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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:38 UTC

Update Date

2023-02-21 17:16:12 UTC

HMDB ID

HMDB0002134

Secondary Accession Numbers

HMDB0060177
HMDB02134
HMDB60177

Metabolite Identification

Common Name

Aminoacetone

Description

Aminoacetone 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. Aminoacetone exists in all living species, ranging from bacteria to plants to humans. In humans, aminoacetone is involved in the metabolic disorder called the dimethylglycine dehydrogenase deficiency pathway. Aminoacetone has been detected, but not quantified in, several different foods, such as tindas (Citrullus lanatus var. fistulosus), wax apples (Eugenia javanica), breakfast cereal, mugworts (Artemisia vulgaris), and mammee apples (Mammea americana). This could make aminoacetone a potential biomarker for the consumption of these foods. Aminoacetone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Aminoacetone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₃H₇NO

Average Molecular Weight

73.0938

Monoisotopic Molecular Weight

73.052763851

IUPAC Name

1-aminopropan-2-one

Traditional Name

α-aminoacetone

CAS Registry Number

298-08-8

SMILES

CC(=O)CN

InChI Identifier

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

InChI Key

BCDGQXUMWHRQCB-UHFFFAOYSA-N

Chemical Taxonomy

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

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	112.793	31661259
DarkChem	[M-H]-	105.654	31661259
DeepCCS	[M+H]+	118.078	30932474
DeepCCS	[M-H]-	115.917	30932474
DeepCCS	[M-2H]-	151.741	30932474
DeepCCS	[M+Na]+	126.351	30932474
AllCCS	[M+H]+	120.8	32859911
AllCCS	[M+H-H2O]+	116.3	32859911
AllCCS	[M+NH4]+	125.1	32859911
AllCCS	[M+Na]+	126.3	32859911
AllCCS	[M-H]-	128.8	32859911
AllCCS	[M+Na-2H]-	134.4	32859911
AllCCS	[M+HCOO]-	140.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.76 minutes	32390414
Predicted by Siyang on May 30, 2022	8.0118 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	273.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	513.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	323.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	90.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	231.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	251.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	248.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	633.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	549.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	49.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	617.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	589.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	435.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	243.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminoacetone	CC(=O)CN	1164.2	Standard polar	33892256
Aminoacetone	CC(=O)CN	658.9	Standard non polar	33892256
Aminoacetone	CC(=O)CN	686.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminoacetone,1TMS,isomer #1	CC(=CN)O[Si](C)(C)C	991.1	Semi standard non polar	33892256
Aminoacetone,1TMS,isomer #1	CC(=CN)O[Si](C)(C)C	939.7	Standard non polar	33892256
Aminoacetone,1TMS,isomer #1	CC(=CN)O[Si](C)(C)C	1410.2	Standard polar	33892256
Aminoacetone,1TMS,isomer #2	C=C(CN)O[Si](C)(C)C	902.5	Semi standard non polar	33892256
Aminoacetone,1TMS,isomer #2	C=C(CN)O[Si](C)(C)C	928.9	Standard non polar	33892256
Aminoacetone,1TMS,isomer #2	C=C(CN)O[Si](C)(C)C	1399.4	Standard polar	33892256
Aminoacetone,1TMS,isomer #3	CC(=O)CN[Si](C)(C)C	954.2	Semi standard non polar	33892256
Aminoacetone,1TMS,isomer #3	CC(=O)CN[Si](C)(C)C	912.3	Standard non polar	33892256
Aminoacetone,1TMS,isomer #3	CC(=O)CN[Si](C)(C)C	1268.5	Standard polar	33892256
Aminoacetone,2TMS,isomer #1	CC(=CN[Si](C)(C)C)O[Si](C)(C)C	1162.6	Semi standard non polar	33892256
Aminoacetone,2TMS,isomer #1	CC(=CN[Si](C)(C)C)O[Si](C)(C)C	1116.7	Standard non polar	33892256
Aminoacetone,2TMS,isomer #1	CC(=CN[Si](C)(C)C)O[Si](C)(C)C	1182.5	Standard polar	33892256
Aminoacetone,2TMS,isomer #2	C=C(CN[Si](C)(C)C)O[Si](C)(C)C	1099.2	Semi standard non polar	33892256
Aminoacetone,2TMS,isomer #2	C=C(CN[Si](C)(C)C)O[Si](C)(C)C	1140.8	Standard non polar	33892256
Aminoacetone,2TMS,isomer #2	C=C(CN[Si](C)(C)C)O[Si](C)(C)C	1136.7	Standard polar	33892256
Aminoacetone,2TMS,isomer #3	CC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1188.5	Semi standard non polar	33892256
Aminoacetone,2TMS,isomer #3	CC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1141.1	Standard non polar	33892256
Aminoacetone,2TMS,isomer #3	CC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1169.1	Standard polar	33892256
Aminoacetone,3TMS,isomer #1	CC(=CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1374.0	Semi standard non polar	33892256
Aminoacetone,3TMS,isomer #1	CC(=CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1232.8	Standard non polar	33892256
Aminoacetone,3TMS,isomer #1	CC(=CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1217.5	Standard polar	33892256
Aminoacetone,3TMS,isomer #2	C=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1330.0	Semi standard non polar	33892256
Aminoacetone,3TMS,isomer #2	C=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1293.4	Standard non polar	33892256
Aminoacetone,3TMS,isomer #2	C=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1185.4	Standard polar	33892256
Aminoacetone,1TBDMS,isomer #1	CC(=CN)O[Si](C)(C)C(C)(C)C	1196.9	Semi standard non polar	33892256
Aminoacetone,1TBDMS,isomer #1	CC(=CN)O[Si](C)(C)C(C)(C)C	1161.6	Standard non polar	33892256
Aminoacetone,1TBDMS,isomer #1	CC(=CN)O[Si](C)(C)C(C)(C)C	1608.5	Standard polar	33892256
Aminoacetone,1TBDMS,isomer #2	C=C(CN)O[Si](C)(C)C(C)(C)C	1117.5	Semi standard non polar	33892256
Aminoacetone,1TBDMS,isomer #2	C=C(CN)O[Si](C)(C)C(C)(C)C	1129.9	Standard non polar	33892256
Aminoacetone,1TBDMS,isomer #2	C=C(CN)O[Si](C)(C)C(C)(C)C	1567.1	Standard polar	33892256
Aminoacetone,1TBDMS,isomer #3	CC(=O)CN[Si](C)(C)C(C)(C)C	1206.5	Semi standard non polar	33892256
Aminoacetone,1TBDMS,isomer #3	CC(=O)CN[Si](C)(C)C(C)(C)C	1150.3	Standard non polar	33892256
Aminoacetone,1TBDMS,isomer #3	CC(=O)CN[Si](C)(C)C(C)(C)C	1368.7	Standard polar	33892256
Aminoacetone,2TBDMS,isomer #1	CC(=CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1613.6	Semi standard non polar	33892256
Aminoacetone,2TBDMS,isomer #1	CC(=CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1532.8	Standard non polar	33892256
Aminoacetone,2TBDMS,isomer #1	CC(=CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1473.4	Standard polar	33892256
Aminoacetone,2TBDMS,isomer #2	C=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1515.8	Semi standard non polar	33892256
Aminoacetone,2TBDMS,isomer #2	C=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1538.7	Standard non polar	33892256
Aminoacetone,2TBDMS,isomer #2	C=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1451.5	Standard polar	33892256
Aminoacetone,2TBDMS,isomer #3	CC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1576.4	Semi standard non polar	33892256
Aminoacetone,2TBDMS,isomer #3	CC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1563.7	Standard non polar	33892256
Aminoacetone,2TBDMS,isomer #3	CC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1414.5	Standard polar	33892256
Aminoacetone,3TBDMS,isomer #1	CC(=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1980.4	Semi standard non polar	33892256
Aminoacetone,3TBDMS,isomer #1	CC(=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1861.1	Standard non polar	33892256
Aminoacetone,3TBDMS,isomer #1	CC(=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1613.9	Standard polar	33892256
Aminoacetone,3TBDMS,isomer #2	C=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1925.8	Semi standard non polar	33892256
Aminoacetone,3TBDMS,isomer #2	C=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1914.7	Standard non polar	33892256
Aminoacetone,3TBDMS,isomer #2	C=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1601.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminoacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9000000000-8a9ae47335e91a60428f	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminoacetone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

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

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria

Biospecimen Locations

Blood
Urine

Tissue Locations

Spleen

Pathways

Name	SMPDB/PathBank	KEGG
Glycine, serine and threonine metabolism	Not Available
Dimethylglycine Dehydrogenase Deficiency		Not Available
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)		Not Available
Sarcosinemia		Not Available
Non Ketotic Hyperglycinemia		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	60.0 +/- 20.0 uM	Adult (>18 years old)	Not Specified	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	1.97 (1.38-2.76) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Geigy Scientific ... West Cadwell, N.J... Basel, Switzerlan...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022860

KNApSAcK ID

Not Available

Chemspider ID

210

KEGG Compound ID

C01888

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17906

Food Biomarker Ontology

Not Available

VMH ID

AACT

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Turner, J. M. Aminoacetone production by microorganisms. Biochemical Journal (1966), 98(1), 7P.

Material Safety Data Sheet (MSDS)

Not Available

General References

Dutra F, Knudsen FS, Curi D, Bechara EJ: Aerobic oxidation of aminoacetone, a threonine catabolite: iron catalysis and coupled iron release from ferritin. Chem Res Toxicol. 2001 Sep;14(9):1323-9. [PubMed:11559049 ]
Karge E, Klinger W: [Effect of the pH value on the dissociation of the aminoketones delta-aminolevulinic acid and aminoacetone by extraction with ether and dichlormethane]. Z Med Lab Diagn. 1981;22(6):358-9. [PubMed:7342529 ]
Kazachkov M, Yu PH: A novel HPLC procedure for detection and quantification of aminoacetone, a precursor of methylglyoxal, in biological samples. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Sep 25;824(1-2):116-22. [PubMed:16046286 ]
Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Enzymes

Enzyme Details

1. Amine oxidase [flavin-containing] B

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:: MAOB
Uniprot ID:: P27338
Molecular weight:: 58762.475

Reactions

Aminoacetone + Water + Oxygen → Pyruvaldehyde + Ammonia + Hydrogen peroxide	details

Enzyme Details

2. Amine oxidase [flavin-containing] A

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:: MAOA
Uniprot ID:: P21397
Molecular weight:: 59681.27

Reactions

Aminoacetone + Water + Oxygen → Pyruvaldehyde + Ammonia + Hydrogen peroxide	details

Enzyme Details

3. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

4. Amiloride-sensitive amine oxidase [copper-containing]

General function:: Involved in copper ion binding
Specific function:: Catalyzes the degradation of compounds such as putrescine, histamine, spermine, and spermidine, substances involved in allergic and immune responses, cell proliferation, tissue differentiation, tumor formation, and possibly apoptosis. Placental DAO is thought to play a role in the regulation of the female reproductive function.
Gene Name:: ABP1
Uniprot ID:: P19801
Molecular weight:: 85377.1

Enzyme Details

5. Membrane primary amine oxidase

General function:: Involved in copper ion binding
Specific function:: Cell adhesion protein that participates in lymphocyte recirculation by mediating the binding of lymphocytes to peripheral lymph node vascular endothelial cells in an L-selectin-independent fashion. Has a monoamine oxidase activity. May play a role in adipogenesis.
Gene Name:: AOC3
Uniprot ID:: Q16853
Molecular weight:: 84621.27

Reactions

Aminoacetone + Water + Oxygen → Pyruvaldehyde + Ammonia + Hydrogen peroxide	details

Enzyme Details

6. Retina-specific copper amine oxidase

General function:: Involved in copper ion binding
Specific function:: Has a monoamine oxidase activity with substrate specificity for 2-phenylethylamine and tryptamine. May play a role in adipogenesis. May be a critical modulator of signal transmission in retina.
Gene Name:: AOC2
Uniprot ID:: O75106
Molecular weight:: 80515.11

Reactions

Aminoacetone + Water + Oxygen → Pyruvaldehyde + Ammonia + Hydrogen peroxide	details

Showing metabocard for Aminoacetone (HMDB0002134)

MOL for HMDB0002134 (Aminoacetone)

3D MOL for HMDB0002134 (Aminoacetone)

3D SDF for HMDB0002134 (Aminoacetone)

3D-SDF for HMDB0002134 (Aminoacetone)

PDB for HMDB0002134 (Aminoacetone)

3D PDB for HMDB0002134 (Aminoacetone)

SMILES for HMDB0002134 (Aminoacetone)

INCHI for HMDB0002134 (Aminoacetone)

Structure for HMDB0002134 (Aminoacetone)

3D Structure for HMDB0002134 (Aminoacetone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

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