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Showing metabocard for 4-Biphenylcarboxylic acid (HMDB0246379)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:24:15 UTC
Update Date2021-09-26 22:55:25 UTC
HMDB IDHMDB0246379
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Biphenylcarboxylic acid
Description4-Biphenylcarboxylic acid, also known as para phenyl benzoic acid, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on 4-Biphenylcarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-biphenylcarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Biphenylcarboxylic 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 HMDB0246379 (4-Biphenylcarboxylic acid)


  Mrv1652309112101242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -1.6500    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   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246379 (4-Biphenylcarboxylic acid)

HMDB0246379
     RDKit          3D
4-Biphenylcarboxylic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.6631   -1.2215   -1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.4502   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    0.2627    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -0.3371   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.5135    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    0.6055    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.1010   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.0332    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    1.2780    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    1.4893    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    0.4902    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.7518   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.9779   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.9398   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.0500   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2778    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    1.0803    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.2839    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.0922    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    2.4816    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105    0.6606    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -1.5505   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.9399   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.5283   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -1.7008   -1.7828 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
 13  8  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0246379 (4-Biphenylcarboxylic acid)


  Mrv1652309112101242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -1.6500    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   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246379

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)

> <INCHI_KEY>
NNJMFJSKMRYHSR-UHFFFAOYSA-N

> <FORMULA>
C13H10O2

> <MOLECULAR_WEIGHT>
198.221

> <EXACT_MASS>
198.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.315578007026904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-4-carboxylic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.278054086

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.071814764720256

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.450400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1,1'-biphenyl]-4-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246379 (4-Biphenylcarboxylic acid)

HMDB0246379
     RDKit          3D
4-Biphenylcarboxylic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.6631   -1.2215   -1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.4502   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    0.2627    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -0.3371   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.5135    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    0.6055    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.1010   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.0332    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    1.2780    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    1.4893    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    0.4902    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.7518   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.9779   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.9398   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.0500   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2778    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    1.0803    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.2839    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.0922    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    2.4816    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105    0.6606    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -1.5505   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.9399   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.5283   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -1.7008   -1.7828 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
 13  8  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0246379 (4-Biphenylcarboxylic acid)

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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0246379 (4-Biphenylcarboxylic acid)

COMPND    HMDB0246379
HETATM    1  O1  UNL     1       4.663  -1.221  -1.157  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.161  -0.450  -0.290  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.976   0.263   0.559  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.714  -0.337  -0.213  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.175   0.513   0.740  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.785   0.605   0.799  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.031  -0.101  -0.036  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.464   0.033   0.073  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.939   1.278   0.477  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.272   1.489   0.609  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.168   0.490   0.349  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.685  -0.752  -0.056  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.341  -0.978  -0.193  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.498  -0.940  -0.977  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.887  -1.050  -1.056  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.967   0.278   0.555  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.803   1.080   1.409  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.416   1.284   1.562  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.239   2.092   0.691  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.594   2.482   0.930  1.00  0.00           H  
HETATM   21  H6  UNL     1      -5.211   0.661   0.454  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.408  -1.551  -0.264  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.930  -1.940  -0.509  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.113  -1.528  -1.670  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.349  -1.701  -1.783  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   15
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   14
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   23
CONECT   14   15   15   24
CONECT   15   25
END
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SMILES for HMDB0246379 (4-Biphenylcarboxylic acid)

OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
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INCHI for HMDB0246379 (4-Biphenylcarboxylic acid)

InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-BiphenylcarboxylateGenerator
4-Phenylbenzoic acidMeSH
4-Phenylbenzoic acid, potassium saltMeSH
4-Phenylbenzoic acid, sodium saltMeSH
Para phenyl benzoic acidMeSH
Chemical FormulaC13H10O2
Average Molecular Weight198.221
Monoisotopic Molecular Weight198.068079562
IUPAC Name[1,1'-biphenyl]-4-carboxylic acid
Traditional Name[1,1'-biphenyl]-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
InChI KeyNNJMFJSKMRYHSR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP3.2ALOGPS
logP3.28ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.07ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.45 m³·mol⁻¹ChemAxon
Polarizability21.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.32830932474
DeepCCS[M-H]-142.93330932474
DeepCCS[M-2H]-176.30830932474
DeepCCS[M+Na]+151.24130932474
AllCCS[M+H]+142.932859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-144.032859911
AllCCS[M+Na-2H]-143.832859911
AllCCS[M+HCOO]-143.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Biphenylcarboxylic acidOC(=O)C1=CC=C(C=C1)C1=CC=CC=C13219.2Standard polar33892256
4-Biphenylcarboxylic acidOC(=O)C1=CC=C(C=C1)C1=CC=CC=C11895.9Standard non polar33892256
4-Biphenylcarboxylic acidOC(=O)C1=CC=C(C=C1)C1=CC=CC=C11885.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Biphenylcarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-1900000000-cd760948b77d79c5be3e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Biphenylcarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Biphenylcarboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Biphenylcarboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Biphenylcarboxylic acid 10V, Positive-QTOFsplash10-0002-0900000000-254daf27aee8c284a2e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Biphenylcarboxylic acid 20V, Positive-QTOFsplash10-000t-0900000000-f3e6f83f04ed82ad480e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Biphenylcarboxylic acid 40V, Positive-QTOFsplash10-0ugi-1900000000-3174a08d66a81e3b73222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Biphenylcarboxylic acid 10V, Negative-QTOFsplash10-0002-0900000000-028c02b784cecaa309e72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Biphenylcarboxylic acid 20V, Negative-QTOFsplash10-0udj-0900000000-a566d69754c0316c75982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Biphenylcarboxylic acid 40V, Negative-QTOFsplash10-0udi-0900000000-9b2d39521ce74d8c3ebb2021-10-12Wishart 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 ID60090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66724
PDB IDNot Available
ChEBI IDNot Available
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 ]