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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:51:58 UTC

Update Date

2021-09-26 23:09:54 UTC

HMDB ID

HMDB0255262

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N-Dimethyldodecylamine

Description

dodecyldimethylamine 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. dodecyldimethylamine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-dimethyldodecylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Dimethyldodecylamine 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

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

HMDB0255262
     RDKit          3D
N,N-Dimethyldodecylamine
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.0788   -1.1285   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    0.2386   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    1.0370    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    0.4214    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.2242    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.5386   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.3405   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.7318   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.6027   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.0093   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.8528    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.3813    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    0.2472    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -0.7861   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.2092    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -1.8192   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -0.9658    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010   -1.5240   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    0.7375   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    0.1536   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    1.1337    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    2.0760    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    1.1132    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -0.5641    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -0.2041    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.4934   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.9338   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.2420    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    2.2915   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    0.6991   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -0.2563    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.4216    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.1496   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    1.5965   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.2271   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.9890   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.8693    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    1.9391    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.5330    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805    1.1426    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -0.4197   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.6493   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446   -1.2569   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    0.9771    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232   -0.8126    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5330    0.4079    0.7065 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END


  Mrv1572004191602412D          

 15 14  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255262

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3

> <INCHI_KEY>
YWFWDNVOPHGWMX-UHFFFAOYSA-N

> <FORMULA>
C14H31N

> <MOLECULAR_WEIGHT>
213.409

> <EXACT_MASS>
213.245650002

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.39470629822596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyldimethylamine

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.070617800333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.790302335153193

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
70.66969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyldodecylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255262
     RDKit          3D
N,N-Dimethyldodecylamine
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.0788   -1.1285   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    0.2386   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    1.0370    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    0.4214    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.2242    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.5386   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.3405   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.7318   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.6027   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.0093   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.8528    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.3813    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    0.2472    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -0.7861   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.2092    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -1.8192   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -0.9658    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010   -1.5240   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    0.7375   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    0.1536   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    1.1337    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    2.0760    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    1.1132    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -0.5641    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -0.2041    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.4934   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.9338   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.2420    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    2.2915   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    0.6991   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -0.2563    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.4216    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.1496   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    1.5965   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.2271   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.9890   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.8693    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    1.9391    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.5330    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805    1.1426    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -0.4197   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.6493   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446   -1.2569   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    0.9771    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232   -0.8126    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5330    0.4079    0.7065 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END

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       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      24.887   6.668   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    2    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0255262
HETATM    1  C1  UNL     1       6.079  -1.129  -0.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.604   0.239  -0.859  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.166   1.037   0.339  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.048   0.421   1.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.788   0.224   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.272   1.539  -0.240  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.034   1.341  -1.050  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.121   0.732  -0.278  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.256   0.603  -1.267  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.512   0.009  -0.632  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.025   0.853   0.480  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.250   0.381   1.172  1.00  0.00           C  
HETATM   13  N1  UNL     1      -5.431   0.247   0.414  1.00  0.00           N  
HETATM   14  C13 UNL     1      -5.510  -0.786  -0.562  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.583   0.209   1.279  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.230  -1.819  -0.301  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.472  -0.966   0.662  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.901  -1.524  -1.021  1.00  0.00           H  
HETATM   19  H4  UNL     1       6.468   0.737  -1.315  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.744   0.154  -1.565  1.00  0.00           H  
HETATM   21  H6  UNL     1       6.027   1.134   1.058  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.967   2.076   0.003  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.802   1.113   1.946  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.385  -0.564   1.483  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.014  -0.204   0.962  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.969  -0.493  -0.528  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.053   1.934  -0.929  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.120   2.242   0.610  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.644   2.291  -1.472  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.278   0.699  -1.935  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.172  -0.256   0.113  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.373   1.422   0.559  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.931  -0.150  -2.030  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.430   1.596  -1.696  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.191  -0.227  -1.439  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.167  -0.989  -0.225  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.205   0.869   1.260  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.113   1.939   0.192  1.00  0.00           H  
HETATM   39  H24 UNL     1      -3.996  -0.533   1.770  1.00  0.00           H  
HETATM   40  H25 UNL     1      -4.480   1.143   1.985  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.508  -0.420  -1.619  1.00  0.00           H  
HETATM   42  H27 UNL     1      -4.830  -1.649  -0.393  1.00  0.00           H  
HETATM   43  H28 UNL     1      -6.545  -1.257  -0.474  1.00  0.00           H  
HETATM   44  H29 UNL     1      -6.526   0.977   2.080  1.00  0.00           H  
HETATM   45  H30 UNL     1      -6.723  -0.813   1.721  1.00  0.00           H  
HETATM   46  H31 UNL     1      -7.533   0.408   0.706  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   15
CONECT   14   41   42   43
CONECT   15   44   45   46
END

HMDB0255262
     RDKit          3D
N,N-Dimethyldodecylamine
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.0788   -1.1285   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    0.2386   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    1.0370    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    0.4214    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.2242    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.5386   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.3405   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.7318   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.6027   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.0093   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.8528    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.3813    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    0.2472    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -0.7861   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.2092    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -1.8192   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -0.9658    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010   -1.5240   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    0.7375   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    0.1536   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    1.1337    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    2.0760    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    1.1132    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -0.5641    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -0.2041    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.4934   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.9338   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.2420    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    2.2915   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    0.6991   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -0.2563    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.4216    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.1496   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    1.5965   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.2271   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.9890   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.8693    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    1.9391    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.5330    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805    1.1426    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -0.4197   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.6493   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446   -1.2569   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    0.9771    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232   -0.8126    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5330    0.4079    0.7065 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Dimethyl-1-dodecanamine	MeSH
Dodecyldimethylamine	MeSH
N,N-Dimethyl-1-dodecanamine hydrochloride	MeSH
N,N-Dimethyl-1-dodecanamine hydrofluoride	MeSH
NNDD	MeSH
N,N-Dimethyl-1-dodecanamine hydrobromide	MeSH
N,N-Dimethyl-1-dodecanamine acetate	MeSH
N,N-Dimethyldodecanamine	MeSH

Chemical Formula

C₁₄H₃₁N

Average Molecular Weight

213.409

Monoisotopic Molecular Weight

213.245650002

IUPAC Name

dodecyldimethylamine

Traditional Name

N,N-dimethyldodecylamine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCN(C)C

InChI Identifier

InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3

InChI Key

YWFWDNVOPHGWMX-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.96	ALOGPS
logP	5.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	70.67 m³·mol⁻¹	ChemAxon
Polarizability	30.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.701	30932474
DeepCCS	[M-H]-	156.681	30932474
DeepCCS	[M-2H]-	194.479	30932474
DeepCCS	[M+Na]+	170.142	30932474
AllCCS	[M+H]+	162.5	32859911
AllCCS	[M+H-H2O]+	159.0	32859911
AllCCS	[M+NH4]+	165.7	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	162.5	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	165.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.2159 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1640.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	179.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	461.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	562.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	612.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1366.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	362.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1406.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	435.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Dimethyldodecylamine	CCCCCCCCCCCCN(C)C	1481.0	Standard polar	33892256
N,N-Dimethyldodecylamine	CCCCCCCCCCCCN(C)C	1471.6	Standard non polar	33892256
N,N-Dimethyldodecylamine	CCCCCCCCCCCCN(C)C	1509.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dimethyldodecylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9300000000-e86e4f5ffad77e1f818f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dimethyldodecylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 20V, Positive-QTOF	splash10-03di-0090000000-a7d46d642fece5917e69	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 10V, Positive-QTOF	splash10-03di-0090000000-f67f820e490d776b02aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 30V, Positive-QTOF	splash10-03di-0090000000-7a98508b72f53575d6fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 40V, Positive-QTOF	splash10-03di-0090000000-b1ed7b7a71fdbf3809d6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 10V, Positive-QTOF	splash10-03di-0290000000-1683b3545a34372ae767	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 20V, Positive-QTOF	splash10-03xr-5940000000-fb6950c20c4a2a5e4105	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 40V, Positive-QTOF	splash10-052f-9200000000-b494c738fc0a7b25b432	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 10V, Negative-QTOF	splash10-03di-0090000000-27cfad8ac595eb1173f7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 20V, Negative-QTOF	splash10-03di-0190000000-14dd4724478822b63f50	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyldodecylamine 40V, Negative-QTOF	splash10-014i-7900000000-5aafe456f9329296562a	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8168

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for N,N-Dimethyldodecylamine (HMDB0255262)

MOL for HMDB0255262 (N,N-Dimethyldodecylamine)

3D MOL for HMDB0255262 (N,N-Dimethyldodecylamine)

3D SDF for HMDB0255262 (N,N-Dimethyldodecylamine)

3D-SDF for HMDB0255262 (N,N-Dimethyldodecylamine)

PDB for HMDB0255262 (N,N-Dimethyldodecylamine)

3D PDB for HMDB0255262 (N,N-Dimethyldodecylamine)

SMILES for HMDB0255262 (N,N-Dimethyldodecylamine)

INCHI for HMDB0255262 (N,N-Dimethyldodecylamine)

Structure for HMDB0255262 (N,N-Dimethyldodecylamine)

3D Structure for HMDB0255262 (N,N-Dimethyldodecylamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra