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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:42:06 UTC

Update Date

2021-09-26 23:18:07 UTC

HMDB ID

HMDB0260156

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

Description

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenyl-C-hydroxycarbonimidoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. Based on a literature review very few articles have been published on 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenyl-C-hydroxycarbonimidoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3r,5r)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic 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


  Mrv1652309122101422D          

 42 45  0  0  0  0            999 V2000
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END

HMDB0260156
     RDKit          3D
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrro...
 77 80  0  0  0  0  0  0  0  0999 V2000
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 37 75  1  0
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 42 77  1  0
M  END


  Mrv1652309122101422D          

 42 45  0  0  0  0            999 V2000
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    1.1285   -2.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5678   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3091   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -4.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -5.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -4.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9501   -3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  2  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
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 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260156

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(CC(O)=O)OO)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35FN2O6/c1-21(2)31-30(33(40)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(42-41)20-28(38)39/h3-16,21,26-27,37,41H,17-20H2,1-2H3,(H,35,40)(H,38,39)

> <INCHI_KEY>
DNDIIQPNVUZGCE-UHFFFAOYSA-N

> <FORMULA>
C33H35FN2O6

> <MOLECULAR_WEIGHT>
574.649

> <EXACT_MASS>
574.247915018

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.674387701239425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.836482144333334

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.728552871033026

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.199344889067981

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746643344539338

> <JCHEM_POLAR_SURFACE_AREA>
121.02000000000001

> <JCHEM_REFRACTIVITY>
159.54859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260156
     RDKit          3D
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrro...
 77 80  0  0  0  0  0  0  0  0999 V2000
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 40 76  1  0
 42 77  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.924 -10.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.069  -9.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.533 -10.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.748  -8.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.779  -6.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.009  -5.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.502  -5.934   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.342  -7.466   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.992  -8.236   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.326  -7.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.660  -8.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.993  -7.466   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.327  -8.236   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.661  -7.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.994  -8.236   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.328  -7.466   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.994  -9.776   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.327  -9.776   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.661 -10.546   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.660  -9.776   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.642  -4.904   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.322  -3.397   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.466  -2.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.931  -2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.251  -4.349   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.107  -5.380   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       4.075  -1.812   0.000  0.00  0.00           F+0
HETATM   28  C   UNK     0      -2.635  -4.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.167  -4.046   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.793  -2.639   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.888  -1.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.356  -1.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.730  -2.961   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.310  -7.109   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.216  -5.863   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -4.937  -8.515   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.468  -8.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.095 -10.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.626 -10.244   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.531  -8.998   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.905  -7.592   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.374  -7.431   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18                                                            
CONECT   20   11                                                            
CONECT   21    7   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28    6   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0260156
HETATM    1  C1  UNL     1      -0.049   2.468   2.224  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.494   2.183   0.777  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.781   2.746   0.002  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.646   0.753   0.563  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.759   0.187  -0.036  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.066   0.708  -0.406  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.662   0.098  -1.338  1.00  0.00           O  
HETATM    8  N1  UNL     1      -3.693   1.791   0.191  1.00  0.00           N  
HETATM    9  C7  UNL     1      -4.977   2.287  -0.147  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.827   1.753  -1.072  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.095   2.282  -1.309  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.510   3.375  -0.589  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.668   3.944   0.359  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.436   3.401   0.559  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.514  -1.193  -0.138  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.456  -2.181  -0.696  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.192  -2.987   0.192  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.102  -3.898  -0.243  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.301  -4.031  -1.602  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.591  -3.253  -2.502  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.658  -2.315  -2.039  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.285  -1.404   0.397  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.290  -2.745   0.499  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.522  -3.534  -0.596  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.022  -4.832  -0.528  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.297  -5.343   0.721  1.00  0.00           C  
HETATM   27  F1  UNL     1       1.798  -6.593   0.852  1.00  0.00           F  
HETATM   28  C25 UNL     1       1.074  -4.565   1.834  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.577  -3.280   1.747  1.00  0.00           C  
HETATM   30  N2  UNL     1       0.243  -0.212   0.818  1.00  0.00           N  
HETATM   31  C27 UNL     1       1.590  -0.195   1.369  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.626  -0.144   0.217  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.992  -0.131   0.854  1.00  0.00           C  
HETATM   34  O2  UNL     1       4.115  -1.324   1.604  1.00  0.00           O  
HETATM   35  C30 UNL     1       5.096  -0.076  -0.167  1.00  0.00           C  
HETATM   36  C31 UNL     1       5.002   1.177  -0.972  1.00  0.00           C  
HETATM   37  C32 UNL     1       5.162   2.395  -0.077  1.00  0.00           C  
HETATM   38  C33 UNL     1       6.484   2.430   0.603  1.00  0.00           C  
HETATM   39  O3  UNL     1       6.847   1.687   1.532  1.00  0.00           O  
HETATM   40  O4  UNL     1       7.409   3.388   0.160  1.00  0.00           O  
HETATM   41  O5  UNL     1       5.923   1.165  -2.020  1.00  0.00           O  
HETATM   42  O6  UNL     1       5.286   1.388  -3.171  1.00  0.00           O  
HETATM   43  H1  UNL     1      -0.033   1.530   2.792  1.00  0.00           H  
HETATM   44  H2  UNL     1       0.890   2.998   2.277  1.00  0.00           H  
HETATM   45  H3  UNL     1      -0.816   3.177   2.688  1.00  0.00           H  
HETATM   46  H4  UNL     1      -1.289   2.856   0.513  1.00  0.00           H  
HETATM   47  H5  UNL     1       1.651   2.527   0.648  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.708   3.851  -0.012  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.794   2.377  -1.013  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.231   2.313   0.999  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.533   0.904  -1.660  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.767   1.860  -2.035  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.482   3.835  -0.701  1.00  0.00           H  
HETATM   54  H12 UNL     1      -7.010   4.832   0.937  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.820   3.883   1.319  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.998  -2.836   1.243  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.688  -4.526   0.404  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.026  -4.750  -2.000  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.760  -3.363  -3.577  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.115  -1.708  -2.758  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.303  -3.126  -1.594  1.00  0.00           H  
HETATM   62  H20 UNL     1       1.200  -5.434  -1.417  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.323  -5.038   2.807  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.421  -2.766   2.672  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.841  -1.148   1.886  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.806   0.593   2.086  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.529  -1.166  -0.238  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.428   0.642  -0.480  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.069   0.748   1.525  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.926  -1.812   1.327  1.00  0.00           H  
HETATM   71  H29 UNL     1       6.040  -0.126   0.412  1.00  0.00           H  
HETATM   72  H30 UNL     1       5.061  -0.995  -0.805  1.00  0.00           H  
HETATM   73  H31 UNL     1       3.995   1.282  -1.465  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.333   2.518   0.642  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.115   3.278  -0.768  1.00  0.00           H  
HETATM   76  H34 UNL     1       8.354   3.172  -0.072  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.624   2.252  -3.564  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5    5   30
CONECT    5    6   15
CONECT    6    7    7    8
CONECT    8    9   50
CONECT    9   10   10   14
CONECT   10   11   51
CONECT   11   12   12   52
CONECT   12   13   53
CONECT   13   14   14   54
CONECT   14   55
CONECT   15   16   22   22
CONECT   16   17   17   21
CONECT   17   18   56
CONECT   18   19   19   57
CONECT   19   20   58
CONECT   20   21   21   59
CONECT   21   60
CONECT   22   23   30
CONECT   23   24   24   29
CONECT   24   25   61
CONECT   25   26   26   62
CONECT   26   27   28
CONECT   28   29   29   63
CONECT   29   64
CONECT   30   31
CONECT   31   32   65   66
CONECT   32   33   67   68
CONECT   33   34   35   69
CONECT   34   70
CONECT   35   36   71   72
CONECT   36   37   41   73
CONECT   37   38   74   75
CONECT   38   39   39   40
CONECT   40   76
CONECT   41   42
CONECT   42   77
END

HMDB0260156
     RDKit          3D
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrro...
 77 80  0  0  0  0  0  0  0  0999 V2000
   -0.0485    2.4682    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    2.1826    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    2.7458    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    0.7532    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    0.1873   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.7083   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.0983   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.7912    0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771    2.2867   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272    1.7527   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946    2.2823   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5097    3.3749   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6682    3.9441    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356    3.4005    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -1.1933   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.1811   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -2.9873    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024   -3.8983   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -4.0312   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -3.2530   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -2.3152   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -1.4038    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -2.7453    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -3.5340   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -4.8324   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -5.3435    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -6.5925    0.8515 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -4.5651    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -3.2802    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.2123    0.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.1950    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.1436    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.1312    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.3240    1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.0756   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    1.1769   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    2.3946   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    2.4303    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468    1.6866    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    3.3875    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    1.1654   -2.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    1.3880   -3.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.5301    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    2.9984    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    3.1773    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.8557    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    2.5271    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.8515   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    2.3767   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.3128    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331    0.9039   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665    1.8602   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4824    3.8351   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    4.8316    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    3.8827    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -2.8356    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -4.5260    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -4.7498   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -3.3634   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -1.7083   -2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -3.1261   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -5.4343   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -5.0381    2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -2.7658    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.1482    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.5926    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.1663   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.6424   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    0.7483    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.8124    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.1255    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -0.9953   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    1.2825   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    2.5177    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    3.2775   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    3.1720   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    2.2516   -3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 30  4  1  0
 14  9  1  0
 21 16  1  0
 29 23  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenyl-C-hydroxycarbonimidoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoate	Generator
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoate	Generator

Chemical Formula

C₃₃H₃₅FN₂O₆

Average Molecular Weight

574.649

Monoisotopic Molecular Weight

574.247915018

IUPAC Name

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

Traditional Name

7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(CC(O)=O)OO)C1=CC=C(F)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H35FN2O6/c1-21(2)31-30(33(40)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(42-41)20-28(38)39/h3-16,21,26-27,37,41H,17-20H2,1-2H3,(H,35,40)(H,38,39)

InChI Key

DNDIIQPNVUZGCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Diphenylpyrroles

Alternative Parents

Substituents

2,3-diphenylpyrrole
Aromatic anilide
Medium-chain fatty acid
Pyrrole-3-carboxylic acid or derivatives
Pyrrole-3-carboxamide
Hydroperoxy fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Halogenated fatty acid
Halobenzene
Fluorobenzene
Fatty acyl
Fatty acid
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Secondary alcohol
Hydroperoxide
Carboxamide group
Alkyl hydroperoxide
Azacycle
Peroxol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.06	ALOGPS
logP	5.84	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.02 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	159.55 m³·mol⁻¹	ChemAxon
Polarizability	61.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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
AllCCS	[M+H]+	237.626	32859911
AllCCS	[M+H-H2O]+	236.232	32859911
AllCCS	[M+Na]+	239.243	32859911
AllCCS	[M+NH4]+	238.887	32859911
AllCCS	[M-H]-	229.601	32859911
AllCCS	[M+Na-2H]-	231.206	32859911
AllCCS	[M+HCOO]-	233.121	32859911
DeepCCS	[M+H]+	223.016	30932474
DeepCCS	[M-H]-	220.708	30932474
DeepCCS	[M-2H]-	253.949	30932474
DeepCCS	[M+Na]+	228.911	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid	CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(CC(O)=O)OO)C1=CC=C(F)C=C1)C1=CC=CC=C1	5967.4	Standard polar	33892256
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid	CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(CC(O)=O)OO)C1=CC=C(F)C=C1)C1=CC=CC=C1	3802.3	Standard non polar	33892256
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid	CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(CC(O)=O)OO)C1=CC=C(F)C=C1)C1=CC=CC=C1	4586.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid,3TMS,isomer #1	CC(C)C1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)OO)O[Si](C)(C)C	4187.9	Semi standard non polar	33892256
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid,3TMS,isomer #1	CC(C)C1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)OO)O[Si](C)(C)C	3429.8	Standard non polar	33892256
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid,3TMS,isomer #1	CC(C)C1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)OO)O[Si](C)(C)C	5197.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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

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

Not Available

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 (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid (HMDB0260156)

MOL for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D MOL for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D SDF for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D-SDF for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

PDB for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D PDB for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

SMILES for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

INCHI for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

Structure for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D Structure for HMDB0260156 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra