Mass

110.048 g/mol

CAS Registry Number

645-14-7

IUPAC Name

2-(1H-imidazol-5-yl)acetaldehyde

Traditional Name

1H-imidazole-5-acetaldehyde

SMILES

O=CCC1=CN=CN1

InChI Identifier

InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)

InChI Key

MQSRGWNVEZRLDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazoles

Alternative Parents

Substituents

Heteroaromatic compound
Imidazole
Alpha-hydrogen aldehyde
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

alpha-CH2-containing aldehyde (CHEBI:27398 )
imidazolylacetaldehyde (CHEBI:27398 )
a small molecule (IMIDAZOLE_ACETALDEHYDE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	229 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-0.75	ChemAxon
logS	0.32	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	6.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	29.27 m³·mol⁻¹	ChemAxon
Polarizability	10.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-1efd54ea7ec2b730f547	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3900000000-36122ec0895589b0d0bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9600000000-97998f328d9888613811	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-b240031657ec8c00b5b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-80a13fb75d777746ebc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-7900000000-2474bf70fe2a0a6443be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-675428a404b9d1b09c69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-7900000000-c4f61368cc3619bb7773	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-9e8c3dcfaaa09901cae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9000000000-6a5e80237e5580be2b3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-5900000000-ebd2d5c38315d4194499	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-9000000000-8c7dbf64d5cb9a0b87c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-ff96dfd23fb87b7cdc02	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum