aminoacetaldehyde (YMDB00771)

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Identification

YMDB ID

YMDB00771

Name

aminoacetaldehyde

Species

Saccharomyces cerevisiae

Strain

Baker's yeast

Description

2-Aminoacetaldehyde belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review very few articles have been published on 2-Aminoacetaldehyde.

Structure

MOL SDF PDB SMILES InChI

Synonyms

2-Aminoacetaldehyde
2-Aminoacetaldehyde diethyl acetal
2,2-Diethoxyethanamine
2,2-Diethoxyethylamine
Acetaldehyde, amino-, diethyl acetal
alpha-Aminoacetaldehyde diethyl acetal
Aminoacetaldehyde
Aminoacetaldehyde diethyl acetal
beta-Aminoacetaldehyde diethyl acetal
Ethanamine, 2,2-diethoxy-
Glycinaldehyde diethyl acetal

CAS number

645-36-3

Weight

Average: 59.0672
Monoisotopic: 59.037113787

InChI Key

LYIIBVSRGJSHAV-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-aminoacetaldehyde

Traditional IUPAC Name

aminoacetaldehyde

Chemical Formula

C₂H₅NO

SMILES

NCC=O

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

Organic oxygen compound
Organopnictogen compound
Organic oxide
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	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	540 g/L	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

Organoleptic Properties

Not Available

SMPDB Pathways

Sulfur metabolism

PW002483

KEGG Pathways

Sulfur metabolism	ec00920
Taurine and hypotaurine metabolism	ec00430

SMPDB Reactions

Taurine + Oxoglutaric acid + oxygen → Sulfite + Succinic acid + Carbon dioxide + hydron + aminoacetaldehyde

KEGG Reactions

Oxoglutaric acid + Taurine + oxygen → Sulfite + Carbon dioxide + hydron + aminoacetaldehyde + Succinic acid

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9000000000-ba95ebd8615ded7dbb11	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-ce54a7a3349659499693	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9000000000-bec3be4e50f19f6b8251	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4adb9d6c5ef2478ae12a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c3e9c71018dc3213271a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-29ce7596ac1e0daaa5b6	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-722d2ceec96a4e65601a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-9000000000-6a00a474ec6ab844cf72	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9000000000-57e8adc37b260800a729	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4ce6f494860891efd53b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-0d3d5066ba65a1714c21	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-0d3d5066ba65a1714c21	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-d015dddb40a9169b22df	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Herrgard, M. J., Swainston, N., Dobson, P., Dunn, W. B., Arga, K. Y., Arvas, M., Bluthgen, N., Borger, S., Costenoble, R., Heinemann, M., Hucka, M., Le Novere, N., Li, P., Liebermeister, W., Mo, M. L., Oliveira, A. P., Petranovic, D., Pettifer, S., Simeonidis, E., Smallbone, K., Spasic, I., Weichart, D., Brent, R., Broomhead, D. S., Westerhoff, H. V., Kirdar, B., Penttila, M., Klipp, E., Palsson, B. O., Sauer, U., Oliver, S. G., Mendes, P., Nielsen, J., Kell, D. B. (2008). "A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology." Nat Biotechnol 26:1155-1160.18846089
Hogan, D. A., Auchtung, T. A., Hausinger, R. P. (1999). "Cloning and characterization of a sulfonate/alpha-ketoglutarate dioxygenase from Saccharomyces cerevisiae." J Bacteriol 181:5876-5879.10482536

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	17628
HMDB ID	HMDB0248308
Pubchem Compound ID	69524
Kegg ID	C06735
ChemSpider ID	356
FOODB ID	Not Available
Wikipedia ID	Aminoacetaldehyde
BioCyc ID	Not Available

Enzymes

Protein Details

1. Alpha-ketoglutarate-dependent sulfonate dioxygenase

General function:: Involved in oxidoreductase activity
Specific function:: Acts as a alpha-ketoglutarate-dependent dioxygenase active on sulfonates. Although taurine is a poor substrate, a variety of other sulfonates are utilized, with the best natural substrates being isethionate and taurocholate
Gene Name:: JLP1
Uniprot ID:: Q12358
Molecular weight:: 46982.30078

Reactions

Structure for #<Compound:0xaf3d8c04>

Enzymes

Reactions