Showing Compound Aminoacetone (FDB022860)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:41 UTC

Update date

2019-11-26 03:21:06 UTC

Primary ID

FDB022860

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Aminoacetone

Description

Threonine dehydrogenase catalyzes the oxidation of threonine by NAD+ to glycine and acetyl-CoA (5), but when the ratio acetyl-CoA/CoA increases in nutritional deprivation (e.g., in diabetes) the enzyme produces AA. (Chem. Res. Toxicol., 14 (9), 1323 -1329, 2001); A substrate for SSAO (Semicarbazide-sensitive amine oxidase) converted to the toxic product methylglyoxyl); (Journal of Chromatography B Volume 824, Issues 1-2 , 25 September 2005, Pages 116-122 ) [HMDB]. Aminoacetone is found in many foods, some of which are garland chrysanthemum, towel gourd, rye, and black radish.

CAS Number

298-08-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-amino-(8CI,9ci)-2-propanone	HMDB
1-amino-(8CI,9CI)-2-propanone	hmdb
1-Amino-2-propanone	ChEBI
1-AMINO-propan-2-one	ChEBI
1-amino-PROPAN-2-one	ChEBI
1-Aminopropan-2-one	HMDB, MeSH
1-aminopropan-2-one	hmdb
alpha-Aminoacetone	HMDB
amino-(6CI)-2-propanone	HMDB
amino-2-Propanone	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	528 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.82	ChemAxon
logS	0.86	ALOGPS
pKa (Strongest Acidic)	17.3	ChemAxon
pKa (Strongest Basic)	7.84	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	19.55 m³·mol⁻¹	ChemAxon
Polarizability	7.71 Å³	ChemAxon
Number of Rings	0	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

C3H7NO

IUPAC name

1-aminopropan-2-one

InChI Identifier

InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3

InChI Key

BCDGQXUMWHRQCB-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)CN

Average Molecular Weight

73.0938

Monoisotopic Molecular Weight

73.052763851

Classification

Description

Belongs to the class of organic compounds known as alpha-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-amino ketones

Alternative Parents

Substituents

Alpha-aminoketone
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

propanone (CHEBI:17906 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Organ and components:

Spleen

Subcellular:

Mitochondria

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Aminoacetone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9000000000-8a9ae47335e91a60428f	Spectrum
Predicted GC-MS	Aminoacetone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-11399cdd8e4f4b0b0a0a	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-a82e70bf32acfda0125f	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b3cd82ec754798e33b8b	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-1c501c72ceda6ba07e56	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-d7cb45a11c770b6c8611	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kml-9000000000-b2494e27f62747d5ed80	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-8a5d09318bc9c06fc3ee	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-7443b05daf1ed122b62e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-0dbef78008e03c42333f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-bc974757d0839ce6b57c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-19b1c35a423800bd5ead	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-0c98bd36ab2e0978e815	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

210

ChEMBL ID

Not Available

KEGG Compound ID

C01888

Pubchem Compound ID

215

Pubchem Substance ID

Not Available

ChEBI ID

17906

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02134

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

38629

KNApSAcK ID

Not Available

HET ID

GLM

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

1-Amino-2-propanone

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis