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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:21 UTC

Update Date

2021-09-26 23:01:46 UTC

HMDB ID

HMDB0250351

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clomoxir

Description

Clomoxir belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on Clomoxir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clomoxir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clomoxir 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

HMDB0250351
     RDKit          3D
Clomoxir
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8289   -1.3133   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -1.1551   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.2269    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.1505   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    0.2802    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6432    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.3900   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9730   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    1.3916    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.5435    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8853   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.1406   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.9746   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -1.9023   -0.2868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3310    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.5674    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.3485   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.9807   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -2.5599    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2899    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -0.0385    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.4149    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -1.6960    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.1147   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.6305   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.6859   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.9987   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    2.4534   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.2676    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.7620   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.4087   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.1944    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.8719    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.2864    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.1780   -0.5905 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 18  4  1  0
 16 10  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END


  Mrv1652309112109212D          

 18 19  0  0  0  0            999 V2000
   -1.3570   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -4.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -4.6428    0.0000 O   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
  1  3  1  0  0  0  0
  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250351

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)

> <INCHI_KEY>
ACZKTJZXXSHIGF-UHFFFAOYSA-N

> <FORMULA>
C14H17ClO3

> <MOLECULAR_WEIGHT>
268.74

> <EXACT_MASS>
268.0866221

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.406936536934456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.114375677666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8435341543746535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2773126797779275

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.4145

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250351
     RDKit          3D
Clomoxir
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8289   -1.3133   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -1.1551   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.2269    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.1505   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    0.2802    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6432    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.3900   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9730   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    1.3916    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.5435    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8853   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.1406   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.9746   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -1.9023   -0.2868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3310    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.5674    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.3485   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.9807   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -2.5599    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2899    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -0.0385    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.4149    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -1.6960    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.1147   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.6305   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.6859   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.9987   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    2.4534   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.2676    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.7620   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.4087   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.1944    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.8719    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.2864    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.1780   -0.5905 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 18  4  1  0
 16 10  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  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      -2.533  -4.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.929  -5.277   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       9.336  -3.850   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -2.935  -7.677   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.382  -8.203   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.755  -8.666   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3    4   16                                             
CONECT    3    2    1                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0250351
HETATM    1  O1  UNL     1      -4.829  -1.313  -1.258  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.944  -1.155  -0.390  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.576  -2.227   0.406  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.287   0.151  -0.201  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.231   0.280   0.855  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.050  -0.643   0.641  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.357  -0.390  -0.667  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.204   0.973  -0.835  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.261   1.392   0.124  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.478   0.543   0.060  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.492   0.885  -0.841  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.645   0.141  -0.942  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.833  -0.975  -0.150  1.00  0.00           C  
HETATM   14 CL1  UNL     1       6.287  -1.902  -0.287  1.00  0.00          CL  
HETATM   15  C12 UNL     1       3.866  -1.331   0.734  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.700  -0.567   0.828  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.203   1.349  -0.323  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.284   0.981  -1.309  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.138  -2.560   1.182  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.858   1.290   0.998  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.694  -0.038   1.821  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.347  -0.415   1.464  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.323  -1.696   0.709  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.508  -1.115  -0.701  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.974  -0.631  -1.540  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.662   1.686  -0.867  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.669   0.999  -1.858  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.494   2.453  -0.065  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.853   1.268   1.156  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.340   1.762  -1.461  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.415   0.409  -1.633  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.976  -2.194   1.370  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.953  -0.872   1.540  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.942   2.286   0.196  1.00  0.00           H  
HETATM   35  H17 UNL     1      -5.278   1.178  -0.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   17   18
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   16
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   15   16   16   32
CONECT   16   33
CONECT   17   18   34   35
END

HMDB0250351
     RDKit          3D
Clomoxir
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8289   -1.3133   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -1.1551   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.2269    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.1505   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    0.2802    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6432    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.3900   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9730   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    1.3916    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.5435    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8853   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.1406   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.9746   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -1.9023   -0.2868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3310    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.5674    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.3485   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.9807   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -2.5599    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2899    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -0.0385    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.4149    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -1.6960    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.1147   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.6305   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.6859   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.9987   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    2.4534   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.2676    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.7620   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.4087   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.1944    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.8719    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.2864    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.1780   -0.5905 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 18  4  1  0
 16 10  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[5-(4-Chlorophenyl)pentyl]oxirane-2-carboxylate	HMDB
2-(5-(4-Chlorophenyl)pentyl)oxirane-2-carboxylic acid	HMDB
Sodium 2-(5-(4-chlorophenyl)pentyl)oxirane-2-carboxylate	HMDB

Chemical Formula

C₁₄H₁₇ClO₃

Average Molecular Weight

268.74

Monoisotopic Molecular Weight

268.0866221

IUPAC Name

2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid

Traditional Name

2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1

InChI Identifier

InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)

InChI Key

ACZKTJZXXSHIGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Chlorobenzene
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Benzenoid
Monocarboxylic acid or derivatives
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organochloride
Organooxygen 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)

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	3.53	ALOGPS
logP	4.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.41 m³·mol⁻¹	ChemAxon
Polarizability	28.41 Å³	ChemAxon
Number of Rings	2	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]+	161.659	30932474
DeepCCS	[M-H]-	159.301	30932474
DeepCCS	[M-2H]-	193.192	30932474
DeepCCS	[M+Na]+	168.149	30932474
AllCCS	[M+H]+	161.6	32859911
AllCCS	[M+H-H2O]+	157.9	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.1	32859911
AllCCS	[M-H]-	165.3	32859911
AllCCS	[M+Na-2H]-	165.6	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.6834 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2408.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	465.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	268.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	791.5 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	786.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1409.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	539.3 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	1570.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	524.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	464.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	328.3 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	16.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clomoxir	OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1	3159.5	Standard polar	33892256
Clomoxir	OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1	2027.4	Standard non polar	33892256
Clomoxir	OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1	2140.9	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 - Clomoxir GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4910000000-bcb63374df1db8e57818	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomoxir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomoxir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomoxir 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 - Clomoxir 10V, Positive-QTOF	splash10-01b9-1290000000-6c4e2a25b0eae2d4e265	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomoxir 20V, Positive-QTOF	splash10-0udi-0590000000-3630cca33289c3eaf66a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomoxir 40V, Positive-QTOF	splash10-004l-1940000000-24e64487ea892f443f8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomoxir 10V, Negative-QTOF	splash10-014i-1090000000-3b82919239c66df24b45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomoxir 20V, Negative-QTOF	splash10-00ei-2190000000-1318b93ce44ff0332bc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomoxir 40V, Negative-QTOF	splash10-001i-9430000000-abcf3cb4d9522b5ac738	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

48977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54221

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 Clomoxir (HMDB0250351)

MOL for HMDB0250351 (Clomoxir)

3D MOL for HMDB0250351 (Clomoxir)

3D SDF for HMDB0250351 (Clomoxir)

3D-SDF for HMDB0250351 (Clomoxir)

PDB for HMDB0250351 (Clomoxir)

3D PDB for HMDB0250351 (Clomoxir)

SMILES for HMDB0250351 (Clomoxir)

INCHI for HMDB0250351 (Clomoxir)

Structure for HMDB0250351 (Clomoxir)

3D Structure for HMDB0250351 (Clomoxir)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra