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Showing metabocard for Trimethylaminoacetone (HMDB0012296)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:22:31 UTC
Update Date2020-02-26 21:37:18 UTC
HMDB IDHMDB0012296
Secondary Accession Numbers
  • HMDB12296
Metabolite Identification
Common NameTrimethylaminoacetone
DescriptionTrimethylaminoacetone 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. Trimethylaminoacetone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trimethylaminoacetone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Trimethylaminoacetone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012296 (Trimethylaminoacetone)

  Mrv0541 02241203552D          

  8  7  0  0  0  0            999 V2000
   10.4972  -12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -12.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846  -11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7347  -11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222  -12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -11.8425    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7347  -13.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  1   7   1
M  END
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3D MOL for HMDB0012296 (Trimethylaminoacetone)

HMDB0012296
     RDKit          3D
Trimethylaminoacetone
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.9993    0.0730   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -0.3711    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -1.4087    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    0.4663   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.0348   -0.0994 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1343   -0.1753    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.0917   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -1.1540   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.1057   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -0.6114   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.0365    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.5335   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    0.4885   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    0.7805    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.8283    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -0.6468    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    1.0344   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    2.0498   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    1.0605   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.4267   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.0224   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -1.0375   -1.4790 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
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  CHG  1   5   1
M  END
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3D SDF for HMDB0012296 (Trimethylaminoacetone)

  Mrv0541 02241203552D          

  8  7  0  0  0  0            999 V2000
   10.4972  -12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -12.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846  -11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7347  -11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222  -12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -11.8425    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7347  -13.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0012296

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1

> <INCHI_KEY>
LFWNPKYGVKNNAB-UHFFFAOYSA-N

> <FORMULA>
C6H14NO

> <MOLECULAR_WEIGHT>
116.1815

> <EXACT_MASS>
116.107539075

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.573294711300273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-oxopropyl)azanium

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-4.164558319805079

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.768244966519287

> <JCHEM_PKA_STRONGEST_BASIC>
-8.475134482540318

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.5374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-oxopropyl)azanium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0012296 (Trimethylaminoacetone)

HMDB0012296
     RDKit          3D
Trimethylaminoacetone
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.9993    0.0730   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -0.3711    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -1.4087    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    0.4663   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.0348   -0.0994 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1343   -0.1753    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.0917   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -1.1540   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.1057   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -0.6114   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.0365    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.5335   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    0.4885   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    0.7805    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.8283    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -0.6468    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    1.0344   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    2.0498   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    1.0605   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.4267   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.0224   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -1.0375   -1.4790 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
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  CHG  1   5   1
M  END
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PDB for HMDB0012296 (Trimethylaminoacetone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.595 -23.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.445 -23.646   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.445 -20.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.985 -22.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.905 -22.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.135 -23.440   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      23.445 -22.106   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      21.905 -24.774   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    6    7                                                       
CONECT    6    1    5    8                                                  
CONECT    7    2    3    4    5                                             
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0012296 (Trimethylaminoacetone)

COMPND    HMDB0012296
HETATM    1  C1  UNL     1       2.999   0.073  -0.182  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.605  -0.371   0.109  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.504  -1.409   0.739  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.515   0.466  -0.382  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.803   0.035  -0.099  1.00  0.00           N1+
HETATM    6  C4  UNL     1      -1.134  -0.175   1.258  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.702   1.092  -0.599  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.099  -1.154  -0.871  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.044   1.106  -0.578  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.394  -0.611  -0.955  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.646  -0.036   0.711  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.648   1.534  -0.070  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.618   0.488  -1.507  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.463   0.780   1.755  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.050  -0.828   1.295  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.387  -0.647   1.884  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.830   1.034  -1.688  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.212   2.050  -0.269  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.677   1.061  -0.085  1.00  0.00           H  
HETATM   20  H12 UNL     1      -0.301  -1.427  -1.580  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.277  -2.022  -0.193  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.039  -1.037  -1.479  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5   12   13
CONECT    5    6    7    8
CONECT    6   14   15   16
CONECT    7   17   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0012296 (Trimethylaminoacetone)

CC(=O)C[N+](C)(C)C
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INCHI for HMDB0012296 (Trimethylaminoacetone)

InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2-Oxopropyl)trimethylammoniumHMDB, MeSH
AcetonyltrimethylammoniumHMDB
N,N,N-Trimethyl-2-oxo-1-propanaminiumHMDB
Acetonyltrimethylammonium hydroxideMeSH, HMDB
Chemical FormulaC6H14NO
Average Molecular Weight116.1815
Monoisotopic Molecular Weight116.107539075
IUPAC Nametrimethyl(2-oxopropyl)azanium
Traditional Nametrimethyl(2-oxopropyl)azanium
CAS Registry Number13429-97-5
SMILES
CC(=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1
InChI KeyLFWNPKYGVKNNAB-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
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Alpha-aminoketone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028921
KNApSAcK IDNot Available
Chemspider ID133796
KEGG Compound IDNot Available
BioCyc IDCPD-5621
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151806
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bremer J: Carnitine--metabolism and functions. Physiol Rev. 1983 Oct;63(4):1420-80. [PubMed:6361812 ]