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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:41:51 UTC

Update Date

2021-09-26 23:06:27 UTC

HMDB ID

HMDB0253309

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hyphanox

Description

1-(butan-2-yl)-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. 1-(butan-2-yl)-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hyphanox is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hyphanox 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


  Mrv1533004241523102D          

 49 55  0  0  0  0            999 V2000
    9.9496   -4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9496   -5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641   -5.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786   -5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641   -6.3305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316   -6.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -6.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766   -7.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967   -6.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -8.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820   -8.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669   -8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314   -9.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109   -9.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -9.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163  -10.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8368  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3217  -10.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862  -11.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1657  -11.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808  -11.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4711  -12.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2916  -12.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7765  -12.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1355  -13.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258  -14.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8677  -19.8401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3276  -18.3853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 43 49  1  0  0  0  0
M  END

HMDB0253309
     RDKit          3D
Hyphanox
 87 93  0  0  0  0  0  0  0  0999 V2000
   12.8271    0.3577   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -0.1173   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075   -1.3284    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406   -2.5233   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3576   -0.9597   -0.4149 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6193   -0.3685   -1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241523102D          

 49 55  0  0  0  0            999 V2000
    9.9496   -4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9496   -5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0253309

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3

> <INCHI_KEY>
VHVPQPYKVGDNFY-UHFFFAOYSA-N

> <FORMULA>
C35H38Cl2N8O4

> <MOLECULAR_WEIGHT>
705.64

> <EXACT_MASS>
704.2393071

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
74.72137259020566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butan-2-yl)-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.311371119666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9185857159168775

> <JCHEM_POLAR_SURFACE_AREA>
100.79000000000002

> <JCHEM_REFRACTIVITY>
200.39999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itraconazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253309
     RDKit          3D
Hyphanox
 87 93  0  0  0  0  0  0  0  0999 V2000
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 27 74  1  0
 29 75  1  0
 31 76  1  0
 34 77  1  0
 35 78  1  0
 38 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      18.573  -7.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.573  -9.507   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.906 -10.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.240  -9.507   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      19.906 -11.817   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      21.152 -12.722   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.617 -12.246   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      20.676 -14.187   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      19.136 -14.187   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      18.660 -12.722   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      21.582 -15.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.113 -15.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.018 -16.518   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.392 -17.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.860 -18.085   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.955 -16.839   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      24.297 -19.170   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      25.829 -19.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.734 -20.255   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      26.107 -21.662   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      24.576 -21.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.671 -20.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.013 -22.908   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.544 -22.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.449 -23.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.823 -25.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.291 -25.561   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.386 -24.315   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      29.728 -26.646   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      29.102 -28.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.007 -29.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.547 -29.298   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      32.023 -30.763   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      30.777 -31.668   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      29.531 -30.763   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      31.533 -33.010   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      33.073 -33.026   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      33.991 -31.790   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      35.451 -32.281   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      35.435 -33.821   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      33.965 -34.281   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      30.021 -33.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.805 -34.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.049 -35.677   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.509 -35.693   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.725 -34.368   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.481 -33.026   0.000  0.00  0.00           C+0
HETATM   48 Cl   UNK     0      27.753 -37.035   0.000  0.00  0.00          Cl+0
HETATM   49 Cl   UNK     0      32.345 -34.319   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   42                                             
CONECT   35   34   31                                                       
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   34   43   47                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   45                                                            
CONECT   49   43                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

COMPND    HMDB0253309
HETATM    1  C1  UNL     1      12.827   0.358  -1.459  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.589  -0.117  -0.050  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.707  -1.328   0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.241  -2.523  -0.699  1.00  0.00           C  
HETATM    5  N1  UNL     1      10.358  -0.960  -0.415  1.00  0.00           N  
HETATM    6  N2  UNL     1       9.939  -0.644  -1.617  1.00  0.00           N  
HETATM    7  C5  UNL     1       8.619  -0.369  -1.633  1.00  0.00           C  
HETATM    8  N3  UNL     1       8.180  -0.521  -0.355  1.00  0.00           N  
HETATM    9  C6  UNL     1       6.842  -0.354   0.120  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.768  -0.857  -0.602  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.482  -0.719  -0.140  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.190  -0.075   1.063  1.00  0.00           C  
HETATM   13  N4  UNL     1       2.816   0.009   1.500  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.389   0.734   2.655  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.239   1.655   2.269  1.00  0.00           C  
HETATM   16  N5  UNL     1       0.201   0.828   1.689  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.082   1.346   1.368  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.648   2.339   2.134  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.892   2.862   1.841  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.609   2.384   0.742  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.827   2.942   0.507  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.732   2.601  -0.499  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.298   1.183  -0.355  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.316   1.180   0.787  1.00  0.00           C  
HETATM   25  O2  UNL     1      -8.469   0.592   0.301  1.00  0.00           O  
HETATM   26  C19 UNL     1      -8.115   0.010  -0.921  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.477  -1.327  -0.615  1.00  0.00           C  
HETATM   28  N6  UNL     1      -8.317  -2.219   0.157  1.00  0.00           N  
HETATM   29  C21 UNL     1      -8.321  -2.198   1.535  1.00  0.00           C  
HETATM   30  N7  UNL     1      -9.153  -3.133   1.992  1.00  0.00           N  
HETATM   31  C22 UNL     1      -9.683  -3.756   0.895  1.00  0.00           C  
HETATM   32  N8  UNL     1      -9.146  -3.166  -0.170  1.00  0.00           N  
HETATM   33  C23 UNL     1      -9.219   0.009  -1.854  1.00  0.00           C  
HETATM   34  C24 UNL     1      -9.679  -1.071  -2.536  1.00  0.00           C  
HETATM   35  C25 UNL     1     -10.703  -0.965  -3.489  1.00  0.00           C  
HETATM   36  C26 UNL     1     -11.262   0.253  -3.749  1.00  0.00           C  
HETATM   37 CL1  UNL     1     -12.544   0.352  -4.944  1.00  0.00          CL  
HETATM   38  C27 UNL     1     -10.821   1.364  -3.081  1.00  0.00           C  
HETATM   39  C28 UNL     1      -9.821   1.242  -2.155  1.00  0.00           C  
HETATM   40 CL2  UNL     1      -9.308   2.724  -1.329  1.00  0.00          CL  
HETATM   41  O3  UNL     1      -7.105   0.857  -1.412  1.00  0.00           O  
HETATM   42  C29 UNL     1      -3.027   1.406  -0.001  1.00  0.00           C  
HETATM   43  C30 UNL     1      -1.771   0.862   0.278  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.491  -0.599   1.444  1.00  0.00           C  
HETATM   45  C32 UNL     1       1.801  -0.715   0.716  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.239   0.423   1.776  1.00  0.00           C  
HETATM   47  C34 UNL     1       6.558   0.283   1.305  1.00  0.00           C  
HETATM   48  C35 UNL     1       9.251  -0.878   0.356  1.00  0.00           C  
HETATM   49  O4  UNL     1       9.233  -1.109   1.595  1.00  0.00           O  
HETATM   50  H1  UNL     1      12.861  -0.531  -2.121  1.00  0.00           H  
HETATM   51  H2  UNL     1      12.087   1.113  -1.769  1.00  0.00           H  
HETATM   52  H3  UNL     1      13.831   0.861  -1.476  1.00  0.00           H  
HETATM   53  H4  UNL     1      12.068   0.701   0.521  1.00  0.00           H  
HETATM   54  H5  UNL     1      13.518  -0.316   0.512  1.00  0.00           H  
HETATM   55  H6  UNL     1      11.638  -1.606   1.116  1.00  0.00           H  
HETATM   56  H7  UNL     1      13.352  -2.473  -0.650  1.00  0.00           H  
HETATM   57  H8  UNL     1      11.972  -3.485  -0.176  1.00  0.00           H  
HETATM   58  H9  UNL     1      11.849  -2.564  -1.717  1.00  0.00           H  
HETATM   59  H10 UNL     1       7.967  -0.079  -2.443  1.00  0.00           H  
HETATM   60  H11 UNL     1       5.997  -1.353  -1.530  1.00  0.00           H  
HETATM   61  H12 UNL     1       3.636  -1.107  -0.698  1.00  0.00           H  
HETATM   62  H13 UNL     1       1.997   0.015   3.424  1.00  0.00           H  
HETATM   63  H14 UNL     1       3.187   1.310   3.156  1.00  0.00           H  
HETATM   64  H15 UNL     1       1.672   2.354   1.497  1.00  0.00           H  
HETATM   65  H16 UNL     1       0.870   2.234   3.134  1.00  0.00           H  
HETATM   66  H17 UNL     1      -1.144   2.757   3.001  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.323   3.646   2.462  1.00  0.00           H  
HETATM   68  H19 UNL     1      -6.546   3.354  -0.463  1.00  0.00           H  
HETATM   69  H20 UNL     1      -5.272   2.661  -1.511  1.00  0.00           H  
HETATM   70  H21 UNL     1      -5.524   0.451  -0.206  1.00  0.00           H  
HETATM   71  H22 UNL     1      -6.950   0.635   1.661  1.00  0.00           H  
HETATM   72  H23 UNL     1      -7.556   2.241   1.030  1.00  0.00           H  
HETATM   73  H24 UNL     1      -7.191  -1.809  -1.580  1.00  0.00           H  
HETATM   74  H25 UNL     1      -6.561  -1.143  -0.037  1.00  0.00           H  
HETATM   75  H26 UNL     1      -7.757  -1.543   2.180  1.00  0.00           H  
HETATM   76  H27 UNL     1     -10.396  -4.563   0.977  1.00  0.00           H  
HETATM   77  H28 UNL     1      -9.257  -2.044  -2.406  1.00  0.00           H  
HETATM   78  H29 UNL     1     -11.019  -1.879  -3.995  1.00  0.00           H  
HETATM   79  H30 UNL     1     -11.284   2.328  -3.306  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.546   1.036  -0.892  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.387   0.090  -0.362  1.00  0.00           H  
HETATM   82  H33 UNL     1       0.596  -1.123   2.442  1.00  0.00           H  
HETATM   83  H34 UNL     1      -0.303  -1.027   0.859  1.00  0.00           H  
HETATM   84  H35 UNL     1       2.100  -1.745   0.520  1.00  0.00           H  
HETATM   85  H36 UNL     1       1.748  -0.207  -0.292  1.00  0.00           H  
HETATM   86  H37 UNL     1       5.077   0.935   2.713  1.00  0.00           H  
HETATM   87  H38 UNL     1       7.382   0.683   1.884  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4    5   55
CONECT    4   56   57   58
CONECT    5    6   48
CONECT    6    7    7
CONECT    7    8   59
CONECT    8    9   48
CONECT    9   10   10   47
CONECT   10   11   60
CONECT   11   12   12   61
CONECT   12   13   46
CONECT   13   14   45
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   44
CONECT   17   18   18   43
CONECT   18   19   66
CONECT   19   20   20   67
CONECT   20   21   42
CONECT   21   22
CONECT   22   23   68   69
CONECT   23   24   41   70
CONECT   24   25   71   72
CONECT   25   26
CONECT   26   27   33   41
CONECT   27   28   73   74
CONECT   28   29   32
CONECT   29   30   30   75
CONECT   30   31
CONECT   31   32   32   76
CONECT   33   34   34   39
CONECT   34   35   77
CONECT   35   36   36   78
CONECT   36   37   38
CONECT   38   39   39   79
CONECT   39   40
CONECT   42   43   43   80
CONECT   43   81
CONECT   44   45   82   83
CONECT   45   84   85
CONECT   46   47   47   86
CONECT   47   87
CONECT   48   49   49
END

HMDB0253309
     RDKit          3D
Hyphanox
 87 93  0  0  0  0  0  0  0  0999 V2000
   12.8271    0.3577   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -0.1173   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075   -1.3284    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406   -2.5233   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3576   -0.9597   -0.4149 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386   -0.6442   -1.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193   -0.3685   -1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.5207   -0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415   -0.3535    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.8571   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.7193   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.0747    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    0.0086    1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.7340    2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.6554    2.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.8276    1.6895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.3458    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    2.3394    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    2.8615    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    2.3840    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    2.9416    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    2.6007   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    1.1828   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    1.1800    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4695    0.5917    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145    0.0103   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4771   -1.3272   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3170   -2.2191    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3214   -2.1978    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1529   -3.1329    1.9916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6834   -3.7564    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458   -3.1664   -0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2188    0.0091   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6792   -1.0707   -2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7031   -0.9652   -3.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2618    0.2528   -3.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5438    0.3517   -4.9442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8209    1.3637   -3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8209    1.2423   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3084    2.7242   -1.3290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049    0.8566   -1.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.4062   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    0.8619    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8006   -0.7154    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    0.4229    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2513   -0.8775    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330   -1.1089    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610   -0.5311   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    1.1130   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    0.8612   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0683    0.7007    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5182   -0.3160    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6377   -1.6064    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3523   -2.4730   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9715   -3.4850   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8494   -2.5643   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9971    0.0147    3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.3100    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    2.3542    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    2.2344    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    2.7573    3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    3.6458    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464    3.3537   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    2.6611   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    0.4514   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9505    0.6349    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560    2.2413    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913   -1.8087   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -1.1433   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569   -1.5428    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3964   -4.5630    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2571   -2.0435   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0189   -1.8793   -3.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2837    2.3276   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    1.0362   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.0896   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3820    0.6827    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Orungal	MeSH
Sporanox	MeSH

Chemical Formula

C₃₅H₃₈Cl₂N₈O₄

Average Molecular Weight

705.64

Monoisotopic Molecular Weight

704.2393071

IUPAC Name

1-(butan-2-yl)-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

Traditional Name

itraconazole

CAS Registry Number

Not Available

SMILES

CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3

InChI Key

VHVPQPYKVGDNFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Phenyltriazole
Phenyl-1,2,4-triazole
Aminophenyl ether
Phenol ether
Phenoxy compound
Tertiary aliphatic/aromatic amine
1,3-dichlorobenzene
Dialkylarylamine
Aniline or substituted anilines
Halobenzene
Alkyl aryl ether
Ketal
Chlorobenzene
Aryl halide
Benzenoid
Monocyclic benzene moiety
Aryl chloride
Azole
1,2,4-triazole
Triazole
Meta-dioxolane
Heteroaromatic compound
Tertiary amine
Ether
Azacycle
Oxacycle
Acetal
Organochloride
Organohalogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
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	5.48	ALOGPS
logP	7.31	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	200.4 m³·mol⁻¹	ChemAxon
Polarizability	74.72 Å³	ChemAxon
Number of Rings	7	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]+	253.448	30932474
DeepCCS	[M-H]-	251.542	30932474
DeepCCS	[M-2H]-	284.782	30932474
DeepCCS	[M+Na]+	259.188	30932474
AllCCS	[M+H]+	255.1	32859911
AllCCS	[M+H-H2O]+	254.7	32859911
AllCCS	[M+NH4]+	255.4	32859911
AllCCS	[M+Na]+	255.4	32859911
AllCCS	[M-H]-	224.0	32859911
AllCCS	[M+Na-2H]-	226.4	32859911
AllCCS	[M+HCOO]-	229.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hyphanox	CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	6463.6	Standard polar	33892256
Hyphanox	CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	5210.3	Standard non polar	33892256
Hyphanox	CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	6423.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hyphanox 35V, Positive-QTOF	splash10-0a4i-0001300900-fc498bc89f5dc39a818b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyphanox 10V, Positive-QTOF	splash10-0a4i-0000001900-c0509f1b5423bc42d985	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyphanox 20V, Positive-QTOF	splash10-0a4i-0000037900-6204ee9c5fe37a35c4f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyphanox 40V, Positive-QTOF	splash10-00di-9040343100-71b0ddcafedcd83a768c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyphanox 10V, Negative-QTOF	splash10-0udi-1000002900-92f9c0efb49798e3bcf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyphanox 20V, Negative-QTOF	splash10-0ufr-2020019400-0234895cdc4dcdafd7ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyphanox 40V, Negative-QTOF	splash10-0uyl-5284109100-cbdacae0a2b5183f54c6	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

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 Hyphanox (HMDB0253309)

MOL for HMDB0253309 (Hyphanox)

3D MOL for HMDB0253309 (Hyphanox)

3D SDF for HMDB0253309 (Hyphanox)

3D-SDF for HMDB0253309 (Hyphanox)

PDB for HMDB0253309 (Hyphanox)

3D PDB for HMDB0253309 (Hyphanox)

SMILES for HMDB0253309 (Hyphanox)

INCHI for HMDB0253309 (Hyphanox)

Structure for HMDB0253309 (Hyphanox)

3D Structure for HMDB0253309 (Hyphanox)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra