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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:02:11 UTC

Update Date

2021-09-14 15:17:02 UTC

HMDB ID

HMDB0060828

Secondary Accession Numbers

HMDB60828

Metabolite Identification

Common Name

ID14326

Description

ID14326 is a metabolite of lurasidone. Lurasidone (trade name Latuda) is an atypical antipsychotic developed by Dainippon Sumitomo Pharma. It was approved by the U.S. Food and Drug Administration (FDA) for treatment of schizophrenia on October 28, 2010 after a review that found that two of the four Phase III clinical trials supported efficacy, while one showed only marginal efficacy and one was not interpretable because of high drop-out rates. (Wikipedia)

Structure

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


  Mrv0541 07041312022D          

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M  END

HMDB0060828
     RDKit          3D
ID14326
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M  END


  Mrv0541 07041312022D          

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 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 11 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060828

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2CCC1C1C2C(=O)N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)C2=NSC3=C2C=CC=C3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O3S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)36-29-26/h3-4,7-8,17-18,20-21,23-25,33H,1-2,5-6,9-16H2/t17-,18-,20?,21?,23?,24?,25?/m0/s1

> <INCHI_KEY>
VKVBDORNIIAKBR-UJKUZCFGSA-N

> <FORMULA>
C28H36N4O3S

> <MOLECULAR_WEIGHT>
508.675

> <EXACT_MASS>
508.250811728

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.95380080380162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.325738682333331

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.637960659482829

> <JCHEM_PKA_STRONGEST_BASIC>
8.496545245078176

> <JCHEM_POLAR_SURFACE_AREA>
76.98

> <JCHEM_REFRACTIVITY>
140.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060828
     RDKit          3D
ID14326
 72 78  0  0  0  0  0  0  0  0999 V2000
   -2.6926   -1.9082    0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.8106    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.5086   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -1.6813   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -1.2433   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -0.4477   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148   -0.3003    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300   -1.7237    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896   -2.6834    1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    0.4771    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    0.9725    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    1.8661    2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.2845    1.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.6552    2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.5947    1.2964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5706    2.9017    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.9970   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.3081   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    1.0046   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    0.9304    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3148    1.4456    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.8084   -0.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -0.5675   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -0.8157    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -0.0950   -0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -0.1702    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    0.9180    0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    0.4781    0.9958 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -1.1232    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805   -2.1638    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -3.3798   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -3.4914   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -2.4913   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -1.2481   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    0.7651   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.5906   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.1033   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -2.6084   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -0.4940   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1766   -2.0604   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7898    0.4976   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419   -1.0991    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074    0.0070    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   -1.7948    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341   -2.9328    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    1.2793   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    1.0455    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.2562    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    1.8719    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    3.6917    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    3.1770    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    2.7085   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    4.0942   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    2.9820   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    2.1018   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    0.8397   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    0.1318   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.1678    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.1501    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5343    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -1.0553    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -1.1401   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.5361    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.8919    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   -1.9369    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915   -4.1477   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546   -4.4446   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -2.6996   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    0.1784   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    1.4700   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    2.0376   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    2.4264   -0.4680 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
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 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  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 35  1  0
 35 36  1  0
 13  2  1  0
 20 15  1  0
 36 22  1  0
 10  3  1  0
 34 26  1  0
  8  4  1  0
 34 29  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  1
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  O   UNK     0       1.717   1.285   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.721  -2.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.248  -2.610   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.304  -1.489   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.535  -4.123   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.928  -4.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.193  -3.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.066  -2.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.332  -1.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.724  -2.148   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.852  -3.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.586  -4.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.713  -6.095   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.448  -6.972   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.575  -8.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.310  -9.385   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.917  -8.727   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.790  -7.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.055  -6.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.651  -9.605   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.198  -9.097   0.000  0.00  0.00           N+0
HETATM   28  S   UNK     0       2.265 -10.323   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0       3.143 -11.588   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.618 -11.145   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.739 -12.200   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.386 -13.699   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.911 -14.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.790 -13.087   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.185  -4.864   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.990  -6.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   11    7   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

COMPND    HMDB0060828
HETATM    1  O1  UNL     1      -2.693  -1.908   0.467  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.323  -0.811   0.454  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.410  -0.509  -0.502  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.345  -1.681  -0.594  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.606  -1.243  -1.284  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.419  -0.448  -0.266  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.415  -0.300   0.855  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.830  -1.724   0.867  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.790  -2.683   1.066  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.253   0.477   0.313  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.347   0.972   1.383  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.686   1.866   2.186  1.00  0.00           O  
HETATM   13  N1  UNL     1      -3.104   0.284   1.326  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.912   0.655   2.024  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.987   1.595   1.296  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.571   2.902   0.917  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.094   2.997  -0.480  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.252   2.308  -1.493  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.669   1.005  -1.098  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.111   0.930   0.270  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.315   1.446   0.351  1.00  0.00           C  
HETATM   22  N2  UNL     1       2.123   0.808  -0.623  1.00  0.00           N  
HETATM   23  C18 UNL     1       2.412  -0.567  -0.448  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.702  -0.816   0.315  1.00  0.00           C  
HETATM   25  N3  UNL     1       4.747  -0.095  -0.326  1.00  0.00           N  
HETATM   26  C20 UNL     1       6.150  -0.170   0.076  1.00  0.00           C  
HETATM   27  N4  UNL     1       6.681   0.918   0.648  1.00  0.00           N  
HETATM   28  S1  UNL     1       8.256   0.478   0.996  1.00  0.00           S  
HETATM   29  C21 UNL     1       8.235  -1.123   0.400  1.00  0.00           C  
HETATM   30  C22 UNL     1       9.180  -2.164   0.318  1.00  0.00           C  
HETATM   31  C23 UNL     1       8.849  -3.380  -0.244  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.556  -3.491  -0.705  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.616  -2.491  -0.635  1.00  0.00           C  
HETATM   34  C26 UNL     1       6.953  -1.248  -0.061  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.434   0.765  -1.435  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.194   1.591  -1.156  1.00  0.00           C  
HETATM   37  H1  UNL     1      -4.068  -0.103  -1.448  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.917  -2.608  -0.920  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.322  -0.494  -2.076  1.00  0.00           H  
HETATM   40  H4  UNL     1      -7.177  -2.060  -1.742  1.00  0.00           H  
HETATM   41  H5  UNL     1      -7.790   0.498  -0.659  1.00  0.00           H  
HETATM   42  H6  UNL     1      -8.242  -1.099   0.141  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.807   0.007   1.804  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.952  -1.795   1.536  1.00  0.00           H  
HETATM   45  H9  UNL     1      -7.234  -2.933   0.203  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.546   1.279  -0.378  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.135   1.045   3.062  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.277  -0.256   2.247  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.221   1.872   2.125  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.767   3.692   0.998  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.339   3.177   1.642  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.162   2.708  -0.594  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.095   4.094  -0.757  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.470   2.982  -1.910  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.927   2.102  -2.377  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.217   0.840  -1.802  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.318   0.132  -1.319  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.119  -0.168   0.559  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.661   1.150   1.386  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.334   2.534   0.334  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.615  -1.055   0.135  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.493  -1.140  -1.397  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.585  -0.536   1.391  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.893  -1.892   0.283  1.00  0.00           H  
HETATM   65  H29 UNL     1      10.149  -1.937   0.715  1.00  0.00           H  
HETATM   66  H30 UNL     1       9.591  -4.148  -0.291  1.00  0.00           H  
HETATM   67  H31 UNL     1       7.255  -4.445  -1.160  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.643  -2.700  -1.037  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.295   0.178  -2.358  1.00  0.00           H  
HETATM   70  H34 UNL     1       5.254   1.470  -1.597  1.00  0.00           H  
HETATM   71  H35 UNL     1       2.891   2.038  -2.127  1.00  0.00           H  
HETATM   72  H36 UNL     1       3.421   2.426  -0.468  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   10   37
CONECT    4    5    8   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   10   43
CONECT    8    9   44
CONECT    9   45
CONECT   10   11   46
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   47   48
CONECT   15   16   20   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58
CONECT   21   22   59   60
CONECT   22   23   36
CONECT   23   24   61   62
CONECT   24   25   63   64
CONECT   25   26   35
CONECT   26   27   27   34
CONECT   27   28
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   65
CONECT   31   32   32   66
CONECT   32   33   67
CONECT   33   34   34   68
CONECT   35   36   69   70
CONECT   36   71   72
END

HMDB0060828
     RDKit          3D
ID14326
 72 78  0  0  0  0  0  0  0  0999 V2000
   -2.6926   -1.9082    0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.8106    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.5086   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -1.6813   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -1.2433   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -0.4477   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148   -0.3003    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300   -1.7237    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896   -2.6834    1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    0.4771    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    0.9725    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    1.8661    2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.2845    1.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.6552    2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.5947    1.2964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5706    2.9017    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.9970   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.3081   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    1.0046   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    0.9304    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3148    1.4456    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.8084   -0.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -0.5675   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -0.8157    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -0.0950   -0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -0.1702    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    0.9180    0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    0.4781    0.9958 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -1.1232    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805   -2.1638    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -3.3798   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -3.4914   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -2.4913   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -1.2481   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    0.7651   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.5906   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.1033   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -2.6084   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -0.4940   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1766   -2.0604   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7898    0.4976   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419   -1.0991    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074    0.0070    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   -1.7948    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341   -2.9328    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    1.2793   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    1.0455    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.2562    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    1.8719    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    3.6917    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    3.1770    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    2.7085   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    4.0942   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    2.9820   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    2.1018   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    0.8397   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    0.1318   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.1678    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.1501    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5343    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -1.0553    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -1.1401   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.5361    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.8919    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   -1.9369    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915   -4.1477   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546   -4.4446   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -2.6996   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    0.1784   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    1.4700   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    2.0376   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    2.4264   -0.4680 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
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 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  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 35  1  0
 35 36  1  0
 13  2  1  0
 20 15  1  0
 36 22  1  0
 10  3  1  0
 34 26  1  0
  8  4  1  0
 34 29  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  1
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆N₄O₃S

Average Molecular Weight

508.675

Monoisotopic Molecular Weight

508.250811728

IUPAC Name

4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione

Traditional Name

4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione

CAS Registry Number

Not Available

SMILES

OC1C2CCC1C1C2C(=O)N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)C2=NSC3=C2C=CC=C3)C1=O

InChI Identifier

InChI=1S/C28H36N4O3S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)36-29-26/h3-4,7-8,17-18,20-21,23-25,33H,1-2,5-6,9-16H2/t17-,18-,20?,21?,23?,24?,25?/m0/s1

InChI Key

VKVBDORNIIAKBR-UJKUZCFGSA-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
Aromatic monoterpenoid
Monoterpenoid
Norbornane monoterpenoid
Isoindolone
1,2-benzothiazole
Isoindoline
Isoindole or derivatives
Dialkylarylamine
N-alkylpiperazine
Imidolactam
Benzenoid
N-alkylpyrrolidine
1,2-thiazolamine
2-pyrrolidone
Pyrrolidone
Carboxylic acid imide, n-substituted
Azole
Carboxylic acid imide
Cyclic alcohol
Dicarboximide
Heteroaromatic compound
Pyrrolidine
Thiazole
Lactam
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060828)
Liver (HMDB: HMDB0060828)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060828)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060828)

Cellular substructure

Cytoplasm (HMDB: HMDB0060828)
Membrane (HMDB: HMDB0060828)

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	0.016 g/L	ALOGPS
logP	3.95	ALOGPS
logP	3.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.85 m³·mol⁻¹	ChemAxon
Polarizability	56.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	213.907	31661259
DarkChem	[M-H]-	200.32	31661259
DeepCCS	[M+H]+	214.248	30932474
DeepCCS	[M-H]-	211.853	30932474
DeepCCS	[M-2H]-	244.737	30932474
DeepCCS	[M+Na]+	220.161	30932474
AllCCS	[M+H]+	216.9	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	218.0	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	194.0	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ID14326	OC1C2CCC1C1C2C(=O)N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)C2=NSC3=C2C=CC=C3)C1=O	4271.5	Standard polar	33892256
ID14326	OC1C2CCC1C1C2C(=O)N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)C2=NSC3=C2C=CC=C3)C1=O	4317.2	Standard non polar	33892256
ID14326	OC1C2CCC1C1C2C(=O)N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)C2=NSC3=C2C=CC=C3)C1=O	4451.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ID14326,1TMS,isomer #1	C[Si](C)(C)OC1C2CCC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCN(C4=NSC5=CC=CC=C45)CC3)C(=O)C21	4456.0	Semi standard non polar	33892256
ID14326,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2CCC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCN(C4=NSC5=CC=CC=C45)CC3)C(=O)C21	4616.1	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 - ID14326 GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9552400000-21bc3516f12200c33e7a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ID14326 GC-MS (1 TMS) - 70eV, Positive	splash10-067i-7694160000-49216b9272d6c063484c	2017-10-06	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 - ID14326 10V, Positive-QTOF	splash10-052f-0045970000-9ef432f2555a05dde897	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 20V, Positive-QTOF	splash10-0596-1392410000-58eea4c6b774ad9232e6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 40V, Positive-QTOF	splash10-0ab9-2921000000-a6078bba6cb984f07a0c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 10V, Negative-QTOF	splash10-0a59-0810190000-024913032a7659cfc64b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 20V, Negative-QTOF	splash10-06si-0910310000-de7c5b31c0ea2ff6b35a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 40V, Negative-QTOF	splash10-00lr-2920000000-120c7ad14ee7d4ab7b4c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 10V, Negative-QTOF	splash10-0a4i-0000090000-3a07a9dbc056e06d3930	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 20V, Negative-QTOF	splash10-0a4i-0000190000-4e9e7b035e933e2ddec9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 40V, Negative-QTOF	splash10-0a4i-0653290000-edf2e1f2697b87824178	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 10V, Positive-QTOF	splash10-0a4i-0000190000-1639c71aedd7ff5dcc19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 20V, Positive-QTOF	splash10-0a4i-0002190000-98533eb37ec71eabcfed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ID14326 40V, Positive-QTOF	splash10-01t9-1859220000-8137ab35394a6d6aab14	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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

35031797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769970

PDB ID

Not Available

ChEBI ID

169662

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 ID14326 (HMDB0060828)

MOL for HMDB0060828 (ID14326)

3D MOL for HMDB0060828 (ID14326)

3D SDF for HMDB0060828 (ID14326)

3D-SDF for HMDB0060828 (ID14326)

PDB for HMDB0060828 (ID14326)

3D PDB for HMDB0060828 (ID14326)

SMILES for HMDB0060828 (ID14326)

INCHI for HMDB0060828 (ID14326)

Structure for HMDB0060828 (ID14326)

3D Structure for HMDB0060828 (ID14326)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra