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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:28:10 UTC

Update Date

2021-09-26 22:58:26 UTC

HMDB ID

HMDB0248241

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Diphenylacrylic acid

Description

2,3-Diphenylacrylic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 2,3-Diphenylacrylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-diphenylacrylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Diphenylacrylic 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

HMDB0248241
     RDKit          3D
2,3-Diphenylacrylic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9249   -0.5074   -2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.4471   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.7771   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -0.0578   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.2716    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    0.2925    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.0961   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.0508   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    0.1883   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.6284    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.5733    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.0506    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.0801    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.1316    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    0.0541    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -0.0755   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -0.1228   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.7635   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.5670    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    1.8131   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    1.6965   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.1505   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -1.2923    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.2156    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.1308    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    0.2342    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.0993    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.1368   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -0.2083   -1.6147 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  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  6  1  0
 17 12  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv1652309112103282D          

 17 18  0  0  0  0            999 V2000
    1.4289   -4.1250    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
    0.7145   -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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.7145   -1.2375    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
  7  4  1  4  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248241

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)

> <INCHI_KEY>
BIDDLDNGQCUOJQ-UHFFFAOYSA-N

> <FORMULA>
C15H12O2

> <MOLECULAR_WEIGHT>
224.259

> <EXACT_MASS>
224.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.76461743089351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenylprop-2-enoic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.804174055333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.440545163693743

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.51200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diphenylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248241
     RDKit          3D
2,3-Diphenylacrylic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9249   -0.5074   -2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.4471   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.7771   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -0.0578   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.2716    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    0.2925    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.0961   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.0508   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    0.1883   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.6284    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.5733    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.0506    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.0801    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.1316    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    0.0541    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -0.0755   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -0.1228   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.7635   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.5670    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    1.8131   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    1.6965   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.1505   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -1.2923    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.2156    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.1308    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    0.2342    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.0993    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.1368   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -0.2083   -1.6147 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  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  6  1  0
 17 12  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  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                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0248241
HETATM    1  O1  UNL     1      -0.925  -0.507  -2.162  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.254  -0.447  -1.697  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.248  -0.777  -2.575  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.488  -0.058  -0.343  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.517   0.272   0.481  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.926   0.292   0.147  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.494   1.096  -0.807  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.861   1.051  -1.096  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.702   0.188  -0.427  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.151  -0.628   0.537  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.804  -0.573   0.810  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.846  -0.051   0.227  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.063   0.080   1.599  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.358   0.132   2.125  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.452   0.054   1.302  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.274  -0.075  -0.055  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.967  -0.123  -0.544  1.00  0.00           C  
HETATM   18  H1  UNL     1       1.477  -1.764  -2.723  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.244   0.567   1.492  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.874   1.813  -1.351  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.286   1.696  -1.856  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.769   0.150  -0.650  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.805  -1.292   1.051  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.350  -1.216   1.574  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.277   0.131   2.300  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.500   0.234   3.195  1.00  0.00           H  
HETATM   27  H10 UNL     1       5.433   0.099   1.765  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.138  -0.137  -0.702  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.931  -0.208  -1.615  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    5   12
CONECT    5    6   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   24
CONECT   12   13   13   17
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   29
END

HMDB0248241
     RDKit          3D
2,3-Diphenylacrylic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9249   -0.5074   -2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.4471   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.7771   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -0.0578   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.2716    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    0.2925    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.0961   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.0508   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    0.1883   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.6284    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.5733    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.0506    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.0801    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.1316    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    0.0541    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -0.0755   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -0.1228   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.7635   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.5670    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    1.8131   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    1.6965   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.1505   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -1.2923    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.2156    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.1308    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    0.2342    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.0993    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.1368   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -0.2083   -1.6147 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  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  6  1  0
 17 12  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Diphenylacrylate	Generator

Chemical Formula

C₁₅H₁₂O₂

Average Molecular Weight

224.259

Monoisotopic Molecular Weight

224.083729626

IUPAC Name

2,3-diphenylprop-2-enoic acid

Traditional Name

2,3-diphenylprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)

InChI Key

BIDDLDNGQCUOJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Cinnamic acid or derivatives
Cinnamic acid
Styrene
Benzenoid
Monocyclic benzene moiety
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)

Source

Exogenous

Exogenous (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	3.65	ALOGPS
logP	3.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.44	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	67.51 m³·mol⁻¹	ChemAxon
Polarizability	23.76 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]+	151.11	30932474
DeepCCS	[M-H]-	148.715	30932474
DeepCCS	[M-2H]-	181.88	30932474
DeepCCS	[M+Na]+	157.023	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	154.0	32859911
AllCCS	[M+Na]+	155.2	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	150.9	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.384 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2662.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	509.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	198.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	291.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	680.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	797.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1453.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	585.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1424.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	410.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	277.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diphenylacrylic acid	OC(=O)C(=CC1=CC=CC=C1)C1=CC=CC=C1	3251.3	Standard polar	33892256
2,3-Diphenylacrylic acid	OC(=O)C(=CC1=CC=CC=C1)C1=CC=CC=C1	1873.8	Standard non polar	33892256
2,3-Diphenylacrylic acid	OC(=O)C(=CC1=CC=CC=C1)C1=CC=CC=C1	1964.8	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 - 2,3-Diphenylacrylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0920000000-c408b7b1b78e9ea80238	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diphenylacrylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diphenylacrylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diphenylacrylic 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 - 2,3-Diphenylacrylic acid 10V, Positive-QTOF	splash10-004i-0190000000-7928ec39610cf7cabdc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylacrylic acid 20V, Positive-QTOF	splash10-056r-0890000000-c882197d9f2f90b21949	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylacrylic acid 40V, Positive-QTOF	splash10-004i-0900000000-431375782d8218c8d676	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylacrylic acid 10V, Negative-QTOF	splash10-00di-0390000000-aae32999c0655b001feb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylacrylic acid 20V, Negative-QTOF	splash10-004i-0900000000-78445d645773b48f9935	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylacrylic acid 40V, Negative-QTOF	splash10-004i-0900000000-4639ec5d8a28ea61ef4d	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

60043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66677

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 2,3-Diphenylacrylic acid (HMDB0248241)

MOL for HMDB0248241 (2,3-Diphenylacrylic acid)

3D MOL for HMDB0248241 (2,3-Diphenylacrylic acid)

3D SDF for HMDB0248241 (2,3-Diphenylacrylic acid)

3D-SDF for HMDB0248241 (2,3-Diphenylacrylic acid)

PDB for HMDB0248241 (2,3-Diphenylacrylic acid)

3D PDB for HMDB0248241 (2,3-Diphenylacrylic acid)

SMILES for HMDB0248241 (2,3-Diphenylacrylic acid)

INCHI for HMDB0248241 (2,3-Diphenylacrylic acid)

Structure for HMDB0248241 (2,3-Diphenylacrylic acid)

3D Structure for HMDB0248241 (2,3-Diphenylacrylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra