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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:08 UTC

Update Date

2021-09-26 23:00:10 UTC

HMDB ID

HMDB0249373

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Brecanavir

Description

Brecanavir belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review a significant number of articles have been published on Brecanavir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Brecanavir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Brecanavir 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


  Mrv1652309112105532D          

 48 53  0  0  0  0            999 V2000
   -1.5020   -8.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9845   -7.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 48  1  0  0  0  0
M  END

HMDB0249373
     RDKit          3D
Brecanavir
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.4900   -8.8771    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112105532D          

 48 53  0  0  0  0            999 V2000
   -1.5020   -8.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249373

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CN(CC(O)C(CC1=CC=C(OCC2=CSC(C)=N2)C=C1)NC(=O)OC1COC2OCCC12)S(=O)(=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)

> <INCHI_KEY>
JORVRJNILJXMMG-UHFFFAOYSA-N

> <FORMULA>
C33H41N3O10S2

> <MOLECULAR_WEIGHT>
703.82

> <EXACT_MASS>
703.22333688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0780468079115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexahydrofuro[2,3-b]furan-3-yl N-(3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-4-[N-(2-methylpropyl)2H-1,3-benzodioxole-5-sulfonamido]butan-2-yl)carbamate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.6991082809999996

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.141914133505747

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183486698386698

> <JCHEM_PKA_STRONGEST_BASIC>
2.604440184925379

> <JCHEM_POLAR_SURFACE_AREA>
154.98

> <JCHEM_REFRACTIVITY>
173.6098

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexahydrofuro[2,3-b]furan-3-yl N-(3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-4-[N-(2-methylpropyl)2H-1,3-benzodioxole-5-sulfonamido]butan-2-yl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249373
     RDKit          3D
Brecanavir
 89 94  0  0  0  0  0  0  0  0999 V2000
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 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 37 82  1  0
 38 83  1  0
 41 84  1  0
 43 85  1  0
 43 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.804 -16.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.304 -15.906   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.705 -14.487   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.830 -14.618   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.179 -16.118   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.140 -16.914   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       1.838 -13.454   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -11.999   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.342 -10.835   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.838  -9.380   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.846  -8.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.358  -8.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.862  -9.962   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.854 -11.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.366  -7.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.862  -5.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.350  -5.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.846  -4.141   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.326  -5.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.187  -4.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.691  -3.268   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.195  -5.887   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       0.830  -2.395   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -0.626  -2.899   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.285  -1.891   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.326  -0.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.187  -0.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.691   0.807   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.683   1.971   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.830   1.680   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   0.224   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.478   3.289   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.978   2.940   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.110   1.406   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.342  -6.760   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       5.870  -4.723   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.383  -5.014   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.887  -6.469   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.391  -3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.887  -2.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.768  -1.132   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.839   0.096   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.383  -0.408   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.413  -1.947   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.958  -2.451   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.029  -1.223   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.910   0.040   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29                                                       
CONECT   36   17                                                            
CONECT   37   16   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   41   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0249373
HETATM    1  C1  UNL     1       5.490  -8.877   1.614  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.919  -7.565   1.129  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.558  -6.430   0.915  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.909  -5.391   0.497  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.643  -4.064   0.244  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.927  -3.046  -0.020  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.184  -2.010  -0.309  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.347  -1.983  -1.418  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.596  -0.880  -1.676  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.597   0.248  -0.902  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.785   1.441  -1.163  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.471   1.502  -0.464  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.139   2.785  -0.881  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.497   3.690   0.141  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.289   3.406   1.362  1.00  0.00           O  
HETATM   16  O3  UNL     1      -1.088   4.923  -0.117  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.416   5.778   0.978  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.923   5.984   0.964  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.107   7.349   1.209  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.100   7.991   0.480  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.856   9.222   1.040  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.351   8.933   2.303  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.381   7.773   2.078  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.865   7.154   0.801  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.417   0.376  -1.016  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.043  -0.849  -0.634  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.813   0.700  -0.594  1.00  0.00           C  
HETATM   28  N3  UNL     1      -2.853  -0.102  -1.051  1.00  0.00           N  
HETATM   29  C20 UNL     1      -3.789   0.381  -1.980  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.909  -0.470  -3.230  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.917   0.139  -4.149  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.599  -0.815  -3.853  1.00  0.00           C  
HETATM   33  S1  UNL     1      -3.453  -1.189   0.096  1.00  0.00           S  
HETATM   34  O7  UNL     1      -4.710  -1.867  -0.452  1.00  0.00           O  
HETATM   35  O8  UNL     1      -3.970  -0.460   1.343  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.299  -2.360   0.673  1.00  0.00           C  
HETATM   37  C25 UNL     1      -2.039  -3.535   0.028  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.101  -4.402   0.574  1.00  0.00           C  
HETATM   39  C27 UNL     1      -0.416  -4.131   1.746  1.00  0.00           C  
HETATM   40  C28 UNL     1      -0.685  -2.930   2.402  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.610  -2.081   1.858  1.00  0.00           C  
HETATM   42  O9  UNL     1       0.143  -2.931   3.540  1.00  0.00           O  
HETATM   43  C30 UNL     1       0.493  -4.294   3.818  1.00  0.00           C  
HETATM   44  O10 UNL     1       0.544  -4.811   2.484  1.00  0.00           O  
HETATM   45  C31 UNL     1       3.432   0.243   0.220  1.00  0.00           C  
HETATM   46  C32 UNL     1       4.193  -0.845   0.501  1.00  0.00           C  
HETATM   47  C33 UNL     1       3.568  -5.505   0.288  1.00  0.00           C  
HETATM   48  S2  UNL     1       3.310  -7.164   0.722  1.00  0.00           S  
HETATM   49  H1  UNL     1       6.475  -9.004   1.101  1.00  0.00           H  
HETATM   50  H2  UNL     1       4.825  -9.666   1.265  1.00  0.00           H  
HETATM   51  H3  UNL     1       5.607  -8.805   2.718  1.00  0.00           H  
HETATM   52  H4  UNL     1       6.318  -3.899   1.147  1.00  0.00           H  
HETATM   53  H5  UNL     1       6.435  -4.310  -0.554  1.00  0.00           H  
HETATM   54  H6  UNL     1       3.353  -2.898  -2.035  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.954  -0.904  -2.567  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.428   2.326  -0.875  1.00  0.00           H  
HETATM   57  H9  UNL     1       1.618   1.474  -2.278  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.518   1.495   0.614  1.00  0.00           H  
HETATM   59  H11 UNL     1      -0.294   2.999  -1.881  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.117   5.294   1.951  1.00  0.00           H  
HETATM   61  H13 UNL     1      -3.374   5.745   0.000  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.436   5.441   1.777  1.00  0.00           H  
HETATM   63  H15 UNL     1      -2.307   8.016  -0.607  1.00  0.00           H  
HETATM   64  H16 UNL     1      -2.178   8.647   2.996  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.799   9.821   2.725  1.00  0.00           H  
HETATM   66  H18 UNL     1      -0.351   7.074   2.930  1.00  0.00           H  
HETATM   67  H19 UNL     1       0.638   8.198   1.935  1.00  0.00           H  
HETATM   68  H20 UNL     1      -0.115   7.241  -0.012  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.292   0.430  -2.130  1.00  0.00           H  
HETATM   70  H22 UNL     1       0.450  -0.763   0.265  1.00  0.00           H  
HETATM   71  H23 UNL     1      -2.027   1.784  -0.774  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.796   0.622   0.543  1.00  0.00           H  
HETATM   73  H25 UNL     1      -3.583   1.444  -2.319  1.00  0.00           H  
HETATM   74  H26 UNL     1      -4.832   0.445  -1.562  1.00  0.00           H  
HETATM   75  H27 UNL     1      -4.361  -1.443  -2.871  1.00  0.00           H  
HETATM   76  H28 UNL     1      -5.867   0.344  -3.614  1.00  0.00           H  
HETATM   77  H29 UNL     1      -5.155  -0.534  -5.000  1.00  0.00           H  
HETATM   78  H30 UNL     1      -4.545   1.114  -4.552  1.00  0.00           H  
HETATM   79  H31 UNL     1      -2.681  -1.693  -4.554  1.00  0.00           H  
HETATM   80  H32 UNL     1      -1.919  -1.183  -3.034  1.00  0.00           H  
HETATM   81  H33 UNL     1      -2.143   0.054  -4.369  1.00  0.00           H  
HETATM   82  H34 UNL     1      -2.566  -3.753  -0.884  1.00  0.00           H  
HETATM   83  H35 UNL     1      -0.913  -5.334   0.041  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.822  -1.137   2.374  1.00  0.00           H  
HETATM   85  H37 UNL     1      -0.354  -4.786   4.326  1.00  0.00           H  
HETATM   86  H38 UNL     1       1.450  -4.385   4.354  1.00  0.00           H  
HETATM   87  H39 UNL     1       3.494   1.093   0.885  1.00  0.00           H  
HETATM   88  H40 UNL     1       4.860  -0.887   1.370  1.00  0.00           H  
HETATM   89  H41 UNL     1       2.842  -4.747  -0.063  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3   48
CONECT    3    4
CONECT    4    5   47   47
CONECT    5    6   52   53
CONECT    6    7
CONECT    7    8    8   46
CONECT    8    9   54
CONECT    9   10   10   55
CONECT   10   11   45
CONECT   11   12   56   57
CONECT   12   13   25   58
CONECT   13   14   59
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   24   60
CONECT   18   19   61   62
CONECT   19   20
CONECT   20   21   24   63
CONECT   21   22
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   68
CONECT   25   26   27   69
CONECT   26   70
CONECT   27   28   71   72
CONECT   28   29   33
CONECT   29   30   73   74
CONECT   30   31   32   75
CONECT   31   76   77   78
CONECT   32   79   80   81
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   36   37   37   41
CONECT   37   38   82
CONECT   38   39   39   83
CONECT   39   40   44
CONECT   40   41   41   42
CONECT   41   84
CONECT   42   43
CONECT   43   44   85   86
CONECT   45   46   46   87
CONECT   46   88
CONECT   47   48   89
END

HMDB0249373
     RDKit          3D
Brecanavir
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.4900   -8.8771    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -7.5649    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581   -6.4301    0.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -5.3908    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427   -4.0641    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -3.0460   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -2.0099   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.9833   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.8802   -1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.2481   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.4415   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.5022   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.7848   -0.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    3.6903    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    3.4064    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    4.9232   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    5.7776    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    5.9841    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    7.3493    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    7.9911    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    9.2217    1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    8.9329    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    7.7729    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    7.1541    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    0.3763   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.8494   -0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.6999   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.1025   -1.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.3813   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -0.4696   -3.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    0.1393   -4.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.8154   -3.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -1.1886    0.0961 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7105   -1.8668   -0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697   -0.4596    1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -2.3603    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -3.5347    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -4.4023    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -4.1311    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.9303    2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -2.0811    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -2.9314    3.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -4.2943    3.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -4.8107    2.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    0.2432    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.8445    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -5.5046    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -7.1636    0.7225 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -9.0040    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -9.6655    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -8.8051    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180   -3.8991    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -4.3101   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -2.8975   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.9036   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.3255   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    1.4739   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    1.4954    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    2.9988   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    5.2935    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    5.7454    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    5.4408    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    8.0162   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    8.6475    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    9.8205    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    7.0739    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    8.1983    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    7.2406   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.4302   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -0.7634    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    1.7840   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    0.6215    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.4439   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316    0.4451   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -1.4429   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    0.3436   -3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550   -0.5338   -5.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    1.1143   -4.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -1.6933   -4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -1.1834   -3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.0542   -4.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -3.7531   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -5.3343    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -1.1373    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -4.7862    4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -4.3855    4.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.0928    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -0.8873    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -4.7474   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
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 37 38  1  0
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 10 45  1  0
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  4 47  2  0
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 24 17  1  0
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 24 20  1  0
 44 39  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  5 53  1  0
  8 54  1  0
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 32 81  1  0
 37 82  1  0
 38 83  1  0
 41 84  1  0
 43 85  1  0
 43 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁N₃O₁₀S₂

Average Molecular Weight

703.82

Monoisotopic Molecular Weight

703.22333688

IUPAC Name

hexahydrofuro[2,3-b]furan-3-yl N-(3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-4-[N-(2-methylpropyl)2H-1,3-benzodioxole-5-sulfonamido]butan-2-yl)carbamate

Traditional Name

hexahydrofuro[2,3-b]furan-3-yl N-(3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-4-[N-(2-methylpropyl)2H-1,3-benzodioxole-5-sulfonamido]butan-2-yl)carbamate

CAS Registry Number

Not Available

SMILES

CC(C)CN(CC(O)C(CC1=CC=C(OCC2=CSC(C)=N2)C=C1)NC(=O)OC1COC2OCCC12)S(=O)(=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)

InChI Key

JORVRJNILJXMMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Amphetamine or derivatives
Benzodioxole
Phenol ether
Furofuran
Phenoxy compound
2,4-disubstituted 1,3-thiazole
Alkyl aryl ether
Organosulfonic acid amide
Heteroaromatic compound
Oxolane
Aminosulfonyl compound
Carbamic acid ester
Thiazole
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azole
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
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: HMDB0249373)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.86	ALOGPS
logP	3.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	173.61 m³·mol⁻¹	ChemAxon
Polarizability	71.08 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-2H]-	279.911	30932474
DeepCCS	[M+Na]+	254.222	30932474
AllCCS	[M+H]+	251.2	32859911
AllCCS	[M+H-H2O]+	250.8	32859911
AllCCS	[M+NH4]+	251.6	32859911
AllCCS	[M+Na]+	251.7	32859911
AllCCS	[M-H]-	223.8	32859911
AllCCS	[M+Na-2H]-	226.8	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.5339 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3415.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	256.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	768.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	738.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1523.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	723.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2040.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	476.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	534.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	185.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brecanavir	CC(C)CN(CC(O)C(CC1=CC=C(OCC2=CSC(C)=N2)C=C1)NC(=O)OC1COC2OCCC12)S(=O)(=O)C1=CC2=C(OCO2)C=C1	6949.7	Standard polar	33892256
Brecanavir	CC(C)CN(CC(O)C(CC1=CC=C(OCC2=CSC(C)=N2)C=C1)NC(=O)OC1COC2OCCC12)S(=O)(=O)C1=CC2=C(OCO2)C=C1	5191.6	Standard non polar	33892256
Brecanavir	CC(C)CN(CC(O)C(CC1=CC=C(OCC2=CSC(C)=N2)C=C1)NC(=O)OC1COC2OCCC12)S(=O)(=O)C1=CC2=C(OCO2)C=C1	5300.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brecanavir,2TMS,isomer #1	CC1=NC(COC2=CC=C(CC(C(CN(CC(C)C)S(=O)(=O)C3=CC=C4OCOC4=C3)O[Si](C)(C)C)N(C(=O)OC3COC4OCCC34)[Si](C)(C)C)C=C2)=CS1	5288.2	Semi standard non polar	33892256
Brecanavir,2TMS,isomer #1	CC1=NC(COC2=CC=C(CC(C(CN(CC(C)C)S(=O)(=O)C3=CC=C4OCOC4=C3)O[Si](C)(C)C)N(C(=O)OC3COC4OCCC34)[Si](C)(C)C)C=C2)=CS1	4932.4	Standard non polar	33892256
Brecanavir,2TMS,isomer #1	CC1=NC(COC2=CC=C(CC(C(CN(CC(C)C)S(=O)(=O)C3=CC=C4OCOC4=C3)O[Si](C)(C)C)N(C(=O)OC3COC4OCCC34)[Si](C)(C)C)C=C2)=CS1	7132.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Brecanavir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brecanavir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brecanavir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brecanavir GC-MS (TBDMS_1_2) - 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 - Brecanavir 10V, Negative-QTOF	splash10-0udi-0100010900-b968683d044a276cc812	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brecanavir 20V, Negative-QTOF	splash10-0ul0-3921344600-c36ed9561702e15de070	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brecanavir 40V, Negative-QTOF	splash10-001m-6920111000-b65a062e42c8544b10d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brecanavir 10V, Positive-QTOF	splash10-0lxx-0400390200-5f5a841996b85050f5df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brecanavir 20V, Positive-QTOF	splash10-01q9-1900100100-0904ae7c4b8dc2278868	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brecanavir 40V, Positive-QTOF	splash10-025a-9830113000-d802976ce32f15cc07f1	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

19611067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brecanavir

METLIN ID

Not Available

PubChem Compound

20774280

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 Brecanavir (HMDB0249373)

MOL for HMDB0249373 (Brecanavir)

3D MOL for HMDB0249373 (Brecanavir)

3D SDF for HMDB0249373 (Brecanavir)

3D-SDF for HMDB0249373 (Brecanavir)

PDB for HMDB0249373 (Brecanavir)

3D PDB for HMDB0249373 (Brecanavir)

SMILES for HMDB0249373 (Brecanavir)

INCHI for HMDB0249373 (Brecanavir)

Structure for HMDB0249373 (Brecanavir)

3D Structure for HMDB0249373 (Brecanavir)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra