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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:24:43 UTC

Update Date

2021-09-26 23:08:03 UTC

HMDB ID

HMDB0254219

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lurasidone

Description

Lurasidone belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on Lurasidone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lurasidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lurasidone 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

  Mrv1652309112115252D          

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M  END

HMDB0254219
     RDKit          3D
Lurasidone
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M  END

  Mrv1652309112115252D          

 35 41  0  0  0  0            999 V2000
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254219

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(CC1)C1=NSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2

> <INCHI_KEY>
PQXKDMSYBGKCJA-UHFFFAOYSA-N

> <FORMULA>
C28H36N4O2S

> <MOLECULAR_WEIGHT>
492.68

> <EXACT_MASS>
492.255897589

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.43948297867327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl)methyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.556549749333332

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.496545558673262

> <JCHEM_POLAR_SURFACE_AREA>
56.75

> <JCHEM_REFRACTIVITY>
139.33040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl)methyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254219
     RDKit          3D
Lurasidone
 71 77  0  0  0  0  0  0  0  0999 V2000
   -2.2436    2.1138    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.2282    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    1.4718    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.6579   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297    2.2623   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908    1.1643    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953   -0.0287    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248    0.2159   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    0.1930    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -0.8142    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -2.0601    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -0.1728    1.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -0.8837    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.2449    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -0.1454   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.6911   -2.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.1636   -2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -2.6310   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -2.3337   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -2.3942    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.4301   -0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -1.9909    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.1732   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.1854    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    0.9218    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    1.4117    1.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    2.1718    2.3719 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    1.8612    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    2.1706    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9978    1.7573   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008    1.0518   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.7477   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    1.1515    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.7682   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -0.1723    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    2.2880    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    2.1210   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421    2.3891   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    3.1953    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670    0.9492    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    1.5395    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -0.9928    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    0.1848   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.4489   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    0.3169    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.2902    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.8424    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.7483   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.7461   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.2032   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.5887   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.0626   -3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -2.3531   -3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -2.7957   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.1709   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -3.7212   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -3.2904    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -3.4231    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -2.4781    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -3.0534    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -1.7698    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -1.2090   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -1.5481   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2259    2.7315    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664    1.9844   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    0.7248   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    0.1794   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.7938    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.6406   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.2932    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.2995    1.6715 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 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
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 24 34  1  0
 34 35  1  0
 12  2  1  0
 19 14  1  0
 35 21  1  0
  9  3  1  0
 33 25  1  0
  8  4  1  0
 33 28  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  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      -6.220   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.680   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.910   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.990   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -8.530   0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.840  -0.564   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0     -11.610   0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -10.840   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.300   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.150   0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -14.055  -0.476   0.000  0.00  0.00           N+0
HETATM   16  S   UNK     0     -15.520  -0.000   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0     -15.520   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.664   2.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.344   4.077   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.879   4.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.735   3.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.055   2.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.370   0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.941  -1.941   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.949   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.941   3.481   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   14                                                  
CONECT   23    4   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31   27   34                                                  
CONECT   34   33   24   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

COMPND    HMDB0258343
HETATM    1  O1  UNL     1      -4.456   0.336  -2.138  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.978   0.288  -0.942  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.703   0.604   0.296  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.064  -0.053   0.351  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.943  -1.428  -0.219  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.045  -2.155   0.795  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.797  -1.153   1.880  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.133  -0.384   1.855  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.886  -0.056   1.379  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.671  -0.568   0.726  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.847  -1.299   1.293  1.00  0.00           O  
HETATM   12  N1  UNL     1      -2.647  -0.082  -0.593  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.521  -0.001  -1.525  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.775   1.247  -1.624  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.631   2.456  -1.997  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.086   3.230  -0.811  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.567   2.891   0.518  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.389   2.010   0.658  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.228   1.695  -0.663  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.573   1.072  -0.657  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.803  -0.259  -0.421  1.00  0.00           N  
HETATM   22  C18 UNL     1       1.641  -0.767   0.878  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.964  -1.351   1.412  1.00  0.00           C  
HETATM   24  N3  UNL     1       3.617  -1.983   0.323  1.00  0.00           N  
HETATM   25  C20 UNL     1       5.040  -2.258   0.418  1.00  0.00           C  
HETATM   26  N4  UNL     1       5.438  -3.522   0.539  1.00  0.00           N  
HETATM   27  S1  UNL     1       7.107  -3.430   0.638  1.00  0.00           S  
HETATM   28  C21 UNL     1       7.298  -1.739   0.522  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.394  -0.853   0.518  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.213   0.511   0.396  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.909   0.934   0.280  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.824   0.091   0.282  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.009  -1.302   0.407  1.00  0.00           C  
HETATM   34  C27 UNL     1       2.964  -2.349  -0.913  1.00  0.00           C  
HETATM   35  C28 UNL     1       2.204  -1.141  -1.456  1.00  0.00           C  
HETATM   36  H1  UNL     1      -4.764   1.704   0.445  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.891   0.544   0.021  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.976  -1.889  -0.192  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.537  -1.507  -1.225  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.154  -2.511   0.271  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.642  -2.989   1.246  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.551  -1.552   2.847  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.971  -1.045   2.086  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.026   0.507   2.472  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.623   0.649   2.190  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.977  -0.309  -2.523  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.849  -0.904  -1.326  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.201   1.110  -2.662  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.473   2.145  -2.641  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.987   3.108  -2.628  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.849   4.316  -1.002  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.217   3.238  -0.826  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.395   3.823   1.144  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.417   2.399   1.089  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.572   1.169   1.328  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.420   2.606   1.213  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.496   2.785  -1.047  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.121   1.350  -1.627  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.167   1.709   0.092  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.831  -1.483   1.022  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.467   0.104   1.569  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.569  -0.562   1.843  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.717  -2.139   2.169  1.00  0.00           H  
HETATM   64  H29 UNL     1       9.352  -1.307   0.613  1.00  0.00           H  
HETATM   65  H30 UNL     1       9.065   1.150   0.393  1.00  0.00           H  
HETATM   66  H31 UNL     1       6.758   2.005   0.184  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.861   0.547   0.179  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.708  -2.735  -1.612  1.00  0.00           H  
HETATM   69  H34 UNL     1       2.222  -3.142  -0.712  1.00  0.00           H  
HETATM   70  H35 UNL     1       2.904  -0.655  -2.167  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.326  -1.468  -2.037  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    9   36
CONECT    4    5    8   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44
CONECT    9   10   45
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   46   47
CONECT   14   15   19   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   57
CONECT   20   21   58   59
CONECT   21   22   35
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   34
CONECT   25   26   26   33
CONECT   26   27
CONECT   27   28
CONECT   28   29   29   33
CONECT   29   30   64
CONECT   30   31   31   65
CONECT   31   32   66
CONECT   32   33   33   67
CONECT   34   35   68   69
CONECT   35   70   71
END

HMDB0254219
     RDKit          3D
Lurasidone
 71 77  0  0  0  0  0  0  0  0999 V2000
   -2.2436    2.1138    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.2282    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    1.4718    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.6579   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297    2.2623   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908    1.1643    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953   -0.0287    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248    0.2159   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    0.1930    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -0.8142    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -2.0601    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -0.1728    1.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -0.8837    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.2449    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -0.1454   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.6911   -2.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.1636   -2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -2.6310   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -2.3337   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -2.3942    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.4301   -0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -1.9909    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.1732   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.1854    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    0.9218    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    1.4117    1.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    2.1718    2.3719 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    1.8612    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    2.1706    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9978    1.7573   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008    1.0518   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.7477   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    1.1515    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.7682   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -0.1723    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    2.2880    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    2.1210   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421    2.3891   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    3.1953    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670    0.9492    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    1.5395    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -0.9928    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    0.1848   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.4489   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    0.3169    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.2902    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.8424    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.7483   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.7461   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.2032   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.5887   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.0626   -3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -2.3531   -3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -2.7957   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.1709   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -3.7212   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -3.2904    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -3.4231    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -2.4781    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -3.0534    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -1.7698    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -1.2090   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -1.5481   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2259    2.7315    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664    1.9844   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    0.7248   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    0.1794   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.7938    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.6406   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.2932    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.2995    1.6715 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 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
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 24 34  1  0
 34 35  1  0
 12  2  1  0
 19 14  1  0
 35 21  1  0
  9  3  1  0
 33 25  1  0
  8  4  1  0
 33 28  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆N₄O₂S

Average Molecular Weight

492.68

Monoisotopic Molecular Weight

492.255897589

IUPAC Name

4-[(2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl)methyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

Traditional Name

4-[(2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl)methyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

CAS Registry Number

Not Available

SMILES

O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(CC1)C1=NSC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2

InChI Key

PQXKDMSYBGKCJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Monoterpenoid
Aromatic monoterpenoid
Norbornane monoterpenoid
Isoindolone
1,2-benzothiazole
Isoindoline
Isoindole or derivatives
Dialkylarylamine
N-alkylpiperazine
N-alkylpyrrolidine
Imidolactam
2-pyrrolidone
1,2-thiazolamine
Carboxylic acid imide, n-substituted
Pyrrolidone
Benzenoid
Azole
Carboxylic acid imide
Dicarboximide
Heteroaromatic compound
Thiazole
Pyrrolidine
Lactam
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
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 (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	5.25	ALOGPS
logP	4.56	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.33 m³·mol⁻¹	ChemAxon
Polarizability	56.44 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.54	30932474
DeepCCS	[M+Na]+	219.768	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	213.5	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.4	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lurasidone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xr-9472200000-363eb0e79e69c0c6c99b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurasidone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurasidone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurasidone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Lurasidone 10V, Positive-QTOF	splash10-0006-0000900000-28c16f0feb7f4b66d94a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurasidone 20V, Positive-QTOF	splash10-002f-0002900000-a2d327e8ecc4180f8c54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurasidone 40V, Positive-QTOF	splash10-002g-9316200000-6c113b51efd068b8a75f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurasidone 10V, Negative-QTOF	splash10-0006-0000900000-21b904d16edef88fd5dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurasidone 20V, Negative-QTOF	splash10-0006-0302900000-a28ccbbad46335ffd6ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurasidone 40V, Negative-QTOF	splash10-02u3-2942200000-1a8bfd01edc02d36d02f	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

21239903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lurasidone

METLIN ID

Not Available

PubChem Compound

44210114

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 Lurasidone (HMDB0254219)

MOL for HMDB0254219 (Lurasidone)

3D MOL for HMDB0254219 (Lurasidone)

3D SDF for HMDB0254219 (Lurasidone)

3D-SDF for HMDB0254219 (Lurasidone)

PDB for HMDB0254219 (Lurasidone)

3D PDB for HMDB0254219 (Lurasidone)

SMILES for HMDB0254219 (Lurasidone)

INCHI for HMDB0254219 (Lurasidone)

Structure for HMDB0254219 (Lurasidone)

3D Structure for HMDB0254219 (Lurasidone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra