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Showing metabocard for Tributylamine (HMDB0259165)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:38:24 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259165
Secondary Accession NumbersNone
Metabolite Identification
Common NameTributylamine
Descriptiontributylamine belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on tributylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tributylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tributylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259165 (Tributylamine)


  Mrv1572004191602332D          

 13 12  0  0  0  0            999 V2000
    2.4454    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259165 (Tributylamine)

HMDB0259165
     RDKit          3D
TRIBUTYLAMINE
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.9664   -2.2808    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -2.0843    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -2.1527    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -1.9497    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.6752   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -0.5647   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.6673   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.2901    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    0.0732    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.4680    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    1.6842   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    2.9550    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    4.0406   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -3.1594    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -1.3523    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -2.4769    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -2.9641   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.1608   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -1.4499    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -3.1923    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -2.1435    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -2.7366   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -1.4235   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    0.3397   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.6775   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.7013   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    1.3281   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.1408    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.8769    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.1295    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.9316    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    0.5851    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.3195    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    1.5497   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    1.9021   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    2.9198    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    3.2419    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    3.8294   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.9120   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    5.0493   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
M  END
Download

3D SDF for HMDB0259165 (Tributylamine)


  Mrv1572004191602332D          

 13 12  0  0  0  0            999 V2000
    2.4454    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259165

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3

> <INCHI_KEY>
IMFACGCPASFAPR-UHFFFAOYSA-N

> <FORMULA>
C12H27N

> <MOLECULAR_WEIGHT>
185.355

> <EXACT_MASS>
185.214349873

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
25.8611455282049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributylamine

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.161866509666666

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.824563791501626

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.60890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259165 (Tributylamine)

HMDB0259165
     RDKit          3D
TRIBUTYLAMINE
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.9664   -2.2808    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -2.0843    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -2.1527    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -1.9497    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.6752   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -0.5647   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.6673   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.2901    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    0.0732    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.4680    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    1.6842   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    2.9550    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    4.0406   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -3.1594    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -1.3523    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -2.4769    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -2.9641   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.1608   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -1.4499    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -3.1923    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -2.1435    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -2.7366   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -1.4235   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    0.3397   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.6775   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.7013   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    1.3281   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.1408    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.8769    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.1295    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.9316    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    0.5851    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.3195    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    1.5497   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    1.9021   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    2.9198    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    3.2419    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    3.8294   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.9120   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    5.0493   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
M  END
Download

PDB for HMDB0259165 (Tributylamine)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       4.565   3.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231   2.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231   1.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897   0.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -1.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231  -1.691   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.897  -0.921   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   13                                                       
CONECT   12    9   13                                                       
CONECT   13   10   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0259165 (Tributylamine)

COMPND    HMDB0259165
HETATM    1  C1  UNL     1      -3.966  -2.281   0.855  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.689  -2.084   0.071  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.529  -2.153   1.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.206  -1.950   0.320  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.066  -0.675  -0.298  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.999  -0.565  -1.205  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.406  -0.667  -0.759  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.879   0.290   0.264  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.381   0.073   0.562  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.435   0.468   0.463  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.398   1.684  -0.404  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.764   2.955   0.335  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.710   4.041  -0.753  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.541  -3.159   0.443  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.577  -1.352   0.799  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.804  -2.477   1.926  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.585  -2.964  -0.618  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.666  -1.161  -0.499  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.634  -1.450   1.857  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.530  -3.192   1.423  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.565  -2.143   1.126  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.136  -2.737  -0.467  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.816  -1.424  -1.978  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.893   0.340  -1.888  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.105  -0.678  -1.662  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.591  -1.701  -0.338  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.712   1.328  -0.056  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.395   0.141   1.268  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.718  -0.877   0.160  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.598   0.130   1.640  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.907   0.932   0.077  1.00  0.00           H  
HETATM   32  H19 UNL     1       0.211   0.585   1.380  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.498   0.319   0.838  1.00  0.00           H  
HETATM   34  H21 UNL     1      -1.184   1.550  -1.208  1.00  0.00           H  
HETATM   35  H22 UNL     1       0.596   1.902  -0.837  1.00  0.00           H  
HETATM   36  H23 UNL     1      -1.717   2.920   0.846  1.00  0.00           H  
HETATM   37  H24 UNL     1       0.086   3.242   1.027  1.00  0.00           H  
HETATM   38  H25 UNL     1       0.146   3.829  -1.440  1.00  0.00           H  
HETATM   39  H26 UNL     1      -1.628   3.912  -1.402  1.00  0.00           H  
HETATM   40  H27 UNL     1      -0.740   5.049  -0.359  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   10
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   29   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   38   39   40
END
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SMILES for HMDB0259165 (Tributylamine)

CCCCN(CCCC)CCCC
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INCHI for HMDB0259165 (Tributylamine)

InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N,N-Dibutyl-1-butanamineChEBI
Tri-N-butylamineChEBI
Tris[N-butylamine]ChEBI
TributylamineMeSH
Tributylamine hydrochlorideMeSH
Chemical FormulaC12H27N
Average Molecular Weight185.355
Monoisotopic Molecular Weight185.214349873
IUPAC Nametributylamine
Traditional Nametributylamine
CAS Registry NumberNot Available
SMILES
CCCCN(CCCC)CCCC
InChI Identifier
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChI KeyIMFACGCPASFAPR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP4.43ALOGPS
logP4.16ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity61.61 m³·mol⁻¹ChemAxon
Polarizability25.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+151.01630932474
DeepCCS[M-H]-147.50530932474
DeepCCS[M-2H]-184.79530932474
DeepCCS[M+Na]+160.42730932474
AllCCS[M+H]+152.632859911
AllCCS[M+H-H2O]+149.132859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-151.232859911
AllCCS[M+HCOO]-153.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TRIBUTYLAMINECCCCN(CCCC)CCCC1226.1Standard polar33892256
TRIBUTYLAMINECCCCN(CCCC)CCCC1202.9Standard non polar33892256
TRIBUTYLAMINECCCCN(CCCC)CCCC1125.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tributylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-7900000000-3c36d490bfddde3ff9272021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tributylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 50V, Positive-QTOFsplash10-014i-0900000000-1eedfd07421805a479f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 75V, Positive-QTOFsplash10-0540-6900000000-50fae35a5f6e90de60292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 30V, Positive-QTOFsplash10-000i-0900000000-c544219227820d376caf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 90V, Positive-QTOFsplash10-0ac0-9300000000-88e535ff85b3d85deabb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 30V, Positive-QTOFsplash10-001r-0900000000-776dabe8362f9d5aa4c52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 40V, Positive-QTOFsplash10-014i-0900000000-8be2c2cefe6b3ffa7cea2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 20V, Positive-QTOFsplash10-000i-0900000000-c661da63798fbd4d28272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 45V, Positive-QTOFsplash10-000i-0900000000-74d214084526457d1c842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 15V, Positive-QTOFsplash10-000i-0900000000-fce74ad3a2ab7c81d0a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 10V, Positive-QTOFsplash10-000i-0900000000-f0c28f92e8e32f169ebe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tributylamine 60V, Positive-QTOFsplash10-0019-1900000000-9638a26b179a90b05c762021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tributylamine 10V, Positive-QTOFsplash10-000i-0900000000-cb95e043da02cedf52292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tributylamine 20V, Positive-QTOFsplash10-000i-3900000000-47fe7758e74904be79832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tributylamine 40V, Positive-QTOFsplash10-0a4i-9100000000-18e378d804145f50b5542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tributylamine 10V, Negative-QTOFsplash10-001i-0900000000-ceeb9ed216486e8b54472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tributylamine 20V, Negative-QTOFsplash10-001i-0900000000-f641b65f0b6faee5d6f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tributylamine 40V, Negative-QTOFsplash10-05dl-9600000000-056a426077d36e2ea9022016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7340
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTributylamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38905
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1291861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]