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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:00:20 UTC

Update Date

2021-09-26 22:52:58 UTC

HMDB ID

HMDB0244878

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-(1-Imidazolyl)heptanoic acid

Description

7-(1-Imidazolyl)heptanoic acid, also known as 1-(7-carboxyheptyl)imidazole, belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Based on a literature review very few articles have been published on 7-(1-Imidazolyl)heptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-(1-imidazolyl)heptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-(1-Imidazolyl)heptanoic acid 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

HMDB0244878
     RDKit          3D
7-(1-Imidazolyl)heptanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -5.2908    0.7446   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -0.2523    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692   -1.0108    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.6306    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.3189   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.1501    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.7021   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.1311   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.9204   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.2642   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    0.5423    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593   -0.2979    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -1.0858   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.7256   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -1.9397    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.6401    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.6531    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2256   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.3704    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.1994   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.1933    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    0.8021   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.7471   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.2129    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.9317   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    0.9425   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.9307   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    1.3033    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -0.3055    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1424   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
M  END


  Mrv1652309112100002D          

 14 14  0  0  0  0            999 V2000
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  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  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244878

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c13-10(14)5-3-1-2-4-7-12-8-6-11-9-12/h6,8-9H,1-5,7H2,(H,13,14)

> <INCHI_KEY>
KZUXSHYAXPMDNJ-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.25

> <EXACT_MASS>
196.121177763

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77242770018272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(1H-imidazol-1-yl)heptanoic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.5502757370949158

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.421825671350031

> <JCHEM_PKA_STRONGEST_BASIC>
6.79139347558025

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
53.2515

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(imidazol-1-yl)heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244878
     RDKit          3D
7-(1-Imidazolyl)heptanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -5.2908    0.7446   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -0.2523    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692   -1.0108    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.6306    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.3189   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.1501    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.7021   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.1311   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.9204   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.2642   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    0.5423    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593   -0.2979    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -1.0858   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.7256   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -1.9397    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.6401    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.6531    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2256   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.3704    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.1994   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.1933    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    0.8021   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.7471   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.2129    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.9317   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    0.9425   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.9307   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    1.3033    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -0.3055    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1424   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.247   5.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.741   4.747   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.580   3.215   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.986   2.589   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.017   3.733   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.088   3.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.755   3.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.423   3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.090   3.215   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.756   0.905   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0244878
HETATM    1  O1  UNL     1      -5.291   0.745  -0.508  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.046  -0.252   0.205  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.069  -1.011   0.769  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.648  -0.631   0.453  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.699   0.319  -0.246  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.295  -0.150   0.067  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.235   0.702  -0.564  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.108   0.131  -0.176  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.255   0.920  -0.764  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.482   0.264  -0.313  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.164   0.542   0.815  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.259  -0.298   0.871  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.245  -1.086  -0.219  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.160  -0.726  -0.919  1.00  0.00           C  
HETATM   15  H1  UNL     1      -6.250  -1.940   0.408  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.403  -0.640   1.537  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.430  -1.653   0.022  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.908   0.226  -1.331  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.869   1.370   0.033  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.223  -1.199  -0.295  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.107  -0.193   1.159  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.332   0.802  -1.649  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.350   1.747  -0.150  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.205   0.213   0.941  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.135  -0.932  -0.416  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.218   0.943  -1.867  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.237   1.931  -0.338  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.879   1.303   1.541  1.00  0.00           H  
HETATM   29  H15 UNL     1       6.001  -0.305   1.674  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.809  -1.142  -1.872  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   14
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14
CONECT   14   30
END

HMDB0244878
     RDKit          3D
7-(1-Imidazolyl)heptanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -5.2908    0.7446   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -0.2523    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692   -1.0108    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.6306    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.3189   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.1501    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.7021   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.1311   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.9204   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.2642   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    0.5423    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593   -0.2979    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -1.0858   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.7256   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -1.9397    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.6401    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.6531    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2256   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.3704    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.1994   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.1933    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    0.8021   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.7471   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.2129    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.9317   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    0.9425   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.9307   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    1.3033    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -0.3055    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1424   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(1-Imidazolyl)heptanoate	Generator
1-(7-Carboxyheptyl)imidazole	HMDB
1-(7-Carboxyheptyl)imidazole, monohydrochloride	HMDB
N-(7-Carboxyheptyl)imidazole	HMDB

Chemical Formula

C₁₀H₁₆N₂O₂

Average Molecular Weight

196.25

Monoisotopic Molecular Weight

196.121177763

IUPAC Name

7-(1H-imidazol-1-yl)heptanoic acid

Traditional Name

7-(imidazol-1-yl)heptanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCN1C=CN=C1

InChI Identifier

InChI=1S/C10H16N2O2/c13-10(14)5-3-1-2-4-7-12-8-6-11-9-12/h6,8-9H,1-5,7H2,(H,13,14)

InChI Key

KZUXSHYAXPMDNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Imidazolyl carboxylic acid derivative
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
N-substituted imidazole
Fatty acid
Fatty acyl
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	1.43	ALOGPS
logP	0.55	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	6.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.25 m³·mol⁻¹	ChemAxon
Polarizability	21.77 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]+	144.098	30932474
DeepCCS	[M-H]-	140.554	30932474
DeepCCS	[M-2H]-	177.972	30932474
DeepCCS	[M+Na]+	153.51	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	148.4	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(1-Imidazolyl)heptanoic acid	OC(=O)CCCCCCN1C=CN=C1	2938.8	Standard polar	33892256
7-(1-Imidazolyl)heptanoic acid	OC(=O)CCCCCCN1C=CN=C1	1722.2	Standard non polar	33892256
7-(1-Imidazolyl)heptanoic acid	OC(=O)CCCCCCN1C=CN=C1	1901.0	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 - 7-(1-Imidazolyl)heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9300000000-a02ba2e434d386ee700e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(1-Imidazolyl)heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(1-Imidazolyl)heptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(1-Imidazolyl)heptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 7-(1-Imidazolyl)heptanoic acid 10V, Positive-QTOF	splash10-0059-5900000000-a4f914cd443ce4242f5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1-Imidazolyl)heptanoic acid 20V, Positive-QTOF	splash10-00lr-9300000000-e2f235a4bb6d7432cc82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1-Imidazolyl)heptanoic acid 40V, Positive-QTOF	splash10-0159-9200000000-38979eaa256bd20478e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1-Imidazolyl)heptanoic acid 10V, Negative-QTOF	splash10-0002-1900000000-953c4172630b3f19143a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1-Imidazolyl)heptanoic acid 20V, Negative-QTOF	splash10-014i-9400000000-d1fbaf66c0760d810d00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(1-Imidazolyl)heptanoic acid 40V, Negative-QTOF	splash10-014i-9000000000-9d7df2a39a3ab5430607	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

151163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173117

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 7-(1-Imidazolyl)heptanoic acid (HMDB0244878)

MOL for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

3D MOL for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

3D SDF for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

3D-SDF for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

PDB for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

3D PDB for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

SMILES for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

INCHI for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

Structure for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

3D Structure for HMDB0244878 (7-(1-Imidazolyl)heptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra