Hmdb loader

Showing metabocard for Clofibric acid (HMDB0250341)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
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
Thumb
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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0250341 (Clofibric acid)

CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
Download

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)
Download
View in JSmolView Stereo Labels
Synonyms
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
Not AvailableNot 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
Predicted Chromatographic Properties
Spectra
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 ]