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Showing metabocard for Clofibric acid (HMDB0250341)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:20:47 UTC
Update Date2021-09-26 23:01:45 UTC
HMDB IDHMDB0250341
Secondary Accession NumbersNone
Metabolite Identification
Common NameClofibric acid
Descriptionclofibric acid, also known as 4-CPIB or chlorfibrinate, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. clofibric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Clofibric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clofibric 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250341 (Clofibric acid)


  Mrv1572004221604042D          

 14 14  0  0  0  0            999 V2000
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for HMDB0250341 (Clofibric acid)

HMDB0250341
     RDKit          3D
Clofibric acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.6127   -0.7726   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -0.4600   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.6338    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.1530   -1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    0.1980   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.4797   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.8332   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    0.9323    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    1.3875    0.8524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.6588    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    0.2990    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.7553    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.8222    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.7486    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -1.6689   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    0.1323   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.9976   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -2.0004    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -2.4767    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.4635    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.4002   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    1.0501   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.7195    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    0.0872    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.1225    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0250341 (Clofibric acid)


  Mrv1572004221604042D          

 14 14  0  0  0  0            999 V2000
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

> <INCHI_KEY>
TXCGAZHTZHNUAI-UHFFFAOYSA-N

> <FORMULA>
C10H11ClO3

> <MOLECULAR_WEIGHT>
214.65

> <EXACT_MASS>
214.0396719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.832044239137478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.899132663333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371714635353701

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918685822771005

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.61780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fibrates

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250341 (Clofibric acid)

HMDB0250341
     RDKit          3D
Clofibric acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.6127   -0.7726   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -0.4600   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.6338    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.1530   -1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    0.1980   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.4797   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.8332   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    0.9323    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    1.3875    0.8524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.6588    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    0.2990    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.7553    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.8222    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.7486    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -1.6689   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    0.1323   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.9976   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -2.0004    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -2.4767    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.4635    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.4002   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    1.0501   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.7195    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    0.0872    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.1225    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0250341 (Clofibric acid)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       3.437   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897   5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4   11                                                  
CONECT    8    5    6   14                                                  
CONECT    9   10   12   13                                                  
CONECT   10    1    2    9   14                                             
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0250341 (Clofibric acid)

COMPND    HMDB0250341
HETATM    1  C1  UNL     1      -2.613  -0.773  -1.232  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.478  -0.460  -0.259  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.190  -1.634   0.640  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.377  -0.153  -1.070  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.863   0.198  -0.573  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.904   0.480  -1.471  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.154   0.833  -1.027  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.461   0.932   0.313  1.00  0.00           C  
HETATM    9 CL1  UNL     1       5.073   1.388   0.852  1.00  0.00          CL  
HETATM   10  C8  UNL     1       2.450   0.659   1.207  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.177   0.299   0.762  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.922   0.755   0.453  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.297   1.822   0.224  1.00  0.00           O  
HETATM   14  O3  UNL     1      -2.988   0.749   1.350  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.380  -1.669  -1.853  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.721   0.132  -1.866  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.556  -0.998  -0.691  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.154  -2.000   0.487  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.848  -2.477   0.285  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.406  -1.464   1.705  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.658   0.400  -2.536  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.956   1.050  -1.731  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.629   0.720   2.264  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.384   0.087   1.491  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.779   1.122   2.276  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   12
CONECT    3   18   19   20
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   10
CONECT   10   11   11   23
CONECT   11   24
CONECT   12   13   13   14
CONECT   14   25
END
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SMILES for HMDB0250341 (Clofibric acid)

CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
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INCHI for HMDB0250341 (Clofibric acid)

InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(4-Chlorophenoxy)-2-methylpropionic acidChEBI
2-(p-Chlorophenoxy)-2-methylpropionic acidChEBI
2-(p-Chlorophenoxy)isobutyric acidChEBI
4-CPIBChEBI
Acide (p-chlorophenoxy)-2 methyl-2 propioniqueChEBI
Acide clofibriqueChEBI
Acido clofibricoChEBI
Acidum clofibricumChEBI
alpha-(4-Chlorophenoxy)-alpha-methylpropionic acidChEBI
alpha-(p-Chlorophenoxy)isobutyric acidChEBI
Chlorfibrinic acidChEBI
Chlorofibrinic acidChEBI
Chlorophibrinic acidChEBI
Clofibrate free acidChEBI
ClofibrinsaeureChEBI
CPIBChEBI
PCIBChEBI
PCPIBChEBI
2-(4-Chlorophenoxy)-2-methylpropionateGenerator
2-(p-Chlorophenoxy)-2-methylpropionateGenerator
2-(p-Chlorophenoxy)isobutyrateGenerator
a-(4-Chlorophenoxy)-a-methylpropionateGenerator
a-(4-Chlorophenoxy)-a-methylpropionic acidGenerator
alpha-(4-Chlorophenoxy)-alpha-methylpropionateGenerator
Α-(4-chlorophenoxy)-α-methylpropionateGenerator
Α-(4-chlorophenoxy)-α-methylpropionic acidGenerator
a-(p-Chlorophenoxy)isobutyrateGenerator
a-(p-Chlorophenoxy)isobutyric acidGenerator
alpha-(p-Chlorophenoxy)isobutyrateGenerator
Α-(p-chlorophenoxy)isobutyrateGenerator
Α-(p-chlorophenoxy)isobutyric acidGenerator
ChlorfibrinateGenerator
ChlorofibrinateGenerator
ChlorophibrinateGenerator
Clofibric acid free acidGenerator
ClofibrateGenerator
p-Chlorophenoxyisobutyric acidMeSH
p-ChlorophenoxyisobutyrateMeSH
Clofibrinic acidMeSH
Chemical FormulaC10H11ClO3
Average Molecular Weight214.65
Monoisotopic Molecular Weight214.0396719
IUPAC Name2-(4-chlorophenoxy)-2-methylpropanoic acid
Traditional Namefibrates
CAS Registry NumberNot Available
SMILES
CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
InChI Identifier
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChI KeyTXCGAZHTZHNUAI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organochloride
  • Hydrocarbon derivative
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.81ALOGPS
logP2.9ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.62 m³·mol⁻¹ChemAxon
Polarizability20.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.43930932474
DeepCCS[M-H]-139.15730932474
DeepCCS[M-2H]-175.91630932474
DeepCCS[M+Na]+151.45430932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+140.032859911
AllCCS[M+NH4]+147.532859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-143.632859911
AllCCS[M+Na-2H]-144.232859911
AllCCS[M+HCOO]-145.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.6873 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1897.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid453.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid166.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid276.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid153.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid595.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid635.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)96.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1088.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid457.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1210.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid414.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate412.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA262.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water17.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Clofibric acidCC(C)(OC1=CC=C(Cl)C=C1)C(O)=O2498.1Standard polar33892256
Clofibric acidCC(C)(OC1=CC=C(Cl)C=C1)C(O)=O1608.4Standard non polar33892256
Clofibric acidCC(C)(OC1=CC=C(Cl)C=C1)C(O)=O1626.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clofibric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-ca0ad58e45a03f38e3442021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clofibric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clofibric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clofibric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 35V, Negative-QTOFsplash10-004i-0900000000-64cdc882d304428f7aa22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 35V, Positive-QTOFsplash10-0a4i-0900000000-0473df1fd3b13a8554c42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 45V, Positive-QTOFsplash10-056r-9200000000-7a4ad7d318b868cdc2df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 30V, Positive-QTOFsplash10-0a4i-3900000000-05ce9d11830a6996df672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 75V, Negative-QTOFsplash10-004i-0900000000-7f8eb7254e9cf233d7462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 90V, Negative-QTOFsplash10-004i-0900000000-065290db736d2ce28c282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 90V, Positive-QTOFsplash10-004i-4900000000-a3ac4a86dfa070034e4b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 60V, Negative-QTOFsplash10-004i-0900000000-c710024b91a14fb59d4a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 45V, Negative-QTOFsplash10-004i-0900000000-adb6c640374ceee3440a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 30V, Negative-QTOFsplash10-004i-0900000000-3b8a5795534ff7da3bc32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 15V, Negative-QTOFsplash10-004i-1940000000-f50883784337ad98e60e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 90V, Positive-QTOFsplash10-0kbb-9200000000-1b44ea67d141dd9472722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 35V, Negative-QTOFsplash10-004i-2900000000-58d9ba991a95a40ddbba2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 60V, Negative-QTOFsplash10-004i-0900000000-a9b41b8b454a2ba4899c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 45V, Negative-QTOFsplash10-004i-0900000000-acf3331c8e028a974bb12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 75V, Negative-QTOFsplash10-004i-0900000000-06365d2b91dae3621c532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 90V, Negative-QTOFsplash10-004i-0900000000-62f4e1968cb42a1166292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 15V, Negative-QTOFsplash10-004i-1940000000-5f5e337bbb2d7e8c4f002021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Clofibric acid 90V, Negative-QTOFsplash10-004i-4900000000-a8f8a6822c77b6b7b09f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofibric acid 10V, Positive-QTOFsplash10-014i-1390000000-61d5ea751a44319aed1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofibric acid 20V, Positive-QTOFsplash10-00or-1910000000-08076887d2317f93fba62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofibric acid 40V, Positive-QTOFsplash10-004i-8900000000-12f09e586d2b942896752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofibric acid 10V, Negative-QTOFsplash10-03di-0290000000-e0c9670d14508ef980542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofibric acid 20V, Negative-QTOFsplash10-01t9-0940000000-191878b49349755ae2342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofibric acid 40V, Negative-QTOFsplash10-004i-2900000000-5553fd61525ebc25a6fd2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13700
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClofibric_acid
METLIN IDNot Available
PubChem Compound2797
PDB IDNot Available
ChEBI ID34648
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]