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Showing metabocard for 4-Trimethylammoniobutanal (HMDB0001345)

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-02-26 21:23:14 UTC
HMDB IDHMDB0001345
Secondary Accession Numbers
  • HMDB01345
Metabolite Identification
Common Name4-Trimethylammoniobutanal
Description4-Trimethylammoniobutanal, also known as trimethylaminobutyraldehyde, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-Trimethylammoniobutanal is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Trimethylammoniobutanal exists in all living organisms, ranging from bacteria to humans. Within humans, 4-trimethylammoniobutanal participates in a number of enzymatic reactions. In particular, glycine and 4-trimethylammoniobutanal can be biosynthesized from 3-hydroxy-N6,N6,N6-trimethyl-L-lysine through its interaction with the enzyme serine hydroxymethyltransferase, cytosolic. In addition, 4-trimethylammoniobutanal can be converted into 4-trimethylammoniobutanoic acid through its interaction with the enzyme 4-trimethylaminobutyraldehyde dehydrogenase. 4-Trimethylammoniobutanal is a substrate for Serine hydroxymethyltransferase (cytosolic), Serine hydroxymethyltransferase (mitochondrial), Aldehyde dehydrogenase (mitochondrial), Fatty aldehyde dehydrogenase, 4-4-Trimethylammoniobutanal dehydrogenase, Aldehyde dehydrogenase (dimeric NADP-preferring), Aldehyde dehydrogenase family 7 member A1, Aldehyde dehydrogenase 1A3 and Aldehyde dehydrogenase X (mitochondrial). In humans, 4-trimethylammoniobutanal is involved in carnitine synthesis.
Structure
Data?1582752194
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001345 (4-Trimethylammoniobutanal)


  Mrv0541 02231219042D          

  9  8  0  0  0  0            999 V2000
   -0.0361    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.0322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5951    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  1   2   1
M  END
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3D MOL for HMDB0001345 (4-Trimethylammoniobutanal)

HMDB0001345
     RDKit          3D
4-Trimethylammoniobutanal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.0665    0.3107   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.1147   -0.0829 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4145    1.3559    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -0.6731    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.6640    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.0123    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -0.7623    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.0318    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    0.9895   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.7250   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.6562   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    1.0679   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    2.1169   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.2713    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    1.7552    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.4493    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   -0.3353   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.7373   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.7464    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -1.6752    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -0.0304   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.0306    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.7619    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.8198    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.3826    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
M  CHG  1   2   1
M  END
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3D SDF for HMDB0001345 (4-Trimethylammoniobutanal)


  Mrv0541 02231219042D          

  9  8  0  0  0  0            999 V2000
   -0.0361    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.0322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5951    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0001345

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1

> <INCHI_KEY>
OITBLCDWXSXNCN-UHFFFAOYSA-N

> <FORMULA>
C7H16NO

> <MOLECULAR_WEIGHT>
130.208

> <EXACT_MASS>
130.123189139

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.687151604805475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(4-oxobutyl)azanium

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-4.127126153471745

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358391411732825

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950102153557849

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.515299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylaminobutyraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0001345 (4-Trimethylammoniobutanal)

HMDB0001345
     RDKit          3D
4-Trimethylammoniobutanal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.0665    0.3107   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.1147   -0.0829 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4145    1.3559    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -0.6731    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.6640    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.0123    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -0.7623    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.0318    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    0.9895   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.7250   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.6562   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    1.0679   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    2.1169   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.2713    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    1.7552    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.4493    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   -0.3353   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.7373   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.7464    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -1.6752    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -0.0304   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.0306    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.7619    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.8198    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.3826    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
M  CHG  1   2   1
M  END
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PDB for HMDB0001345 (4-Trimethylammoniobutanal)

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  C   UNK     0      -0.067   1.171   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.177  -0.060   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.111   0.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.528  -0.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.441  -1.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.911   1.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.454   1.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.791   0.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.776  -1.276   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5    6                                             
CONECT    3    1    7                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0001345 (4-Trimethylammoniobutanal)

COMPND    HMDB0001345
HETATM    1  C1  UNL     1      -1.066   0.311  -1.523  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.205   0.115  -0.083  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -1.414   1.356   0.595  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.434  -0.673   0.087  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.117  -0.664   0.443  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.188  -0.012   0.063  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.384  -0.762   0.573  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.602  -0.032   0.140  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.509   0.990  -0.513  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.054   0.725  -1.866  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.928  -0.656  -2.003  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.314   1.068  -1.777  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.689   2.117  -0.187  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.239   1.271   1.361  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.537   1.755   1.112  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.849  -0.449   1.090  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.143  -0.335  -0.668  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.175  -1.737  -0.048  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.245  -0.746   1.535  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.154  -1.675   0.022  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.255  -0.030  -1.049  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.253   1.031   0.386  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.383  -0.762   1.682  1.00  0.00           H  
HETATM   24  H15 UNL     1       2.398  -1.820   0.239  1.00  0.00           H  
HETATM   25  H16 UNL     1       4.594  -0.383   0.390  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    5
CONECT    3   13   14   15
CONECT    4   16   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   25
END
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SMILES for HMDB0001345 (4-Trimethylammoniobutanal)

C[N+](C)(C)CCCC=O
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INCHI for HMDB0001345 (4-Trimethylammoniobutanal)

InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(Trimethylamino)butanalChEBI
4-(Trimethylammonio)butanalHMDB
gamma-TrimethylaminobutyraldehydeHMDB
N,N,N-Trimethyl-4-oxo-1-butanaminiumHMDB
Trimethyl-(4-oxobutyl)ammoniumHMDB
TrimethylaminobutyraldehydeHMDB
Chemical FormulaC7H16NO
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.123189139
IUPAC Nametrimethyl(4-oxobutyl)azanium
Traditional Nametrimethylaminobutyraldehyde
CAS Registry Number64595-66-0
SMILES
C[N+](C)(C)CCCC=O
InChI Identifier
InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
InChI KeyOITBLCDWXSXNCN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Alpha-hydrogen aldehyde
  • 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
Biological locationSource
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 Solubility0.083 g/LALOGPS
logP-3.1ALOGPS
logP-4.1ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.36ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+128.7332859911
AllCCS[M-H]-141.93432859911
DeepCCS[M+H]+128.45930932474
DeepCCS[M-H]-125.90230932474
DeepCCS[M-2H]-161.98130932474
DeepCCS[M+Na]+137.31730932474
AllCCS[M+H]+128.732859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-146.932859911

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, 2022.1.32 minutes32390414
Predicted by Siyang on May 30, 20228.9 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid557.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid260.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid112.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid256.0 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 Acid273.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)771.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid823.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1092.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate754.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA455.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water99.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-TrimethylammoniobutanalC[N+](C)(C)CCCC=O1386.2Standard polar33892256
4-TrimethylammoniobutanalC[N+](C)(C)CCCC=O817.6Standard non polar33892256
4-TrimethylammoniobutanalC[N+](C)(C)CCCC=O996.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Trimethylammoniobutanal,1TMS,isomer #1C[N+](C)(C)CCC=CO[Si](C)(C)C1195.9Semi standard non polar33892256
4-Trimethylammoniobutanal,1TMS,isomer #1C[N+](C)(C)CCC=CO[Si](C)(C)C1103.6Standard non polar33892256
4-Trimethylammoniobutanal,1TMS,isomer #1C[N+](C)(C)CCC=CO[Si](C)(C)C1258.3Standard polar33892256
4-Trimethylammoniobutanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC[N+](C)(C)C1404.7Semi standard non polar33892256
4-Trimethylammoniobutanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC[N+](C)(C)C1334.2Standard non polar33892256
4-Trimethylammoniobutanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC[N+](C)(C)C1412.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Trimethylammoniobutanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-498210a5d982245f28852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Trimethylammoniobutanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Trimethylammoniobutanal 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 - 4-Trimethylammoniobutanal 10V, Positive-QTOFsplash10-01q9-1900000000-13b4bc9d5c138988466c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Trimethylammoniobutanal 20V, Positive-QTOFsplash10-03l0-8900000000-835996272e3c4725d9282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Trimethylammoniobutanal 40V, Positive-QTOFsplash10-006x-9000000000-ec6aac12975790dfb4e22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Trimethylammoniobutanal 10V, Positive-QTOFsplash10-0ff9-8900000000-16bdeaa9fb75c62fc3182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Trimethylammoniobutanal 20V, Positive-QTOFsplash10-0btc-9000000000-e354dff7b516137ce6992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Trimethylammoniobutanal 40V, Positive-QTOFsplash10-01ox-9000000000-0f4953c7d574c15b7c712021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
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 IDFDB022567
KNApSAcK IDNot Available
Chemspider ID130
KEGG Compound IDC01149
BioCyc IDNot Available
BiGG ID36920
Wikipedia LinkNot Available
METLIN ID6179
PubChem Compound133
PDB IDNot Available
ChEBI ID18020
Food Biomarker OntologyNot Available
VMH ID4TMEABUT
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 4-trimethylaminobutyraldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:
ALDH9A1
Uniprot ID:
P49189
Molecular weight:
56291.485
Reactions
4-Trimethylammoniobutanal + NAD + Water → 4-Trimethylammoniobutanoic acid + NADHdetails
4-Trimethylammoniobutanal + NAD + Water → 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
2. Alpha-aminoadipic semialdehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Multifunctional enzyme mediating important protective effects. Metabolizes betaine aldehyde to betaine, an important cellular osmolyte and methyl donor. Protects cells from oxidative stress by metabolizing a number of lipid peroxidation-derived aldehydes. Involved in lysine catabolism.
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Molecular weight:
58486.74
Reactions
4-Trimethylammoniobutanal + NAD + Water → 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
3. Aldehyde dehydrogenase family 1 member A3
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
Gene Name:
ALDH1A3
Uniprot ID:
P47895
Molecular weight:
56107.995
Enzyme Details
4. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
4-Trimethylammoniobutanal + NAD + Water → 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
5. Fatty aldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
4-Trimethylammoniobutanal + NAD + Water → 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails
Enzyme Details
6. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
4-Trimethylammoniobutanal + NAD + Water → 4-Trimethylammoniobutanoic acid + NADH + Hydrogen Iondetails