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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:05:31 UTC

Update Date

2021-09-26 22:51:12 UTC

HMDB ID

HMDB0243870

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Dodecylimidazole

Description

1-dodecyl-1H-imidazole belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Based on a literature review very few articles have been published on 1-dodecyl-1H-imidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-dodecylimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Dodecylimidazole 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

HMDB0243870
     RDKit          3D
1-Dodecylimidazole
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3413    2.4535   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    1.0968   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.0570    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.1883    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8492    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.8010    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.0689   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.0433   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.0519    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.9598   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.6178    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.6567   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    0.6358    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    1.7264   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    2.7387    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048    2.2305    1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    0.9578    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    2.4860    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    3.2079   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.7070   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    1.0787   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.8985   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.9623   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    0.2414    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    1.2063    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.0504   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.8036    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.8545    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.4569    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.2477    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -2.0298   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.2636   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.0246   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.2156   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.8612    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -3.0990   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -2.0909   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -2.7983    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.3562    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.1553   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -0.8454   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -1.4254    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    1.7957   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    3.7345   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    0.3426    2.3583 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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
M  END


  Mrv1652309102123052D          

 17 17  0  0  0  0            999 V2000
    5.6346   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083   -6.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9620   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015   -7.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2945   -7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243870

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17/h12,14-15H,2-11,13H2,1H3

> <INCHI_KEY>
JMTFLSQHQSFNTE-UHFFFAOYSA-N

> <FORMULA>
C15H28N2

> <MOLECULAR_WEIGHT>
236.403

> <EXACT_MASS>
236.22524891

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.358058502588097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-dodecyl-1H-imidazole

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
4.958900193333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.789527027743664

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
74.5911

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-dodecylimidazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243870
     RDKit          3D
1-Dodecylimidazole
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3413    2.4535   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    1.0968   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.0570    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.1883    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8492    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.8010    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.0689   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.0433   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.0519    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.9598   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.6178    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.6567   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    0.6358    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    1.7264   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    2.7387    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048    2.2305    1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    0.9578    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    2.4860    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    3.2079   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.7070   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    1.0787   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.8985   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.9623   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    0.2414    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    1.2063    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.0504   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.8036    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.8545    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.4569    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.2477    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -2.0298   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.2636   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.0246   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.2156   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.8612    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -3.0990   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -2.0909   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -2.7983    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.3562    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.1553   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -0.8454   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -1.4254    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    1.7957   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    3.7345   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    0.3426    2.3583 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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      10.518 -11.635   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.852 -10.865   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.185 -11.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.519 -10.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.853 -11.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.186 -10.865   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.520 -11.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.854 -10.865   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.187 -11.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.521 -10.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.855 -11.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.188 -10.865   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      26.522 -11.635   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      27.929 -11.008   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.959 -12.153   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      28.189 -13.486   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      26.683 -13.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0243870
HETATM    1  C1  UNL     1       5.341   2.454  -0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.836   1.097  -0.676  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.167   0.057   0.227  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.654   0.188   0.056  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.007  -0.849   0.957  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.499  -0.801   0.866  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.065  -1.069  -0.533  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.434  -1.043  -0.710  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.146  -2.052   0.121  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.626  -1.960  -0.133  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.213  -0.618   0.201  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.707  -0.657  -0.082  1.00  0.00           C  
HETATM   13  N1  UNL     1      -5.268   0.636   0.240  1.00  0.00           N  
HETATM   14  C13 UNL     1      -5.432   1.726  -0.525  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.021   2.739   0.225  1.00  0.00           C  
HETATM   16  N2  UNL     1      -6.205   2.230   1.452  1.00  0.00           N  
HETATM   17  C15 UNL     1      -5.748   0.958   1.458  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.307   2.486   0.872  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.057   3.208  -0.638  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.356   2.707  -0.660  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.925   1.079  -0.536  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.611   0.899  -1.726  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.423  -0.962  -0.131  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.415   0.241   1.272  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.296   1.206   0.254  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.471  -0.050  -1.014  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.377  -0.804   1.983  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.304  -1.855   0.563  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.061  -1.457   1.620  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.216   0.248   1.172  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.467  -2.030  -0.908  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.463  -0.264  -1.191  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.823  -0.025  -0.434  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.682  -1.216  -1.775  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.003  -1.861   1.211  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.852  -3.099  -0.124  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.781  -2.091  -1.244  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.190  -2.798   0.325  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.061  -0.356   1.247  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.805   0.155  -0.516  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.854  -0.845  -1.177  1.00  0.00           H  
HETATM   42  H25 UNL     1      -5.229  -1.425   0.523  1.00  0.00           H  
HETATM   43  H26 UNL     1      -5.150   1.796  -1.555  1.00  0.00           H  
HETATM   44  H27 UNL     1      -6.290   3.735  -0.075  1.00  0.00           H  
HETATM   45  H28 UNL     1      -5.796   0.343   2.358  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   17
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   17
CONECT   17   45
END

HMDB0243870
     RDKit          3D
1-Dodecylimidazole
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3413    2.4535   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    1.0968   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.0570    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.1883    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8492    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.8010    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.0689   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.0433   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.0519    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.9598   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.6178    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.6567   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    0.6358    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    1.7264   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    2.7387    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048    2.2305    1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    0.9578    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    2.4860    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    3.2079   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.7070   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    1.0787   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.8985   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.9623   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    0.2414    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    1.2063    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.0504   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.8036    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.8545    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.4569    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.2477    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -2.0298   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.2636   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.0246   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.2156   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.8612    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -3.0990   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -2.0909   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -2.7983    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.3562    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.1553   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -0.8454   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -1.4254    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    1.7957   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    3.7345   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    0.3426    2.3583 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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈N₂

Average Molecular Weight

236.403

Monoisotopic Molecular Weight

236.22524891

IUPAC Name

1-dodecyl-1H-imidazole

Traditional Name

1-dodecylimidazole

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCN1C=CN=C1

InChI Identifier

InChI=1S/C15H28N2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17/h12,14-15H,2-11,13H2,1H3

InChI Key

JMTFLSQHQSFNTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

N-substituted imidazoles

Alternative Parents

Substituents

N-substituted imidazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	5.95	ALOGPS
logP	4.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	6.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	74.59 m³·mol⁻¹	ChemAxon
Polarizability	31.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	162.897	30932474
DeepCCS	[M-H]-	158.877	30932474
DeepCCS	[M-2H]-	196.711	30932474
DeepCCS	[M+Na]+	172.375	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	164.9	32859911
AllCCS	[M+Na]+	165.9	32859911
AllCCS	[M-H]-	167.3	32859911
AllCCS	[M+Na-2H]-	168.1	32859911
AllCCS	[M+HCOO]-	169.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Dodecylimidazole	CCCCCCCCCCCCN1C=CN=C1	2485.4	Standard polar	33892256
1-Dodecylimidazole	CCCCCCCCCCCCN1C=CN=C1	1915.1	Standard non polar	33892256
1-Dodecylimidazole	CCCCCCCCCCCCN1C=CN=C1	1968.9	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 - 1-Dodecylimidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9600000000-a76e3414d3e531ed0c1c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecylimidazole 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecylimidazole 10V, Positive-QTOF	splash10-000i-0090000000-ed507f60580acd725551	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecylimidazole 20V, Positive-QTOF	splash10-0670-9440000000-abb36a38b3ca56d48774	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecylimidazole 40V, Positive-QTOF	splash10-05mo-9000000000-3e98a4b19fb535501dc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecylimidazole 10V, Negative-QTOF	splash10-014r-9060000000-a1653dd566148619d908	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecylimidazole 20V, Negative-QTOF	splash10-000i-1090000000-6f155cdfd3b683e0562f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecylimidazole 40V, Negative-QTOF	splash10-014i-9000000000-47009c7a15a7f0d9b276	2021-10-12	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

70385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 1-Dodecylimidazole (HMDB0243870)

MOL for HMDB0243870 (1-Dodecylimidazole)

3D MOL for HMDB0243870 (1-Dodecylimidazole)

3D SDF for HMDB0243870 (1-Dodecylimidazole)

3D-SDF for HMDB0243870 (1-Dodecylimidazole)

PDB for HMDB0243870 (1-Dodecylimidazole)

3D PDB for HMDB0243870 (1-Dodecylimidazole)

SMILES for HMDB0243870 (1-Dodecylimidazole)

INCHI for HMDB0243870 (1-Dodecylimidazole)

Structure for HMDB0243870 (1-Dodecylimidazole)

3D Structure for HMDB0243870 (1-Dodecylimidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra