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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:22 UTC

Update Date

2021-09-16 15:45:27 UTC

HMDB ID

HMDB0060904

Secondary Accession Numbers

HMDB60904

Metabolite Identification

Common Name

Haloperidol glucuronide

Description

Haloperidol glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Haloperidol is an older antipsychotic used in the treatment of schizophrenia and acute psychotic states and delirium. Haloperidol glucuronide is a very strong basic compound (based on its pKa). Haloperidol glucuronide is a metabolite of haloperidol. Haloperidol is a typical antipsychotic. It is in the butyrophenone class of antipsychotic medications and has pharmacological effects similar to the phenothiazines.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09041313282D          

 38 41  0  0  0  0            999 V2000
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 38 27  1  0  0  0  0
M  END

HMDB0060904
     RDKit          3D
Haloperidol glucuronide
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 09041313282D          

 38 41  0  0  0  0            999 V2000
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 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 20  2  0  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  6  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 37 26  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060904

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1

> <INCHI_KEY>
ZFNLYKVTHNLKNZ-BFZHNPFYSA-N

> <FORMULA>
C27H31ClFNO8

> <MOLECULAR_WEIGHT>
551.988

> <EXACT_MASS>
551.172222885

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
55.81521124740539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
-0.5209521547480391

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.226620950482337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1706615342169053

> <JCHEM_PKA_STRONGEST_BASIC>
8.239147565137587

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
134.87259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060904
     RDKit          3D
Haloperidol glucuronide
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.3337    2.7767   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    2.0459   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.5569   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.2008   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.5857   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -0.9428   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    0.1419   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.3763    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.0267   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.2657   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.3086    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.6745    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    2.2832   -0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7524    3.7445   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    4.5455   -0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    4.2450    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    2.0794    0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2906    1.9088   -0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    0.8304    1.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5544    1.1340    2.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -0.1782    0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0432   -0.2480   -0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -2.3280    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -2.9041   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -4.1047   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -4.7326    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -6.2599    1.5805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -4.1619    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -2.9552    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -1.4449   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -2.0692   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    1.6527   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629    2.0765   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.6978    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    0.8618    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601    0.4749    2.3334 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192    0.4279    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.8245    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    2.2405   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    1.6399   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.4130   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    0.3418   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.0495   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -1.5260   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.9493   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.5189    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -1.1115    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    0.4297    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    0.0425    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    1.9744   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.7552   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    2.9517    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    1.3689   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.4487    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    2.1085    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -1.1428    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -1.1412   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -2.4316   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -4.5411   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -4.7172    2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.5317    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -0.4983   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.0969   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -2.7955   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -2.6330   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    2.7253   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    2.0172    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.2293    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632    0.4378    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31  6  1  0
 38 32  1  0
 21 11  1  0
 29 23  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 13 50  1  6
 16 51  1  0
 17 52  1  1
 18 53  1  0
 19 54  1  1
 20 55  1  0
 21 56  1  1
 22 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 33 66  1  0
 34 67  1  0
 37 68  1  0
 38 69  1  0
M  END

HEADER    PROTEIN                                 04-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-13         0                                  
HETATM    1  C   UNK     0      12.200  -3.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.200  -1.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.868   1.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.200   1.561   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.604  -9.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.960 -11.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.881 -11.223   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.237 -12.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.868   3.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.200   3.101   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.533  -7.679   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.200  -7.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.867  -3.829   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -6.139   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.200  -6.139   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.534   0.791   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.143  -9.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.698 -12.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.534   3.871   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.534  -0.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.484  -8.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.207  -9.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.945  -8.557   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.390 -11.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.113 -12.636   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.129  -9.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.867  -8.449   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       7.975 -13.889   0.000  0.00  0.00          Cl+0
HETATM   29  F   UNK     0      13.534   5.411   0.000  0.00  0.00           F+0
HETATM   30  N   UNK     0      10.867  -5.369   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      14.868  -1.519   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.300  -7.305   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.746 -10.025   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.222  -7.197   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.297 -13.943   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.653 -12.690   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.851 -11.223   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.590  -9.809   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   20                                                       
CONECT    3    9   16                                                       
CONECT    4   10   16                                                       
CONECT    5    7   17                                                       
CONECT    6    8   17                                                       
CONECT    7    5   18                                                       
CONECT    8    6   18                                                       
CONECT    9    3   19                                                       
CONECT   10    4   19                                                       
CONECT   11   14   27                                                       
CONECT   12   15   27                                                       
CONECT   13    1   30                                                       
CONECT   14   11   30                                                       
CONECT   15   12   30                                                       
CONECT   16    3    4   20                                                  
CONECT   17    5    6   27                                                  
CONECT   18    7    8   28                                                  
CONECT   19    9   10   29                                                  
CONECT   20    2   16   31                                                  
CONECT   21   22   23   32                                                  
CONECT   22   21   24   33                                                  
CONECT   23   21   26   34                                                  
CONECT   24   22   25   37                                                  
CONECT   25   24   35   36                                                  
CONECT   26   23   37   38                                                  
CONECT   27   11   12   17   38                                             
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   13   14   15                                                  
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   24   26                                                       
CONECT   38   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0060904
HETATM    1  O1  UNL     1       5.334   2.777  -2.351  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.060   2.046  -1.387  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.626   1.557  -1.231  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.618   0.201  -1.825  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.379  -0.586  -1.877  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.694  -0.943  -0.703  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.015   0.142  -0.070  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.175  -0.376   0.780  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.199  -1.027  -0.028  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.264  -0.266  -0.451  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.066   0.309   0.499  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.965   1.674   0.387  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.000   2.283  -0.284  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.752   3.744  -0.303  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.571   4.546  -0.872  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.627   4.245   0.301  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.337   2.079   0.407  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.291   1.909  -0.581  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.309   0.830   1.273  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.554   1.134   2.404  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.490  -0.178   0.472  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.043  -0.248  -0.787  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.732  -2.328   0.483  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.707  -2.904  -0.348  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.282  -4.105  -0.010  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.901  -4.733   1.136  1.00  0.00           C  
HETATM   27 CL1  UNL     1      -3.619  -6.260   1.580  1.00  0.00          CL  
HETATM   28  C18 UNL     1      -1.933  -4.162   1.961  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.352  -2.955   1.627  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.519  -1.445  -1.355  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.821  -2.069  -1.012  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.065   1.653  -0.419  1.00  0.00           C  
HETATM   33  C23 UNL     1       7.363   2.077  -0.529  1.00  0.00           C  
HETATM   34  C24 UNL     1       8.346   1.698   0.376  1.00  0.00           C  
HETATM   35  C25 UNL     1       8.018   0.862   1.435  1.00  0.00           C  
HETATM   36  F1  UNL     1       8.960   0.475   2.333  1.00  0.00           F  
HETATM   37  C26 UNL     1       6.719   0.428   1.560  1.00  0.00           C  
HETATM   38  C27 UNL     1       5.764   0.825   0.640  1.00  0.00           C  
HETATM   39  H1  UNL     1       3.005   2.241  -1.839  1.00  0.00           H  
HETATM   40  H2  UNL     1       3.437   1.640  -0.157  1.00  0.00           H  
HETATM   41  H3  UNL     1       4.493  -0.413  -1.417  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.949   0.342  -2.909  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.688  -0.050  -2.604  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.638  -1.526  -2.487  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.698   0.949  -0.746  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.711   0.519   0.747  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.325  -1.111   1.447  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.518   0.430   1.458  1.00  0.00           H  
HETATM   49  H11 UNL     1      -2.671   0.043   1.504  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.042   1.974  -1.369  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.896   4.755  -0.163  1.00  0.00           H  
HETATM   52  H14 UNL     1      -5.634   2.952   1.019  1.00  0.00           H  
HETATM   53  H15 UNL     1      -7.034   1.369  -0.235  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.301   0.449   1.501  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.558   2.109   2.630  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.605  -1.143   0.957  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.159  -1.141  -1.141  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.028  -2.432  -1.254  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.043  -4.541  -0.671  1.00  0.00           H  
HETATM   60  H22 UNL     1      -1.682  -4.717   2.853  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.622  -2.532   2.265  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.314  -0.498  -1.890  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.150  -2.097  -1.954  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.758  -2.795  -0.193  1.00  0.00           H  
HETATM   65  H27 UNL     1       1.170  -2.633  -1.908  1.00  0.00           H  
HETATM   66  H28 UNL     1       7.664   2.725  -1.335  1.00  0.00           H  
HETATM   67  H29 UNL     1       9.375   2.017   0.311  1.00  0.00           H  
HETATM   68  H30 UNL     1       6.485  -0.229   2.403  1.00  0.00           H  
HETATM   69  H31 UNL     1       4.763   0.438   0.809  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   31
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   23   30
CONECT   10   11
CONECT   11   12   21   49
CONECT   12   13
CONECT   13   14   17   50
CONECT   14   15   15   16
CONECT   16   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   56
CONECT   22   57
CONECT   23   24   24   29
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   28
CONECT   28   29   29   60
CONECT   29   61
CONECT   30   31   62   63
CONECT   31   64   65
CONECT   32   33   33   38
CONECT   33   34   66
CONECT   34   35   35   67
CONECT   35   36   37
CONECT   37   38   38   68
CONECT   38   69
END

HMDB0060904
     RDKit          3D
Haloperidol glucuronide
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.3337    2.7767   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    2.0459   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.5569   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.2008   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.5857   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -0.9428   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    0.1419   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.3763    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.0267   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.2657   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.3086    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.6745    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    2.2832   -0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7524    3.7445   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    4.5455   -0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    4.2450    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    2.0794    0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2906    1.9088   -0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    0.8304    1.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5544    1.1340    2.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -0.1782    0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0432   -0.2480   -0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -2.3280    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -2.9041   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -4.1047   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -4.7326    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -6.2599    1.5805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -4.1619    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -2.9552    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -1.4449   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -2.0692   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    1.6527   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629    2.0765   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.6978    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    0.8618    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601    0.4749    2.3334 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192    0.4279    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.8245    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    2.2405   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    1.6399   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.4130   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    0.3418   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.0495   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -1.5260   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.9493   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.5189    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -1.1115    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    0.4297    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    0.0425    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    1.9744   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.7552   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    2.9517    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    1.3689   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.4487    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    2.1085    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -1.1428    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -1.1412   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -2.4316   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -4.5411   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -4.7172    2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.5317    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -0.4983   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.0969   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -2.7955   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -2.6330   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    2.7253   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    2.0172    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.2293    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632    0.4378    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31  6  1  0
 38 32  1  0
 21 11  1  0
 29 23  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 13 50  1  6
 16 51  1  0
 17 52  1  1
 18 53  1  0
 19 54  1  1
 20 55  1  0
 21 56  1  1
 22 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 33 66  1  0
 34 67  1  0
 37 68  1  0
 38 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁ClFNO₈

Average Molecular Weight

551.988

Monoisotopic Molecular Weight

551.172222885

IUPAC Name

(2S,3S,4S,5R)-6-{[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1

InChI Key

ZFNLYKVTHNLKNZ-BFZHNPFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Alkyl-phenylketone
Hexose monosaccharide
Phenylpiperidine
O-glycosyl compound
Phenylbutylamine
Butyrophenone
Glycosyl compound
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Beta-hydroxy acid
Aralkylamine
Halobenzene
Chlorobenzene
Fluorobenzene
Aryl halide
Piperidine
Aryl fluoride
Aryl chloride
Oxane
Monocyclic benzene moiety
Pyran
Monosaccharide
Gamma-aminoketone
Hydroxy acid
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Acetal
Polyol
Organohalogen compound
Organochloride
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060904)
Liver (HMDB: HMDB0060904)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060904)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060904)

Cellular substructure

Cytoplasm (HMDB: HMDB0060904)

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
Water Solubility	0.13 g/L	ALOGPS
logP	2.55	ALOGPS
logP	-0.52	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	8.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.87 m³·mol⁻¹	ChemAxon
Polarizability	55.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.597	30932474
DeepCCS	[M-H]-	222.202	30932474
DeepCCS	[M-2H]-	255.147	30932474
DeepCCS	[M+Na]+	230.51	30932474
AllCCS	[M+H]+	220.2	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	213.2	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	217.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Haloperidol glucuronide	O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O	4933.1	Standard polar	33892256
Haloperidol glucuronide	O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O	4019.6	Standard non polar	33892256
Haloperidol glucuronide	O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O	4309.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Haloperidol glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@H]1O	4078.5	Semi standard non polar	33892256
Haloperidol glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4078.7	Semi standard non polar	33892256
Haloperidol glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@H]1O	4075.4	Semi standard non polar	33892256
Haloperidol glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O)[C@@H]1O	4045.9	Semi standard non polar	33892256
Haloperidol glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@H]1O	4062.9	Semi standard non polar	33892256
Haloperidol glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4034.3	Semi standard non polar	33892256
Haloperidol glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@H]1O[Si](C)(C)C	4054.5	Semi standard non polar	33892256
Haloperidol glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4050.9	Semi standard non polar	33892256
Haloperidol glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C)[C@H]1O	4070.3	Semi standard non polar	33892256
Haloperidol glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4053.2	Semi standard non polar	33892256
Haloperidol glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4012.7	Semi standard non polar	33892256
Haloperidol glucuronide,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4053.0	Semi standard non polar	33892256
Haloperidol glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4018.8	Semi standard non polar	33892256
Haloperidol glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4019.5	Semi standard non polar	33892256
Haloperidol glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4010.6	Semi standard non polar	33892256
Haloperidol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@H]1O	4305.5	Semi standard non polar	33892256
Haloperidol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4330.1	Semi standard non polar	33892256
Haloperidol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@H]1O	4309.2	Semi standard non polar	33892256
Haloperidol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O)[C@@H]1O	4309.5	Semi standard non polar	33892256
Haloperidol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@H]1O	4524.9	Semi standard non polar	33892256
Haloperidol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4516.2	Semi standard non polar	33892256
Haloperidol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4513.3	Semi standard non polar	33892256
Haloperidol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4543.1	Semi standard non polar	33892256
Haloperidol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4531.4	Semi standard non polar	33892256
Haloperidol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4537.4	Semi standard non polar	33892256
Haloperidol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4675.0	Semi standard non polar	33892256
Haloperidol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4699.6	Semi standard non polar	33892256
Haloperidol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4682.2	Semi standard non polar	33892256
Haloperidol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2(C3=CC=C(Cl)C=C3)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4683.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9601210000-713f223293e64e8fa0b7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-00di-5963215000-977e68ef6dfcdca2f6b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS ("Haloperidol glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloperidol glucuronide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	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 - Haloperidol glucuronide 10V, Positive-QTOF	splash10-0ke9-0109070000-cc4e3f6f76f0467aced7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 20V, Positive-QTOF	splash10-05di-0739010000-8ee8337f47327f79ce90	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 40V, Positive-QTOF	splash10-00di-1954000000-abc90444d0cd1e805491	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 10V, Negative-QTOF	splash10-0zmi-1206090000-a24dfc2493a292ee0119	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 20V, Negative-QTOF	splash10-00di-2309020000-328ca2c225fc01db7f91	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 40V, Negative-QTOF	splash10-00di-5439000000-febbaac8e1b62deb6d3b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 10V, Positive-QTOF	splash10-0zfr-0208090000-5a416c67173ac23d9aea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 20V, Positive-QTOF	splash10-0bt9-0119010000-497d47854dd8f60aade9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 40V, Positive-QTOF	splash10-0abj-1894010000-7d93923fcd09be0f0bed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 10V, Negative-QTOF	splash10-0ue9-0000090000-3e884d3917951023001e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 20V, Negative-QTOF	splash10-0kp0-9301240000-7659a3bf0343caac29b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloperidol glucuronide 40V, Negative-QTOF	splash10-0ac3-9014000000-0ad14cd5890994ac39db	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

92131856

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

Not Available

Showing metabocard for Haloperidol glucuronide (HMDB0060904)

MOL for HMDB0060904 (Haloperidol glucuronide)

3D MOL for HMDB0060904 (Haloperidol glucuronide)

3D SDF for HMDB0060904 (Haloperidol glucuronide)

3D-SDF for HMDB0060904 (Haloperidol glucuronide)

PDB for HMDB0060904 (Haloperidol glucuronide)

3D PDB for HMDB0060904 (Haloperidol glucuronide)

SMILES for HMDB0060904 (Haloperidol glucuronide)

INCHI for HMDB0060904 (Haloperidol glucuronide)

Structure for HMDB0060904 (Haloperidol glucuronide)

3D Structure for HMDB0060904 (Haloperidol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra