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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:16 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251477

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dirlotapide

Description

Dirlotapide belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Dirlotapide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dirlotapide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dirlotapide 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

  Mrv1652309112110502D          

 50 55  0  0  0  0            999 V2000
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END

HMDB0251477
     RDKit          3D
Dirlotapide
 83 88  0  0  0  0  0  0  0  0999 V2000
    7.3075    2.5428   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    1.5859   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410    1.3177    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601    0.3709    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709   -0.0517    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5034   -0.9000    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358   -1.3464   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540   -0.9518   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -0.0974   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    1.0184   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    1.2751   -1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112110502D          

 50 55  0  0  0  0            999 V2000
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0251477

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=C(C=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)

> <INCHI_KEY>
TUOSYWCFRFNJBS-UHFFFAOYSA-N

> <FORMULA>
C40H33F3N4O3

> <MOLECULAR_WEIGHT>
674.724

> <EXACT_MASS>
674.250475428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3694816361739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[benzyl(methyl)carbamoyl](phenyl)methyl}carbamoyl)-1-methyl-1H-indol-5-yl]-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
7.686255356000002

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.998815325082784

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.488791504289306

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8961270844240858

> <JCHEM_POLAR_SURFACE_AREA>
83.44

> <JCHEM_REFRACTIVITY>
189.20789999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[benzyl(methyl)carbamoyl](phenyl)methylcarbamoyl}-1-methylindol-5-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251477
     RDKit          3D
Dirlotapide
 83 88  0  0  0  0  0  0  0  0999 V2000
    7.3075    2.5428   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4410    1.3177    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601    0.3709    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709   -0.0517    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5034   -0.9000    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358   -1.3464   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540   -0.9518   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -0.0974   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    1.0184   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    1.2751   -1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.531  -2.073   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.199   2.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.533   1.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.533   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.533  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       9.199  -8.233   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      10.739  -6.693   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       7.659  -6.693   0.000  0.00  0.00           F+0
HETATM   28  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.483   0.031   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -3.483  -2.637   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.333  -1.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.103   0.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.333   1.365   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.793   1.365   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.793  -3.970   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.023  -5.304   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -7.333  -3.970   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -8.103  -2.637   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.103  -5.304   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.643  -5.304   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.413  -6.638   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.953  -6.638   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.723  -5.304   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.953  -3.970   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.413  -3.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    4   29                                                       
CONECT   29   28    2   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   33   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0251477
HETATM    1  C1  UNL     1       7.308   2.543  -1.360  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.685   1.586  -0.421  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.441   1.318   0.753  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.560   0.371   0.457  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.471  -0.052   1.408  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.503  -0.900   1.092  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.636  -1.346  -0.204  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.754  -0.952  -1.167  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.722  -0.097  -0.827  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.473   1.018  -0.738  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.935   1.275  -1.878  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.698   0.122   0.131  1.00  0.00           C  
HETATM   13  N2  UNL     1       3.349  -0.078  -0.442  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.283   0.428   0.280  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.597   0.998   1.408  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.865   0.424  -0.037  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.100   0.930   0.842  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.350   0.826   0.272  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.601   1.176   0.660  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.720   0.972  -0.156  1.00  0.00           C  
HETATM   21  N3  UNL     1      -4.974   1.448   0.275  1.00  0.00           N  
HETATM   22  C17 UNL     1      -6.248   1.330  -0.346  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.405   0.715  -1.393  1.00  0.00           O  
HETATM   24  C18 UNL     1      -7.325   2.033   0.391  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.033   3.370   0.760  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.930   4.137   1.459  1.00  0.00           C  
HETATM   27  C21 UNL     1      -9.126   3.553   1.789  1.00  0.00           C  
HETATM   28  C22 UNL     1      -9.407   2.261   1.436  1.00  0.00           C  
HETATM   29  C23 UNL     1      -8.486   1.457   0.709  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.927   0.123   0.353  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.141  -0.999   0.381  1.00  0.00           C  
HETATM   32  C26 UNL     1      -8.726  -2.234   0.056  1.00  0.00           C  
HETATM   33  C27 UNL     1     -10.046  -2.394  -0.291  1.00  0.00           C  
HETATM   34  C28 UNL     1     -10.660  -3.700  -0.654  1.00  0.00           C  
HETATM   35  F1  UNL     1     -10.306  -3.999  -1.958  1.00  0.00           F  
HETATM   36  F2  UNL     1     -12.028  -3.560  -0.619  1.00  0.00           F  
HETATM   37  F3  UNL     1     -10.334  -4.700   0.246  1.00  0.00           F  
HETATM   38  C29 UNL     1     -10.810  -1.232  -0.308  1.00  0.00           C  
HETATM   39  C30 UNL     1     -10.295  -0.022  -0.005  1.00  0.00           C  
HETATM   40  C31 UNL     1      -3.525   0.408  -1.361  1.00  0.00           C  
HETATM   41  C32 UNL     1      -2.225   0.050  -1.757  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.136   0.254  -0.957  1.00  0.00           C  
HETATM   43  N4  UNL     1       0.192   0.028  -1.112  1.00  0.00           N  
HETATM   44  C34 UNL     1       0.792  -0.553  -2.290  1.00  0.00           C  
HETATM   45  C35 UNL     1       5.307  -1.195   0.347  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.638  -1.578   1.648  1.00  0.00           C  
HETATM   47  C37 UNL     1       6.211  -2.791   1.901  1.00  0.00           C  
HETATM   48  C38 UNL     1       6.479  -3.670   0.901  1.00  0.00           C  
HETATM   49  C39 UNL     1       6.149  -3.298  -0.391  1.00  0.00           C  
HETATM   50  C40 UNL     1       5.573  -2.074  -0.671  1.00  0.00           C  
HETATM   51  H1  UNL     1       6.940   2.329  -2.377  1.00  0.00           H  
HETATM   52  H2  UNL     1       7.031   3.564  -1.074  1.00  0.00           H  
HETATM   53  H3  UNL     1       8.410   2.482  -1.328  1.00  0.00           H  
HETATM   54  H4  UNL     1       7.966   2.243   1.132  1.00  0.00           H  
HETATM   55  H5  UNL     1       6.887   0.927   1.617  1.00  0.00           H  
HETATM   56  H6  UNL     1       9.324   0.325   2.410  1.00  0.00           H  
HETATM   57  H7  UNL     1      11.193  -1.207   1.862  1.00  0.00           H  
HETATM   58  H8  UNL     1      11.475  -2.006  -0.408  1.00  0.00           H  
HETATM   59  H9  UNL     1       9.867  -1.293  -2.187  1.00  0.00           H  
HETATM   60  H10 UNL     1       8.047   0.192  -1.624  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.587   0.651   1.108  1.00  0.00           H  
HETATM   62  H12 UNL     1       3.290  -0.557  -1.327  1.00  0.00           H  
HETATM   63  H13 UNL     1       0.065   1.340   1.812  1.00  0.00           H  
HETATM   64  H14 UNL     1      -2.754   1.621   1.633  1.00  0.00           H  
HETATM   65  H15 UNL     1      -4.965   1.963   1.212  1.00  0.00           H  
HETATM   66  H16 UNL     1      -6.075   3.789   0.474  1.00  0.00           H  
HETATM   67  H17 UNL     1      -7.681   5.183   1.729  1.00  0.00           H  
HETATM   68  H18 UNL     1      -9.857   4.153   2.346  1.00  0.00           H  
HETATM   69  H19 UNL     1     -10.351   1.778   1.689  1.00  0.00           H  
HETATM   70  H20 UNL     1      -7.088  -0.906   0.650  1.00  0.00           H  
HETATM   71  H21 UNL     1      -8.073  -3.093   0.089  1.00  0.00           H  
HETATM   72  H22 UNL     1     -11.863  -1.377  -0.577  1.00  0.00           H  
HETATM   73  H23 UNL     1     -10.900   0.876  -0.039  1.00  0.00           H  
HETATM   74  H24 UNL     1      -4.322   0.210  -2.066  1.00  0.00           H  
HETATM   75  H25 UNL     1      -2.107  -0.402  -2.728  1.00  0.00           H  
HETATM   76  H26 UNL     1       1.398   0.211  -2.799  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.067  -0.798  -2.991  1.00  0.00           H  
HETATM   78  H28 UNL     1       1.319  -1.510  -2.100  1.00  0.00           H  
HETATM   79  H29 UNL     1       5.433  -0.884   2.475  1.00  0.00           H  
HETATM   80  H30 UNL     1       6.471  -3.101   2.934  1.00  0.00           H  
HETATM   81  H31 UNL     1       6.952  -4.608   1.161  1.00  0.00           H  
HETATM   82  H32 UNL     1       6.355  -3.998  -1.184  1.00  0.00           H  
HETATM   83  H33 UNL     1       5.333  -1.827  -1.714  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   10
CONECT    3    4   54   55
CONECT    4    5    5    9
CONECT    5    6   56
CONECT    6    7    7   57
CONECT    7    8   58
CONECT    8    9    9   59
CONECT    9   60
CONECT   10   11   11   12
CONECT   12   13   45   61
CONECT   13   14   62
CONECT   14   15   15   16
CONECT   16   17   17   43
CONECT   17   18   63
CONECT   18   19   19   42
CONECT   19   20   64
CONECT   20   21   40   40
CONECT   21   22   65
CONECT   22   23   23   24
CONECT   24   25   25   29
CONECT   25   26   66
CONECT   26   27   27   67
CONECT   27   28   68
CONECT   28   29   29   69
CONECT   29   30
CONECT   30   31   31   39
CONECT   31   32   70
CONECT   32   33   33   71
CONECT   33   34   38
CONECT   34   35   36   37
CONECT   38   39   39   72
CONECT   39   73
CONECT   40   41   74
CONECT   41   42   42   75
CONECT   42   43
CONECT   43   44
CONECT   44   76   77   78
CONECT   45   46   46   50
CONECT   46   47   79
CONECT   47   48   48   80
CONECT   48   49   81
CONECT   49   50   50   82
CONECT   50   83
END

HMDB0251477
     RDKit          3D
Dirlotapide
 83 88  0  0  0  0  0  0  0  0999 V2000
    7.3075    2.5428   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    1.5859   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410    1.3177    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601    0.3709    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709   -0.0517    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5034   -0.9000    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358   -1.3464   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540   -0.9518   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -0.0974   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    1.0184   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    1.2751   -1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    0.1217    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.0783   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.4277    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    0.9975    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    0.4239   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.9305    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    0.8256    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.1762    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    0.9716   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738    1.4479    0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    1.3301   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051    0.7146   -1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3251    2.0335    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326    3.3699    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298    4.1372    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1259    3.5527    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4070    2.2612    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4864    1.4573    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9269    0.1232    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1414   -0.9989    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7260   -2.2336    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0462   -2.3938   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6603   -3.7001   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3062   -3.9990   -1.9582 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0279   -3.5595   -0.6186 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3345   -4.7000    0.2463 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8102   -1.2324   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2955   -0.0216   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.4075   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    0.0504   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.2544   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    0.0277   -1.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.5533   -2.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.1950    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.5781    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -2.7913    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789   -3.6699    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -3.2979   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -2.0736   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    2.3289   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    3.5638   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    2.4824   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    2.2427    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871    0.9273    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    0.3251    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   -1.2069    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4755   -2.0056   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670   -1.2930   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    0.1916   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    0.6513    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.5568   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.3399    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.6209    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    1.9631    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    3.7887    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6815    5.1829    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    4.1530    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3511    1.7779    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879   -0.9057    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726   -3.0933    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8628   -1.3771   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9003    0.8764   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216    0.2105   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.4023   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.2109   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -0.7982   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -1.5102   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -0.8843    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708   -3.1011    2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -4.6080    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -3.9975   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -1.8268   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
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 26 27  2  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
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 34 37  1  0
 33 38  1  0
 38 39  2  0
 20 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 12 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
  9  4  1  0
 43 16  1  0
 50 45  1  0
 42 18  1  0
 29 24  1  0
 39 30  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  0
 12 61  1  0
 13 62  1  0
 17 63  1  0
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 32 71  1  0
 38 72  1  0
 39 73  1  0
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 44 76  1  0
 44 77  1  0
 44 78  1  0
 46 79  1  0
 47 80  1  0
 48 81  1  0
 49 82  1  0
 50 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{[benzyl(methyl)carbamoyl](phenyl)methyl}-1-methyl-5-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]-1H-indole-2-carboximidate	HMDB

Chemical Formula

C₄₀H₃₃F₃N₄O₃

Average Molecular Weight

674.724

Monoisotopic Molecular Weight

674.250475428

IUPAC Name

N-[2-({[benzyl(methyl)carbamoyl](phenyl)methyl}carbamoyl)-1-methyl-1H-indol-5-yl]-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide

Traditional Name

N-(2-{[benzyl(methyl)carbamoyl](phenyl)methylcarbamoyl}-1-methylindol-5-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=C(C=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)

InChI Key

TUOSYWCFRFNJBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Biphenyl
Indolecarboxylic acid derivative
Indolecarboxamide derivative
Trifluoromethylbenzene
N-alkylindole
Phenylacetamide
Benzamide
Benzoic acid or derivatives
Indole
Indole or derivatives
2-heteroaryl carboxamide
Benzoyl
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
N-methylpyrrole
Substituted pyrrole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Alkyl fluoride
Organohalogen compound
Organofluoride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251477)

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	7.41	ALOGPS
logP	7.69	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	189.21 m³·mol⁻¹	ChemAxon
Polarizability	69.37 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	243.159	30932474
DeepCCS	[M-H]-	241.143	30932474
DeepCCS	[M-2H]-	274.437	30932474
DeepCCS	[M+Na]+	248.899	30932474
AllCCS	[M+H]+	259.8	32859911
AllCCS	[M+H-H2O]+	258.9	32859911
AllCCS	[M+NH4]+	260.5	32859911
AllCCS	[M+Na]+	260.7	32859911
AllCCS	[M-H]-	216.7	32859911
AllCCS	[M+Na-2H]-	218.2	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dirlotapide	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=C(C=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1	6515.1	Standard polar	33892256
Dirlotapide	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=C(C=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1	4008.2	Standard non polar	33892256
Dirlotapide	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=C(C=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1	5211.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dirlotapide,1TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)=CC=C2N1C)[Si](C)(C)C	5043.9	Semi standard non polar	33892256
Dirlotapide,1TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)=CC=C2N1C)[Si](C)(C)C	4180.5	Standard non polar	33892256
Dirlotapide,1TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)=CC=C2N1C)[Si](C)(C)C	6065.2	Standard polar	33892256
Dirlotapide,1TMS,isomer #2	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C)=CC=C2N1C)C1=CC=CC=C1	4923.6	Semi standard non polar	33892256
Dirlotapide,1TMS,isomer #2	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C)=CC=C2N1C)C1=CC=CC=C1	4134.3	Standard non polar	33892256
Dirlotapide,1TMS,isomer #2	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C)=CC=C2N1C)C1=CC=CC=C1	6031.5	Standard polar	33892256
Dirlotapide,2TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C)=CC=C2N1C)[Si](C)(C)C	4841.3	Semi standard non polar	33892256
Dirlotapide,2TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C)=CC=C2N1C)[Si](C)(C)C	3902.1	Standard non polar	33892256
Dirlotapide,2TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C)=CC=C2N1C)[Si](C)(C)C	5659.5	Standard polar	33892256
Dirlotapide,1TBDMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)=CC=C2N1C)[Si](C)(C)C(C)(C)C	5256.3	Semi standard non polar	33892256
Dirlotapide,1TBDMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)=CC=C2N1C)[Si](C)(C)C(C)(C)C	4308.8	Standard non polar	33892256
Dirlotapide,1TBDMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)N(C(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)=CC=C2N1C)[Si](C)(C)C(C)(C)C	6035.8	Standard polar	33892256
Dirlotapide,1TBDMS,isomer #2	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C2N1C)C1=CC=CC=C1	5132.1	Semi standard non polar	33892256
Dirlotapide,1TBDMS,isomer #2	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C2N1C)C1=CC=CC=C1	4238.3	Standard non polar	33892256
Dirlotapide,1TBDMS,isomer #2	CN(CC1=CC=CC=C1)C(=O)C(NC(=O)C1=CC2=CC(N(C(=O)C3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C2N1C)C1=CC=CC=C1	6002.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dirlotapide 10V, Positive-QTOF	splash10-00b9-3300129000-136ceb9c8589a172bc28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dirlotapide 20V, Positive-QTOF	splash10-002g-8335392000-90b44daa710866e1032e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dirlotapide 40V, Positive-QTOF	splash10-006x-9473101000-ac7c31e44b9ab6f0b162	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dirlotapide 10V, Negative-QTOF	splash10-00di-0210119000-e8f288911832ef02a939	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dirlotapide 20V, Negative-QTOF	splash10-0fkc-2443191000-8875edc2d7e2f2627983	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dirlotapide 40V, Negative-QTOF	splash10-006x-4529313000-230ad1b4f8f12ab6060a	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

11285825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dirlotapide

METLIN ID

Not Available

PubChem Compound

22262705

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 Dirlotapide (HMDB0251477)

MOL for HMDB0251477 (Dirlotapide)

3D MOL for HMDB0251477 (Dirlotapide)

3D SDF for HMDB0251477 (Dirlotapide)

3D-SDF for HMDB0251477 (Dirlotapide)

PDB for HMDB0251477 (Dirlotapide)

3D PDB for HMDB0251477 (Dirlotapide)

SMILES for HMDB0251477 (Dirlotapide)

INCHI for HMDB0251477 (Dirlotapide)

Structure for HMDB0251477 (Dirlotapide)

3D Structure for HMDB0251477 (Dirlotapide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra