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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:09:21 UTC

Update Date

2021-09-26 22:54:59 UTC

HMDB ID

HMDB0246117

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid

Description

2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((2'-(5-ethyl-3,4-diphenyl-1h-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic 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


  Mrv0541 05041411422D          

 36 40  0  0  0  0            999 V2000
    4.9230    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END

HMDB0246117
     RDKit          3D
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic...
 62 66  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05041411422D          

 36 40  0  0  0  0            999 V2000
    4.9230    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0246117

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C(=NN1C1=CC=CC=C1C1=CC(OCC(O)=O)=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)

> <INCHI_KEY>
SJRVJRYZAQYCEE-UHFFFAOYSA-N

> <FORMULA>
C31H26N2O3

> <MOLECULAR_WEIGHT>
474.5497

> <EXACT_MASS>
474.194342708

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.60233243073698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)phenyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
7.08

> <JCHEM_LOGP>
7.428986494666667

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.864940969205158

> <JCHEM_PKA_STRONGEST_BASIC>
1.72275312348979

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
141.67780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246117
     RDKit          3D
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -0.7589   -1.8686   -2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -0.8120   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -0.6264   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.0480    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.6828   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.1168   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.4331   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    1.8011   -2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    2.6355   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.0464   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.0291    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    0.5171    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    1.8670    2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    2.3320    3.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057    1.4815    3.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    0.1243    3.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -0.3220    2.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -0.7040    1.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -1.0754    0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -1.8077    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -3.1790    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.9283    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -3.3202    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.9774    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.2254    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.1974    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.2022    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.5295    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    2.8353   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.8445   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.2251   -1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.2951   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    0.5596   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.8094   -0.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066   -0.4363   -2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.5491   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -2.5126   -2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.5123   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.4083   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    0.1497   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.0497   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -1.2076   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -0.2158   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    2.1967   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    3.6819   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    2.7069   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    2.5928    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397    3.4060    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    1.8855    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.5880    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449   -1.3980    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -3.6502    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -4.9829    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -3.8924    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.4982    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    0.9756    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    3.3147    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    3.8667   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    0.5026   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    1.7596   -3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.1760   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.2442   -1.0553 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
  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  2  0
 19  3  1  0
 25 20  1  0
 36 26  1  0
 10  5  1  0
 17 12  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 32 60  1  0
 35 61  1  0
 36 62  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   27                                                       
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3   12                                                       
CONECT    6    3   13                                                       
CONECT    7    4   14                                                       
CONECT    8    4   15                                                       
CONECT    9   10   18                                                       
CONECT   10    9   19                                                       
CONECT   11   16   17                                                       
CONECT   12    5   22                                                       
CONECT   13    6   22                                                       
CONECT   14    7   23                                                       
CONECT   15    8   23                                                       
CONECT   16   11   24                                                       
CONECT   17   11   25                                                       
CONECT   18    9   26                                                       
CONECT   19   10   28                                                       
CONECT   20   24   25                                                       
CONECT   21   29   36                                                       
CONECT   22   12   13   30                                                  
CONECT   23   14   15   31                                                  
CONECT   24   16   20   26                                                  
CONECT   25   17   20   36                                                  
CONECT   26   18   24   28                                                  
CONECT   27    2   30   33                                                  
CONECT   28   19   26   33                                                  
CONECT   29   21   34   35                                                  
CONECT   30   22   27   31                                                  
CONECT   31   23   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   27   28   32                                                  
CONECT   34   29                                                            
CONECT   35   29                                                            
CONECT   36   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0246117
HETATM    1  C1  UNL     1      -0.759  -1.869  -2.311  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.037  -0.812  -1.523  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.593  -0.626  -0.171  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.785   0.048   0.102  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.657   0.683  -0.879  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.478  -0.117  -1.639  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.302   0.433  -2.565  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.305   1.801  -2.733  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.496   2.636  -1.989  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.673   2.046  -1.060  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.921  -0.029   1.473  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.003   0.517   2.266  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.220   1.867   2.349  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.275   2.332   3.122  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.106   1.481   3.804  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.888   0.124   3.721  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.843  -0.322   2.955  1.00  0.00           C  
HETATM   18  N1  UNL     1      -0.873  -0.704   1.947  1.00  0.00           N  
HETATM   19  N2  UNL     1      -0.056  -1.075   0.973  1.00  0.00           N  
HETATM   20  C18 UNL     1       1.138  -1.808   1.108  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.132  -3.179   1.406  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.260  -3.928   1.532  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.495  -3.320   1.360  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.541  -1.977   1.068  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.356  -1.225   0.943  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.446   0.197   0.649  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.853   1.202   1.339  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.991   2.529   0.970  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.754   2.835  -0.131  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.396   1.844  -0.888  1.00  0.00           C  
HETATM   31  O1  UNL     1       4.150   2.225  -1.988  1.00  0.00           O  
HETATM   32  C29 UNL     1       4.839   1.295  -2.787  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.890   0.560  -2.021  1.00  0.00           C  
HETATM   34  O2  UNL     1       6.153   0.809  -0.809  1.00  0.00           O  
HETATM   35  O3  UNL     1       6.607  -0.436  -2.665  1.00  0.00           O  
HETATM   36  C31 UNL     1       3.218   0.549  -0.468  1.00  0.00           C  
HETATM   37  H1  UNL     1      -0.014  -2.513  -2.820  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.400  -2.512  -1.673  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.357  -1.408  -3.120  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.102   0.150  -2.112  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.045  -1.050  -1.521  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.454  -1.208  -1.483  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.953  -0.216  -3.167  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.979   2.197  -3.485  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.554   3.682  -2.176  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.041   2.707  -0.484  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.597   2.593   1.834  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.440   3.406   3.181  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.909   1.886   4.389  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.524  -0.588   4.247  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.645  -1.398   2.869  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.179  -3.650   1.539  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.238  -4.983   1.762  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.400  -3.892   1.455  1.00  0.00           H  
HETATM   55  H19 UNL     1       4.491  -1.498   0.933  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.265   0.976   2.203  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.493   3.315   1.555  1.00  0.00           H  
HETATM   58  H22 UNL     1       2.879   3.867  -0.442  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.089   0.503  -3.079  1.00  0.00           H  
HETATM   60  H24 UNL     1       5.245   1.760  -3.697  1.00  0.00           H  
HETATM   61  H25 UNL     1       6.993  -1.176  -2.109  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.701  -0.244  -1.055  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    4   19
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   46
CONECT   11   12   18   18
CONECT   12   13   13   17
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   51
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26
CONECT   26   27   27   36
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   30   58
CONECT   30   31   36   36
CONECT   31   32
CONECT   32   33   59   60
CONECT   33   34   34   35
CONECT   35   61
CONECT   36   62
END

HMDB0246117
     RDKit          3D
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -0.7589   -1.8686   -2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -0.8120   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -0.6264   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.0480    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.6828   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.1168   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.4331   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    1.8011   -2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    2.6355   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.0464   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.0291    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8727   -0.7040    1.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -1.0754    0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4946   -3.3202    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.9774    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.2254    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.1974    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.2022    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.5295    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    2.8353   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.8445   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.2251   -1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.2951   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    0.5596   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.8094   -0.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066   -0.4363   -2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.5491   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -2.5126   -2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.5123   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.4083   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    0.1497   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.0497   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -1.2076   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -0.2158   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    2.1967   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    3.6819   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    2.7069   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    2.5928    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397    3.4060    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    1.8855    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.5880    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449   -1.3980    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -3.6502    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -4.9829    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -3.8924    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.4982    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    0.9756    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    3.3147    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    3.8667   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    0.5026   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    1.7596   -3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.1760   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.2442   -1.0553 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
  4  5  1  0
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  1 38  1  0
  1 39  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetate	Generator
2-{[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl]oxy}acetate	HMDB
2-(2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)biphenyl-3-yloxy)acetic acid	HMDB

Chemical Formula

C₃₁H₂₆N₂O₃

Average Molecular Weight

474.5497

Monoisotopic Molecular Weight

474.194342708

IUPAC Name

2-{3-[2-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)phenyl]phenoxy}acetic acid

Traditional Name

3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(C(=NN1C1=CC=CC=C1C1=CC(OCC(O)=O)=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)

InChI Key

SJRVJRYZAQYCEE-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
Phenoxyacetate
Phenylpyrazole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Azole
Heteroaromatic compound
Pyrazole
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	7.08	ALOGPS
logP	7.43	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.68 m³·mol⁻¹	ChemAxon
Polarizability	51.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.076	30932474
DeepCCS	[M-H]-	198.68	30932474
DeepCCS	[M-2H]-	231.563	30932474
DeepCCS	[M+Na]+	206.988	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid	CCC1=C(C(=NN1C1=CC=CC=C1C1=CC(OCC(O)=O)=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	5691.0	Standard polar	33892256
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid	CCC1=C(C(=NN1C1=CC=CC=C1C1=CC(OCC(O)=O)=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3842.8	Standard non polar	33892256
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid	CCC1=C(C(=NN1C1=CC=CC=C1C1=CC(OCC(O)=O)=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3833.5	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 - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0690-1222900000-ab7bcf78c8e51c83eb0f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic 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-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic 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-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid 10V, Positive-QTOF	splash10-0a6r-0000900000-a8528665600d5cb5551b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid 20V, Positive-QTOF	splash10-004i-0000900000-392deba3e75a41c10b63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid 40V, Positive-QTOF	splash10-0005-2219600000-ee20a44724e987b28f79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid 10V, Negative-QTOF	splash10-00fr-0000900000-f3de7a287a84a8bd1545	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid 20V, Negative-QTOF	splash10-004i-0001900000-1271bd9f0efda4955104	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid 40V, Negative-QTOF	splash10-03dr-0119800000-1042e50e34e0eea9847e	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

17279499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16122583

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-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid (HMDB0246117)

MOL for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

3D MOL for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

3D SDF for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

3D-SDF for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

PDB for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

3D PDB for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

SMILES for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

INCHI for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

Structure for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

3D Structure for HMDB0246117 (2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra