P. aeruginosa Metabolome Database: Aminoacetaldehyde (PAMDB000964)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB000964

Identification

Name:

Aminoacetaldehyde

Description:

Aminoacetaldehyde is a member of the chemical class known as Alkylamines. These are organic compounds containing an alkylamine group.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

2,2-Diethoxy-Ethanamine
2,2-Diethoxyethanamine
2,2-Diethoxyethylamine
2-Aminoacetaldehyde
2-Aminoacetaldehyde diethyl acetal
a-Aminoacetaldehyde diethyl acetal
Acetaldehyde, amino-, diethyl acetal
Alpha-Aminoacetaldehyde diethyl acetal
Amino-Acetaldehyde
Aminoacetaldehyde diethyl acetal
b-Aminoacetaldehyde diethyl acetal
Beta-Aminoacetaldehyde diethyl acetal
Glycinaldehyde diethyl acetal
α-Aminoacetaldehyde diethyl acetal
β-Aminoacetaldehyde diethyl acetal

Chemical Formula:

C₂H₅NO

Average Molecular Weight:

59.0672

Monoisotopic Molecular Weight:

59.037113787

InChI Key:

LYIIBVSRGJSHAV-UHFFFAOYSA-N

InChI:

InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2

CAS number:

645-36-3

IUPAC Name:

2-aminoacetaldehyde

Traditional IUPAC Name:

aminoacetaldehyde

SMILES:

NCC=O

Chemical Taxonomy

Taxonomy Description

This compound 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

Organonitrogen compounds

Class

Amines

Sub Class

Primary amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Hydrocarbon derivative
Organooxygen compound
Primary aliphatic amine
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amino aldehyde (CHEBI:17628 )

Physical Properties

State:

Liquid

Charge:

Melting point:

-78 °C

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	540.0 mg/mL	ALOGPS
logP	-1.6	ALOGPS
logP	-1.3	ChemAxon
logS	0.96	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	7.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	15.08 m³·mol^-1	ChemAxon
Polarizability	5.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

alpha-Ketoglutarate + Oxygen + Taurine <> Aminoacetaldehyde + Carbon dioxide + Hydrogen ion + Sulfite + Succinic acid
Taurine + alpha-Ketoglutarate + Oxygen <> Sulfite + Aminoacetaldehyde + Succinic acid + Carbon dioxide
Taurine + Oxoglutaric acid + Oxygen > Hydrogen ion + Aminoacetaldehyde + Sulfite + Succinic acid + Carbon dioxide
Taurine + Oxoglutaric acid + Oxygen > Sulfite + Aminoacetaldehyde + Succinic acid + Carbon dioxide
Taurine + Oxoglutaric acid + Oxygen > Sulfite + Succinic acid + Aminoacetaldehyde + Carbon dioxide + Sulfite
Taurine + Oxoglutaric acid + Oxygen > Sulfite + Succinic acid + Carbon dioxide + Hydrogen ion + Aminoacetaldehyde + Sulfite

Pathways:

Sulfur metabolism pae00920
Taurine and hypotaurine metabolism pae00430

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-ce54a7a3349659499693	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9000000000-bec3be4e50f19f6b8251	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4adb9d6c5ef2478ae12a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c3e9c71018dc3213271a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-29ce7596ac1e0daaa5b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-722d2ceec96a4e65601a	View in MoNA

References

References:

Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. Pubmed: 18331064

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	17628
HMDB ID	Not Available
Pubchem Compound ID	363
Kegg ID	C06735
ChemSpider ID	356
Wikipedia ID	Not Available
BioCyc ID	CPD-1772
EcoCyc ID	CPD-1772
Ligand Expo	GLZ

Aminoacetaldehyde (PAMDB000964)

Structure for Aminoacetaldehyde (PAMDB000964)