Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:42:31 UTC

Update Date

2021-09-26 22:54:14 UTC

HMDB ID

HMDB0245651

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Biphenylacetic acid

Description

3-Biphenylacetic acid, also known as 3-biphenylacetate or traxam, 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 very few articles have been published on 3-Biphenylacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-biphenylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Biphenylacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245651
     RDKit          3D
3-Biphenylacetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.4062   -0.6088    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.0404    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    0.6244    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.2159   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.4568   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -1.7636   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.4479   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.7668   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.4589   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.2205    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.5812   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.2672    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.5669    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    0.2123    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.4405    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.1754   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    0.8045   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.3203   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -0.0463   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -2.3306   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -3.4878   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -2.2673   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    2.1505   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    3.3323    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    2.1651    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.3072    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.4929    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.1987   -0.0163 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  2  0
  6  7  1  0
  7  8  2  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
 14 15  2  0
  9 16  2  0
 16  5  1  0
 15 10  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END


  Mrv1652309112100422D          

 16 17  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    1.2375    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
   -1.4289    2.4750    0.0000 O   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  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245651

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)

> <INCHI_KEY>
VLQLJPWPRYUYMK-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.248

> <EXACT_MASS>
212.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.01352453129899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1,1'-biphenyl]-3-yl}acetic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.258219467333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.792487251342687

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.50180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1,1'-biphenyl]-3-ylacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245651
     RDKit          3D
3-Biphenylacetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.4062   -0.6088    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.0404    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    0.6244    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.2159   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.4568   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -1.7636   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.4479   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.7668   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.4589   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.2205    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.5812   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.2672    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.5669    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    0.2123    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.4405    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.1754   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    0.8045   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.3203   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -0.0463   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -2.3306   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -3.4878   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -2.2673   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    2.1505   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    3.3323    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    2.1651    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.3072    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.4929    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.1987   -0.0163 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  2  0
  6  7  1  0
  7  8  2  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
 14 15  2  0
  9 16  2  0
 16  5  1  0
 15 10  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  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       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   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   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   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0245651
HETATM    1  O1  UNL     1      -3.406  -0.609   1.486  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.880   0.040   0.522  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.124   0.624   0.646  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.165   0.216  -0.760  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.845  -0.457  -0.764  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.775  -1.764  -1.192  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.553  -2.448  -1.216  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.567  -1.767  -0.798  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.542  -0.459  -0.363  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.759   0.220   0.071  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.889   1.581  -0.109  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.013   2.267   0.280  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.057   1.567   0.877  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.960   0.212   1.071  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.804  -0.441   0.661  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.693   0.175  -0.357  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.699   0.805  -0.166  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.944   1.320  -0.841  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.773  -0.046  -1.641  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.627  -2.331  -1.526  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.525  -3.488  -1.561  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.533  -2.267  -0.804  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.093   2.150  -0.571  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.075   3.332   0.121  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.915   2.165   1.161  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.783  -0.307   1.535  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.729  -1.493   0.812  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.710   1.199  -0.016  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6    6   16
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   16   16
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   27
CONECT   16   28
END

HMDB0245651
     RDKit          3D
3-Biphenylacetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.4062   -0.6088    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.0404    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    0.6244    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.2159   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.4568   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -1.7636   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.4479   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.7668   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.4589   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.2205    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.5812   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.2672    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.5669    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    0.2123    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.4405    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.1754   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    0.8045   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.3203   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -0.0463   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -2.3306   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -3.4878   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -2.2673   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    2.1505   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    3.3323    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    2.1651    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.3072    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.4929    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.1987   -0.0163 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  2  0
  6  7  1  0
  7  8  2  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
 14 15  2  0
  9 16  2  0
 16  5  1  0
 15 10  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Biphenylacetate	Generator
3-Biphenylylacetic acid	HMDB
4-Biphenylylacetic acid	HMDB
Traxam	HMDB
Biphenylacetic acid	HMDB
Biphenylylacetic acid	HMDB
Biphenylylacetic acid, 14C-labeled	HMDB
Felbinac	HMDB

Chemical Formula

C₁₄H₁₂O₂

Average Molecular Weight

212.248

Monoisotopic Molecular Weight

212.083729626

IUPAC Name

2-{[1,1'-biphenyl]-3-yl}acetic acid

Traditional Name

[1,1'-biphenyl]-3-ylacetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC=CC(=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)

InChI Key

VLQLJPWPRYUYMK-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.44	ALOGPS
logP	3.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.5 m³·mol⁻¹	ChemAxon
Polarizability	23.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.578	30932474
DeepCCS	[M-H]-	145.182	30932474
DeepCCS	[M-2H]-	178.448	30932474
DeepCCS	[M+Na]+	153.491	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Biphenylacetic acid	OC(=O)CC1=CC=CC(=C1)C1=CC=CC=C1	3334.8	Standard polar	33892256
3-Biphenylacetic acid	OC(=O)CC1=CC=CC(=C1)C1=CC=CC=C1	1990.4	Standard non polar	33892256
3-Biphenylacetic acid	OC(=O)CC1=CC=CC(=C1)C1=CC=CC=C1	1949.5	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 - 3-Biphenylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0900000000-eec83707a8c4b69e50d0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Biphenylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Biphenylacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Biphenylacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Biphenylacetic acid 10V, Positive-QTOF	splash10-02ta-0950000000-d73893b12acbf8f0cf06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Biphenylacetic acid 20V, Positive-QTOF	splash10-014i-0930000000-32bc181fa4fba7018674	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Biphenylacetic acid 40V, Positive-QTOF	splash10-014i-0900000000-bee6576d3c3376835898	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Biphenylacetic acid 10V, Negative-QTOF	splash10-014i-0930000000-aa3c3762e64abec2b96c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Biphenylacetic acid 20V, Negative-QTOF	splash10-014i-0900000000-05aecce78fb6c7de11ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Biphenylacetic acid 40V, Negative-QTOF	splash10-014i-1900000000-99146e7f4a2f0ae3f06a	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

29821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

32153

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 3-Biphenylacetic acid (HMDB0245651)

MOL for HMDB0245651 (3-Biphenylacetic acid)

3D MOL for HMDB0245651 (3-Biphenylacetic acid)

3D SDF for HMDB0245651 (3-Biphenylacetic acid)

3D-SDF for HMDB0245651 (3-Biphenylacetic acid)

PDB for HMDB0245651 (3-Biphenylacetic acid)

3D PDB for HMDB0245651 (3-Biphenylacetic acid)

SMILES for HMDB0245651 (3-Biphenylacetic acid)

INCHI for HMDB0245651 (3-Biphenylacetic acid)

Structure for HMDB0245651 (3-Biphenylacetic acid)

3D Structure for HMDB0245651 (3-Biphenylacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra