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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:48:51 UTC

Update Date

2021-09-26 23:03:28 UTC

HMDB ID

HMDB0251455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphenylacetic acid

Description

Diphenylacetic acid, also known as 2,2-diphenylacetate or a-phenylbenzeneacetate, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylacetic acid is a weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenylacetic 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

HMDB0251455
     RDKit          3D
Diphenylacetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7223    2.2329   -1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.2757   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.3384   -2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.0879   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    0.1529   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    1.2939    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.2982    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.1769    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -0.9709    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.9730   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.2554   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.5593   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.8544    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -0.8320    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.4670    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.7728    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.4692   -3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.7726   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    2.1971    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    2.1908    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942    0.1959    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -1.8763    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -1.8939   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -2.3612   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -2.8827    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.0271    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    1.2899    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    1.8193    0.0481 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  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 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

DFA
  Mrv0541 02231217022D          

 16 17  0  0  0  0            999 V2000
    1.0339    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  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
M  END
> <DATABASE_ID>
HMDB0251455

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
PYHXGXCGESYPCW-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.610233233876944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-diphenylacetic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.287784356333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4314729660892995

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.035100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251455
     RDKit          3D
Diphenylacetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7223    2.2329   -1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.2757   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.3384   -2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.0879   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    0.1529   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    1.2939    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.2982    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.1769    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -0.9709    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.9730   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.2554   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.5593   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.8544    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -0.8320    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.4670    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.7728    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.4692   -3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.7726   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    2.1971    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    2.1908    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942    0.1959    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -1.8763    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -1.8939   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -2.3612   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -2.8827    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.0271    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    1.2899    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    1.8193    0.0481 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  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 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                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DFA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.930   1.312   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.930   2.852   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.071   3.622   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.737   2.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.737   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.071   0.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.405   1.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.405   2.852   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.596  -0.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.930  -1.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.930  -3.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.596  -4.078   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.737  -3.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.737  -1.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.596   0.542   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.264   0.542   0.000  0.00  0.00           O+0
CONECT    1    2   15   16                                                  
CONECT    2    1                                                            
CONECT    3    4    8                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7                                                       
CONECT    9   10   14   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
CONECT   15    1    5    9                                                  
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0251455
HETATM    1  O1  UNL     1       0.722   2.233  -1.968  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.083   1.276  -1.973  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.177   1.338  -2.824  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.096   0.088  -1.106  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.287   0.153  -0.251  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.684   1.294   0.424  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.811   1.298   1.213  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.597   0.177   1.370  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.219  -0.971   0.706  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.090  -0.973  -0.083  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.146  -0.255  -0.345  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.557  -1.559  -0.160  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.711  -1.854   0.549  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.472  -0.832   1.085  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.048   0.467   0.893  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.898   0.773   0.187  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.391   0.469  -3.327  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.250  -0.773  -1.825  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.097   2.197   0.331  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.148   2.191   1.759  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.494   0.196   2.003  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.818  -1.876   0.809  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.803  -1.894  -0.604  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.979  -2.361  -0.570  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.051  -2.883   0.704  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.392  -1.027   1.653  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.629   1.290   1.305  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.583   1.819   0.048  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   11   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Diphenylacetic acid	ChEBI
alpha-Phenylbenzeneacetic acid	ChEBI
Diphenylethanoic acid	ChEBI
2,2-Diphenylacetate	Generator
a-Phenylbenzeneacetate	Generator
a-Phenylbenzeneacetic acid	Generator
alpha-Phenylbenzeneacetate	Generator
Α-phenylbenzeneacetate	Generator
Α-phenylbenzeneacetic acid	Generator
Diphenylethanoate	Generator
Diphenylacetate	Generator
Diphenylacetic acid, sodium salt	MeSH
Diphenylacetic acid, potassium salt	MeSH

Chemical Formula

C₁₄H₁₂O₂

Average Molecular Weight

212.2439

Monoisotopic Molecular Weight

212.083729628

IUPAC Name

2,2-diphenylacetic acid

Traditional Name

diphenylacetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

PYHXGXCGESYPCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
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

monocarboxylic acid (CHEBI:41967 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251455)

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	2.79	ALOGPS
logP	3.29	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.43	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	62.04 m³·mol⁻¹	ChemAxon
Polarizability	22.61 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]+	146.415	30932474
DeepCCS	[M-H]-	144.02	30932474
DeepCCS	[M-2H]-	177.258	30932474
DeepCCS	[M+Na]+	152.328	30932474
AllCCS	[M+H]+	146.8	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphenylacetic acid	OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3287.5	Standard polar	33892256
Diphenylacetic acid	OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	1876.5	Standard non polar	33892256
Diphenylacetic acid	OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	1838.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Diphenylacetic acid EI-B (Non-derivatized)	splash10-014i-0910000000-5402c61b553fa7bf5889	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2900000000-4137732f94c818530e43	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenylacetic acid LC-ESI-qTof , Positive-QTOF	splash10-00ov-0941000000-088245d4060300c28913	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenylacetic acid , positive-QTOF	splash10-0gb9-0900000000-3ad57332028129a72b67	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 10V, Positive-QTOF	splash10-03xr-0970000000-922dcbd82004672c360a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 20V, Positive-QTOF	splash10-014i-0910000000-a4567629d4271f604064	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 40V, Positive-QTOF	splash10-014i-2900000000-b594033100c696a76226	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 10V, Negative-QTOF	splash10-03di-0490000000-0c52ee8b141ec6f390b7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 20V, Negative-QTOF	splash10-014i-1930000000-dcae85c46aa20c84fdca	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 40V, Negative-QTOF	splash10-00or-9600000000-b152c91c58be36e8e7f4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 10V, Positive-QTOF	splash10-014i-0920000000-583aee9cb1266e1c58ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 20V, Positive-QTOF	splash10-014i-0900000000-c692fb05e504a5da303a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 40V, Positive-QTOF	splash10-014i-0900000000-f929d51a1bb14771ce19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 10V, Negative-QTOF	splash10-02t9-0940000000-ff8fc490c128b3d94eb7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 20V, Negative-QTOF	splash10-014i-0930000000-05d334a230fe461e4349	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylacetic acid 40V, Negative-QTOF	splash10-014i-0900000000-7ce397f0ae84af04715b	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

DB03588

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8333

PDB ID

Not Available

ChEBI ID

41967

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 Diphenylacetic acid (HMDB0251455)

MOL for HMDB0251455 (Diphenylacetic acid)

3D MOL for HMDB0251455 (Diphenylacetic acid)

3D SDF for HMDB0251455 (Diphenylacetic acid)

3D-SDF for HMDB0251455 (Diphenylacetic acid)

PDB for HMDB0251455 (Diphenylacetic acid)

3D PDB for HMDB0251455 (Diphenylacetic acid)

SMILES for HMDB0251455 (Diphenylacetic acid)

INCHI for HMDB0251455 (Diphenylacetic acid)

Structure for HMDB0251455 (Diphenylacetic acid)

3D Structure for HMDB0251455 (Diphenylacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra