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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:01:29 UTC

Update Date

2021-09-26 22:56:26 UTC

HMDB ID

HMDB0247006

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Biphenylylacetic acid methyl ester

Description

4-Biphenylylacetic acid methyl ester, also known as bpaa-me, 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 4-Biphenylylacetic acid methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-biphenylylacetic acid methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Biphenylylacetic acid methyl ester 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

HMDB0247006
     RDKit          3D
4-Biphenylylacetic acid methyl ester
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.8201   -0.9608   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -0.1515   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.1001   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -0.7778   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.6983    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.5328    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    1.3988   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.2376   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.2380    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.0903   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.1488   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.9837   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043   -0.2737   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -1.3466   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.1706   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6202    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.4884    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -2.0324   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -0.8591   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -0.5578   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.3963    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.7926    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.1819   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.9300   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.1483   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.8432   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -0.3622   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -2.3349   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -2.0091    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.4093    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -1.1661    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  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
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17  6  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END


  Mrv1652309112102012D          

 17 18  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
    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   -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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247006

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O2/c1-17-15(16)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3

> <INCHI_KEY>
SRIBJRZQDFBVQC-UHFFFAOYSA-N

> <FORMULA>
C15H14O2

> <MOLECULAR_WEIGHT>
226.275

> <EXACT_MASS>
226.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.241516696269755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{[1,1'-biphenyl]-4-yl}acetate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.404113523333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.077444127180157

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
67.27090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [1,1'-biphenyl]-4-ylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247006
     RDKit          3D
4-Biphenylylacetic acid methyl ester
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.8201   -0.9608   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -0.1515   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.1001   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -0.7778   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.6983    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.5328    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    1.3988   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.2376   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.2380    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.0903   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.1488   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.9837   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043   -0.2737   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -1.3466   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.1706   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6202    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.4884    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -2.0324   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -0.8591   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -0.5578   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.3963    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.7926    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.1819   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.9300   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.1483   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.8432   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -0.3622   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -2.3349   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -2.0091    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.4093    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -1.1661    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  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
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17  6  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0247006
HETATM    1  C1  UNL     1       5.820  -0.961  -1.011  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.158  -0.152  -0.030  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.775  -0.100  -0.016  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.161  -0.778  -0.879  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.977   0.698   0.946  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.515   0.533   0.691  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.871   1.399  -0.166  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.481   1.238  -0.405  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.233   0.238   0.179  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.658   0.090  -0.097  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.498   1.149  -0.374  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.847   0.984  -0.635  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.404  -0.274  -0.624  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.585  -1.347  -0.350  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.232  -1.171  -0.090  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.565  -0.620   1.037  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.783  -0.488   1.298  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.844  -2.032  -0.698  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.348  -0.859  -1.998  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.850  -0.558  -1.088  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.147   0.396   1.999  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.213   1.793   0.886  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.470   2.182  -0.620  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.964   1.930  -1.081  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.054   2.148  -0.383  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.496   1.843  -0.852  1.00  0.00           H  
HETATM   27  H10 UNL     1      -6.466  -0.362  -0.834  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.023  -2.335  -0.340  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.593  -2.009   0.125  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.116  -1.409   1.508  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.283  -1.166   1.969  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   21   22
CONECT    6    7    7   17
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   29
CONECT   16   17   17   30
CONECT   17   31
END

HMDB0247006
     RDKit          3D
4-Biphenylylacetic acid methyl ester
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.8201   -0.9608   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -0.1515   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.1001   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -0.7778   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.6983    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.5328    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    1.3988   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.2376   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.2380    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.0903   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.1488   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.9837   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043   -0.2737   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -1.3466   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.1706   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6202    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.4884    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -2.0324   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -0.8591   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -0.5578   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.3963    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.7926    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.1819   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.9300   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.1483   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.8432   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -0.3622   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -2.3349   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -2.0091    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.4093    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -1.1661    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  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
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17  6  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Biphenylylacetate methyl ester	Generator
BPAA-me	HMDB

Chemical Formula

C₁₅H₁₄O₂

Average Molecular Weight

226.275

Monoisotopic Molecular Weight

226.099379691

IUPAC Name

methyl 2-{[1,1'-biphenyl]-4-yl}acetate

Traditional Name

methyl [1,1'-biphenyl]-4-ylacetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O2/c1-17-15(16)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChI Key

SRIBJRZQDFBVQC-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
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
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	3.88	ALOGPS
logP	3.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.27 m³·mol⁻¹	ChemAxon
Polarizability	25.24 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]+	153.805	30932474
DeepCCS	[M-H]-	151.42	30932474
DeepCCS	[M-2H]-	184.306	30932474
DeepCCS	[M+Na]+	159.871	30932474
AllCCS	[M+H]+	151.5	32859911
AllCCS	[M+H-H2O]+	147.3	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	155.1	32859911
AllCCS	[M+HCOO]-	155.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Biphenylylacetic acid methyl ester	COC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1	2766.2	Standard polar	33892256
4-Biphenylylacetic acid methyl ester	COC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1	1924.3	Standard non polar	33892256
4-Biphenylylacetic acid methyl ester	COC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1	1947.1	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 - 4-Biphenylylacetic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1910000000-36870f04b1c0a4af65b5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Biphenylylacetic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 4-Biphenylylacetic acid methyl ester 10V, Positive-QTOF	splash10-004i-0490000000-b5a174b384e4d4b32444	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Biphenylylacetic acid methyl ester 20V, Positive-QTOF	splash10-0690-0960000000-5ba5eb1aa8a1e55ff4fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Biphenylylacetic acid methyl ester 40V, Positive-QTOF	splash10-014i-0900000000-d34a70a876295b1fe0bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Biphenylylacetic acid methyl ester 10V, Negative-QTOF	splash10-004i-0090000000-b8722e88a10bd19f16df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Biphenylylacetic acid methyl ester 20V, Negative-QTOF	splash10-004i-0790000000-846bee47b117a53e2d60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Biphenylylacetic acid methyl ester 40V, Negative-QTOF	splash10-0gbc-0900000000-a93d57ddd9810ebfab26	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

2338584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3080863

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 4-Biphenylylacetic acid methyl ester (HMDB0247006)

MOL for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

3D MOL for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

3D SDF for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

3D-SDF for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

PDB for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

3D PDB for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

SMILES for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

INCHI for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

Structure for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

3D Structure for HMDB0247006 (4-Biphenylylacetic acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra