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Showing metabocard for Aminoacetone (HMDB0002134)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:38 UTC
Update Date2023-02-21 17:16:12 UTC
HMDB IDHMDB0002134
Secondary Accession Numbers
  • HMDB0060177
  • HMDB02134
  • HMDB60177
Metabolite Identification
Common NameAminoacetone
DescriptionAminoacetone 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
Data?1676999772
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002134 (Aminoacetone)


  Mrv0541 02231219222D          

  5  4  0  0  0  0            999 V2000
   17.8164   -7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   -6.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5310   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8164   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0002134 (Aminoacetone)

HMDB0002134
     RDKit          3D
Aminoacetone
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.5622   -0.2454   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.7212    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.8483    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.4408   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.8799   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.0079   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -1.3053   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.0535    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.1817   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.7000    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -0.8778   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.5222    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
M  END
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3D SDF for HMDB0002134 (Aminoacetone)


  Mrv0541 02231219222D          

  5  4  0  0  0  0            999 V2000
   17.8164   -7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   -6.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5310   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8164   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002134

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CN

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

> <INCHI_KEY>
BCDGQXUMWHRQCB-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.708546204014984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminopropan-2-one

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.8178500343333335

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.29553044103235

> <JCHEM_PKA_STRONGEST_BASIC>
7.843723577958538

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.5545

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-aminoacetone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002134 (Aminoacetone)

HMDB0002134
     RDKit          3D
Aminoacetone
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.5622   -0.2454   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.7212    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.8483    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.4408   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.8799   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.0079   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -1.3053   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.0535    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.1817   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.7000    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -0.8778   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.5222    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
M  END
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PDB for HMDB0002134 (Aminoacetone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      33.257 -14.424   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      35.925 -12.884   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      34.591 -12.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.924 -12.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.257 -12.884   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    3                                                            
CONECT    3    2    5                                                       
CONECT    4    5                                                            
CONECT    5    1    3    4                                                  
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0002134 (Aminoacetone)

COMPND    HMDB0002134
HETATM    1  C1  UNL     1      -1.562  -0.245  -0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.500   0.721   0.032  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.834   1.848   0.376  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.951   0.441  -0.027  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.278  -0.880  -0.432  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.938  -0.008  -1.306  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.245  -1.305  -0.184  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.407  -0.054   0.423  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.401   1.182  -0.729  1.00  0.00           H  
HETATM   10  H5  UNL     1       1.371   0.700   0.976  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.230  -0.878  -0.878  1.00  0.00           H  
HETATM   12  H7  UNL     1       1.256  -1.522   0.391  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5    9   10
CONECT    5   11   12
END
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SMILES for HMDB0002134 (Aminoacetone)

CC(=O)CN
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INCHI for HMDB0002134 (Aminoacetone)

InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Amino-2-propanoneChEBI
1-AMINO-propan-2-oneChEBI
1-amino-(8CI,9ci)-2-propanoneHMDB
1-Aminopropan-2-oneHMDB, MeSH
alpha-AminoacetoneHMDB
amino-(6CI)-2-propanoneHMDB
amino-2-PropanoneHMDB
AmmonioacetoneHMDB
Chemical FormulaC3H7NO
Average Molecular Weight73.0938
Monoisotopic Molecular Weight73.052763851
IUPAC Name1-aminopropan-2-one
Traditional Nameα-aminoacetone
CAS Registry Number298-08-8
SMILES
CC(=O)CN
InChI Identifier
InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
InChI KeyBCDGQXUMWHRQCB-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility528 g/LALOGPS
logP-1.3ALOGPS
logP-0.82ChemAxon
logS0.86ALOGPS
pKa (Strongest Acidic)17.3ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.55 m³·mol⁻¹ChemAxon
Polarizability7.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+112.79331661259
DarkChem[M-H]-105.65431661259
DeepCCS[M+H]+118.07830932474
DeepCCS[M-H]-115.91730932474
DeepCCS[M-2H]-151.74130932474
DeepCCS[M+Na]+126.35130932474
AllCCS[M+H]+120.832859911
AllCCS[M+H-H2O]+116.332859911
AllCCS[M+NH4]+125.132859911
AllCCS[M+Na]+126.332859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-140.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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 minutes32390414
Predicted by Siyang on May 30, 20228.0118 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.84 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid273.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid513.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid90.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid63.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid251.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid248.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)633.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid549.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid49.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid617.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate589.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA435.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water243.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AminoacetoneCC(=O)CN1164.2Standard polar33892256
AminoacetoneCC(=O)CN658.9Standard non polar33892256
AminoacetoneCC(=O)CN686.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminoacetone,1TMS,isomer #1CC(=CN)O[Si](C)(C)C991.1Semi standard non polar33892256
Aminoacetone,1TMS,isomer #1CC(=CN)O[Si](C)(C)C939.7Standard non polar33892256
Aminoacetone,1TMS,isomer #1CC(=CN)O[Si](C)(C)C1410.2Standard polar33892256
Aminoacetone,1TMS,isomer #2C=C(CN)O[Si](C)(C)C902.5Semi standard non polar33892256
Aminoacetone,1TMS,isomer #2C=C(CN)O[Si](C)(C)C928.9Standard non polar33892256
Aminoacetone,1TMS,isomer #2C=C(CN)O[Si](C)(C)C1399.4Standard polar33892256
Aminoacetone,1TMS,isomer #3CC(=O)CN[Si](C)(C)C954.2Semi standard non polar33892256
Aminoacetone,1TMS,isomer #3CC(=O)CN[Si](C)(C)C912.3Standard non polar33892256
Aminoacetone,1TMS,isomer #3CC(=O)CN[Si](C)(C)C1268.5Standard polar33892256
Aminoacetone,2TMS,isomer #1CC(=CN[Si](C)(C)C)O[Si](C)(C)C1162.6Semi standard non polar33892256
Aminoacetone,2TMS,isomer #1CC(=CN[Si](C)(C)C)O[Si](C)(C)C1116.7Standard non polar33892256
Aminoacetone,2TMS,isomer #1CC(=CN[Si](C)(C)C)O[Si](C)(C)C1182.5Standard polar33892256
Aminoacetone,2TMS,isomer #2C=C(CN[Si](C)(C)C)O[Si](C)(C)C1099.2Semi standard non polar33892256
Aminoacetone,2TMS,isomer #2C=C(CN[Si](C)(C)C)O[Si](C)(C)C1140.8Standard non polar33892256
Aminoacetone,2TMS,isomer #2C=C(CN[Si](C)(C)C)O[Si](C)(C)C1136.7Standard polar33892256
Aminoacetone,2TMS,isomer #3CC(=O)CN([Si](C)(C)C)[Si](C)(C)C1188.5Semi standard non polar33892256
Aminoacetone,2TMS,isomer #3CC(=O)CN([Si](C)(C)C)[Si](C)(C)C1141.1Standard non polar33892256
Aminoacetone,2TMS,isomer #3CC(=O)CN([Si](C)(C)C)[Si](C)(C)C1169.1Standard polar33892256
Aminoacetone,3TMS,isomer #1CC(=CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1374.0Semi standard non polar33892256
Aminoacetone,3TMS,isomer #1CC(=CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1232.8Standard non polar33892256
Aminoacetone,3TMS,isomer #1CC(=CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1217.5Standard polar33892256
Aminoacetone,3TMS,isomer #2C=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1330.0Semi standard non polar33892256
Aminoacetone,3TMS,isomer #2C=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1293.4Standard non polar33892256
Aminoacetone,3TMS,isomer #2C=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1185.4Standard polar33892256
Aminoacetone,1TBDMS,isomer #1CC(=CN)O[Si](C)(C)C(C)(C)C1196.9Semi standard non polar33892256
Aminoacetone,1TBDMS,isomer #1CC(=CN)O[Si](C)(C)C(C)(C)C1161.6Standard non polar33892256
Aminoacetone,1TBDMS,isomer #1CC(=CN)O[Si](C)(C)C(C)(C)C1608.5Standard polar33892256
Aminoacetone,1TBDMS,isomer #2C=C(CN)O[Si](C)(C)C(C)(C)C1117.5Semi standard non polar33892256
Aminoacetone,1TBDMS,isomer #2C=C(CN)O[Si](C)(C)C(C)(C)C1129.9Standard non polar33892256
Aminoacetone,1TBDMS,isomer #2C=C(CN)O[Si](C)(C)C(C)(C)C1567.1Standard polar33892256
Aminoacetone,1TBDMS,isomer #3CC(=O)CN[Si](C)(C)C(C)(C)C1206.5Semi standard non polar33892256
Aminoacetone,1TBDMS,isomer #3CC(=O)CN[Si](C)(C)C(C)(C)C1150.3Standard non polar33892256
Aminoacetone,1TBDMS,isomer #3CC(=O)CN[Si](C)(C)C(C)(C)C1368.7Standard polar33892256
Aminoacetone,2TBDMS,isomer #1CC(=CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1613.6Semi standard non polar33892256
Aminoacetone,2TBDMS,isomer #1CC(=CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1532.8Standard non polar33892256
Aminoacetone,2TBDMS,isomer #1CC(=CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1473.4Standard polar33892256
Aminoacetone,2TBDMS,isomer #2C=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1515.8Semi standard non polar33892256
Aminoacetone,2TBDMS,isomer #2C=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1538.7Standard non polar33892256
Aminoacetone,2TBDMS,isomer #2C=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1451.5Standard polar33892256
Aminoacetone,2TBDMS,isomer #3CC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1576.4Semi standard non polar33892256
Aminoacetone,2TBDMS,isomer #3CC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1563.7Standard non polar33892256
Aminoacetone,2TBDMS,isomer #3CC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1414.5Standard polar33892256
Aminoacetone,3TBDMS,isomer #1CC(=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1980.4Semi standard non polar33892256
Aminoacetone,3TBDMS,isomer #1CC(=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1861.1Standard non polar33892256
Aminoacetone,3TBDMS,isomer #1CC(=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1613.9Standard polar33892256
Aminoacetone,3TBDMS,isomer #2C=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1925.8Semi standard non polar33892256
Aminoacetone,3TBDMS,isomer #2C=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1914.7Standard non polar33892256
Aminoacetone,3TBDMS,isomer #2C=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1601.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aminoacetone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-8a9ae47335e91a60428f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminoacetone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 10V, Positive-QTOFsplash10-00di-9000000000-11399cdd8e4f4b0b0a0a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 20V, Positive-QTOFsplash10-05fr-9000000000-a82e70bf32acfda0125f2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 40V, Positive-QTOFsplash10-0a4i-9000000000-b3cd82ec754798e33b8b2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 10V, Negative-QTOFsplash10-00di-9000000000-1c501c72ceda6ba07e562015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 20V, Negative-QTOFsplash10-00di-9000000000-d7cb45a11c770b6c86112015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 40V, Negative-QTOFsplash10-0kml-9000000000-b2494e27f62747d5ed802015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 10V, Positive-QTOFsplash10-00di-9000000000-8a5d09318bc9c06fc3ee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 20V, Positive-QTOFsplash10-0a4i-9000000000-7443b05daf1ed122b62e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 40V, Positive-QTOFsplash10-0a4r-9000000000-0dbef78008e03c42333f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 10V, Negative-QTOFsplash10-00di-9000000000-bc974757d0839ce6b57c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 20V, Negative-QTOFsplash10-00di-9000000000-19b1c35a423800bd5ead2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetone 40V, Negative-QTOFsplash10-00dl-9000000000-0c98bd36ab2e0978e8152021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Mitochondria
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Spleen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified60.0 +/- 20.0 uMAdult (>18 years old)Not SpecifiedNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified1.97 (1.38-2.76) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022860
KNApSAcK IDNot Available
Chemspider ID210
KEGG Compound IDC01888
BioCyc IDNot Available
BiGG ID38629
Wikipedia Link1-Amino-2-propanone
METLIN ID6502
PubChem Compound215
PDB IDNot Available
ChEBI ID17906
Food Biomarker OntologyNot Available
VMH IDAACT
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceTurner, J. M. Aminoacetone production by microorganisms. Biochemical Journal (1966), 98(1), 7P.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 peroxidedetails
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 peroxidedetails
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 peroxidedetails
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 peroxidedetails