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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:06:21 UTC

Update Date

2021-09-26 23:12:21 UTC

HMDB ID

HMDB0256583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pipotiazine palmitate

Description

2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate, also known as piportil depot, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. 2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate is a drug. Based on a literature review very few articles have been published on 2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pipotiazine palmitate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pipotiazine palmitate 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

  Mrv1572004221606302D          

 49 52  0  0  0  0            999 V2000
  -17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 24 23  2  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 23  1  0  0  0  0
 35 33  2  0  0  0  0
 36 20  2  0  0  0  0
 37 33  1  0  0  0  0
 38 21  2  0  0  0  0
 38 36  1  0  0  0  0
 39 24  1  0  0  0  0
 39 37  2  0  0  0  0
 40 22  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 42 28  1  0  0  0  0
 42 30  1  0  0  0  0
 42 31  1  0  0  0  0
 43 29  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 40  2  0  0  0  0
 47 32  1  0  0  0  0
 47 40  1  0  0  0  0
 48 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 35  1  0  0  0  0
 49 41  1  0  0  0  0
 49 45  2  0  0  0  0
 49 46  2  0  0  0  0
M  END

HMDB0256583
     RDKit          3D
Pipotiazine palmitate
112115  0  0  0  0  0  0  0  0999 V2000
   13.9922   -1.1876    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -0.1389    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2411   -0.2921    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280   -1.6535    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -1.8723   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565   -0.8518   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -1.1477   -2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086   -0.3274   -2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838   -0.1621   -2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.4919   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    0.8270   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.1604   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -0.8821   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.8367   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.1065   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.1072   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -0.0706   -2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    0.8219   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.7635   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    2.6944   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    2.0036    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3481   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.9780    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.6574    1.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    0.8487    2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075   -0.1818    2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213    0.2912    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8825    1.0915    1.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164    2.5184    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    3.0905    2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    4.4684    3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468    5.2744    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742    4.6822    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0074    3.3448    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3103    2.6830   -1.0417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3927    0.9100   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6846    0.1883   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7567   -1.1767   -1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347   -1.8057   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6307   -3.5447   -0.6026 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2116   -3.9856    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5289   -4.0493   -1.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -4.2849   -0.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -3.9021   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611   -5.7418   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431   -1.0433    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625    0.3576    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    2.9413    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    3.0227    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   -2.1374    2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4613   -1.3807    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646   -0.8322    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389   -0.3099    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3384    0.8704    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9560   -0.0641   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225    0.4692    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3985   -2.4541    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -1.8447    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -2.8992   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7380   -1.6877   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1411   -1.0855   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1863    0.1781   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -2.2268   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0979   -1.2599   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -0.7260   -4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.7075   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    0.3097   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167   -1.2588   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.4412   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.1390   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    1.5909   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.4963    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.3681    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -0.9075    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.1377   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -1.4829   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -2.3774   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.5629   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.8879    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.6544    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    2.3211   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.2658   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    3.2829    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    3.4338   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.2734    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    2.0192   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.4343   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.1255    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560    1.0475   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    0.3057    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419    1.5380    3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -0.8951    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -0.8056    3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    0.7733    3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171   -0.5959    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203    2.4789    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727    4.9220    3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7145    6.3559    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1249    5.3216   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8646    0.6754   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842   -1.7390   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -2.9047   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -4.6212   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -3.8892   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1421   -5.9131   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -6.2327   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507   -6.0613    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0796   -1.5950    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    3.6338    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    3.3405    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    3.0003    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1572004221606302D          

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M  END
> <DATABASE_ID>
HMDB0256583

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

> <INCHI_KEY>
KTOYYUONFQWSMW-UHFFFAOYSA-N

> <FORMULA>
C40H63N3O4S2

> <MOLECULAR_WEIGHT>
714.08

> <EXACT_MASS>
713.425999869

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.79727484238386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
10.050667645666667

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.857536226371728

> <JCHEM_POLAR_SURFACE_AREA>
70.16

> <JCHEM_REFRACTIVITY>
207.7145

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipotiazine palmitate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256583
     RDKit          3D
Pipotiazine palmitate
112115  0  0  0  0  0  0  0  0999 V2000
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    2.3433   -2.3774   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.5629   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.8879    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.6544    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    2.3211   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.2658   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    3.2829    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    3.4338   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.2734    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    2.0192   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.4343   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.1255    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560    1.0475   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    0.3057    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419    1.5380    3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -0.8951    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -0.8056    3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    0.7733    3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171   -0.5959    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203    2.4789    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727    4.9220    3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7145    6.3559    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1249    5.3216   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8646    0.6754   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842   -1.7390   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -2.9047   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -4.6212   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -3.8892   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1421   -5.9131   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -6.2327   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507   -6.0613    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0796   -1.5950    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    3.6338    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    3.3405    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    3.0003    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    4.0544    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 15 16  1  0
 16 17  2  0
 16 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
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 29 30  2  0
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 34 35  1  0
 35 36  1  0
 36 37  2  0
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 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
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 39 46  1  0
 46 47  2  0
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 47 28  1  0
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 47 36  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
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  2 54  1  0
  3 55  1  0
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  4 57  1  0
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 37100  1  0
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 48110  1  0
 49111  1  0
 49112  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0     -33.342  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -32.008   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -30.675  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -29.341   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -28.007  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -26.674   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.006   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.339   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.207   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.127   6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM   49  S   UNK     0       2.667   6.160   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   22                                                       
CONECT   17   18   20                                                       
CONECT   18   17   21                                                       
CONECT   19   28   29                                                       
CONECT   20   17   36                                                       
CONECT   21   18   38                                                       
CONECT   22   16   40                                                       
CONECT   23   24   35                                                       
CONECT   24   23   39                                                       
CONECT   25   30   34                                                       
CONECT   26   31   34                                                       
CONECT   27   32   34                                                       
CONECT   28   19   42                                                       
CONECT   29   19   43                                                       
CONECT   30   25   42                                                       
CONECT   31   26   42                                                       
CONECT   32   27   47                                                       
CONECT   33   35   37                                                       
CONECT   34   25   26   27                                                  
CONECT   35   23   33   49                                                  
CONECT   36   20   38   43                                                  
CONECT   37   33   39   43                                                  
CONECT   38   21   36   48                                                  
CONECT   39   24   37   48                                                  
CONECT   40   22   44   47                                                  
CONECT   41    2    3   49                                                  
CONECT   42   28   30   31                                                  
CONECT   43   29   36   37                                                  
CONECT   44   40                                                            
CONECT   45   49                                                            
CONECT   46   49                                                            
CONECT   47   32   40                                                       
CONECT   48   38   39                                                       
CONECT   49   35   41   45   46                                             
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0256583
HETATM    1  C1  UNL     1      13.992  -1.188   2.192  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.892  -0.139   2.027  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.241  -0.292   0.655  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.628  -1.654   0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.996  -1.872  -0.820  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.856  -0.852  -1.033  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.262  -1.148  -2.371  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.209  -0.327  -2.936  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.884  -0.162  -2.303  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.786   0.492  -0.990  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.447   0.827  -0.439  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.413  -0.160  -0.157  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.815  -0.882  -1.301  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.719  -1.837  -0.799  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.636  -1.107  -0.090  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.919  -0.107  -0.888  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.056  -0.071  -2.130  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.077   0.822  -0.268  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.585   1.764  -1.097  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.353   2.694  -0.188  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.380   2.004   0.662  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.374   1.348  -0.231  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.678   0.978   0.374  1.00  0.00           C  
HETATM   24  N1  UNL     1      -5.059   1.657   1.566  1.00  0.00           N  
HETATM   25  C22 UNL     1      -5.122   0.849   2.739  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.207  -0.182   2.768  1.00  0.00           C  
HETATM   27  C24 UNL     1      -7.621   0.291   2.742  1.00  0.00           C  
HETATM   28  N2  UNL     1      -7.883   1.092   1.590  1.00  0.00           N  
HETATM   29  C25 UNL     1      -7.816   2.518   1.657  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.581   3.090   2.918  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.553   4.468   3.015  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.747   5.274   1.920  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.974   4.682   0.703  1.00  0.00           C  
HETATM   34  C30 UNL     1      -8.007   3.345   0.578  1.00  0.00           C  
HETATM   35  S1  UNL     1      -8.310   2.683  -1.042  1.00  0.00           S  
HETATM   36  C31 UNL     1      -8.393   0.910  -0.842  1.00  0.00           C  
HETATM   37  C32 UNL     1      -8.685   0.188  -1.972  1.00  0.00           C  
HETATM   38  C33 UNL     1      -8.757  -1.177  -1.908  1.00  0.00           C  
HETATM   39  C34 UNL     1      -8.535  -1.806  -0.707  1.00  0.00           C  
HETATM   40  S2  UNL     1      -8.631  -3.545  -0.603  1.00  0.00           S  
HETATM   41  O3  UNL     1      -9.212  -3.986   0.711  1.00  0.00           O  
HETATM   42  O4  UNL     1      -9.529  -4.049  -1.698  1.00  0.00           O  
HETATM   43  N3  UNL     1      -7.080  -4.285  -0.848  1.00  0.00           N  
HETATM   44  C35 UNL     1      -6.671  -3.902  -2.209  1.00  0.00           C  
HETATM   45  C36 UNL     1      -7.261  -5.742  -0.834  1.00  0.00           C  
HETATM   46  C37 UNL     1      -8.243  -1.043   0.409  1.00  0.00           C  
HETATM   47  C38 UNL     1      -8.162   0.358   0.377  1.00  0.00           C  
HETATM   48  C39 UNL     1      -4.468   2.941   1.723  1.00  0.00           C  
HETATM   49  C40 UNL     1      -2.992   3.023   1.566  1.00  0.00           C  
HETATM   50  H1  UNL     1      13.590  -2.137   2.611  1.00  0.00           H  
HETATM   51  H2  UNL     1      14.461  -1.381   1.206  1.00  0.00           H  
HETATM   52  H3  UNL     1      14.765  -0.832   2.880  1.00  0.00           H  
HETATM   53  H4  UNL     1      12.139  -0.310   2.817  1.00  0.00           H  
HETATM   54  H5  UNL     1      13.338   0.870   2.090  1.00  0.00           H  
HETATM   55  H6  UNL     1      12.956  -0.064  -0.138  1.00  0.00           H  
HETATM   56  H7  UNL     1      11.423   0.469   0.604  1.00  0.00           H  
HETATM   57  H8  UNL     1      12.399  -2.454   0.675  1.00  0.00           H  
HETATM   58  H9  UNL     1      10.864  -1.845   1.292  1.00  0.00           H  
HETATM   59  H10 UNL     1      10.602  -2.899  -0.883  1.00  0.00           H  
HETATM   60  H11 UNL     1      11.738  -1.688  -1.633  1.00  0.00           H  
HETATM   61  H12 UNL     1       9.141  -1.085  -0.229  1.00  0.00           H  
HETATM   62  H13 UNL     1      10.186   0.178  -0.933  1.00  0.00           H  
HETATM   63  H14 UNL     1       8.852  -2.227  -2.296  1.00  0.00           H  
HETATM   64  H15 UNL     1      10.098  -1.260  -3.144  1.00  0.00           H  
HETATM   65  H16 UNL     1       8.040  -0.726  -4.012  1.00  0.00           H  
HETATM   66  H17 UNL     1       8.645   0.708  -3.171  1.00  0.00           H  
HETATM   67  H18 UNL     1       6.186   0.310  -3.021  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.517  -1.259  -2.165  1.00  0.00           H  
HETATM   69  H20 UNL     1       7.399   1.441  -1.035  1.00  0.00           H  
HETATM   70  H21 UNL     1       7.306  -0.139  -0.176  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.983   1.591  -1.185  1.00  0.00           H  
HETATM   72  H23 UNL     1       5.577   1.496   0.490  1.00  0.00           H  
HETATM   73  H24 UNL     1       3.571   0.368   0.409  1.00  0.00           H  
HETATM   74  H25 UNL     1       4.815  -0.907   0.624  1.00  0.00           H  
HETATM   75  H26 UNL     1       3.326  -0.138  -1.983  1.00  0.00           H  
HETATM   76  H27 UNL     1       4.478  -1.483  -1.904  1.00  0.00           H  
HETATM   77  H28 UNL     1       2.343  -2.377  -1.671  1.00  0.00           H  
HETATM   78  H29 UNL     1       3.197  -2.563  -0.122  1.00  0.00           H  
HETATM   79  H30 UNL     1       0.876  -1.888   0.219  1.00  0.00           H  
HETATM   80  H31 UNL     1       1.973  -0.654   0.866  1.00  0.00           H  
HETATM   81  H32 UNL     1       0.154   2.321  -1.705  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.310   1.266  -1.779  1.00  0.00           H  
HETATM   83  H34 UNL     1      -0.629   3.283   0.417  1.00  0.00           H  
HETATM   84  H35 UNL     1      -1.929   3.434  -0.815  1.00  0.00           H  
HETATM   85  H36 UNL     1      -1.814   1.273   1.291  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.488   2.019  -1.128  1.00  0.00           H  
HETATM   87  H38 UNL     1      -2.870   0.434  -0.665  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.633  -0.126   0.610  1.00  0.00           H  
HETATM   89  H40 UNL     1      -5.456   1.047  -0.435  1.00  0.00           H  
HETATM   90  H41 UNL     1      -4.142   0.306   2.925  1.00  0.00           H  
HETATM   91  H42 UNL     1      -5.242   1.538   3.606  1.00  0.00           H  
HETATM   92  H43 UNL     1      -5.976  -0.895   1.930  1.00  0.00           H  
HETATM   93  H44 UNL     1      -6.004  -0.806   3.685  1.00  0.00           H  
HETATM   94  H45 UNL     1      -7.797   0.773   3.729  1.00  0.00           H  
HETATM   95  H46 UNL     1      -8.317  -0.596   2.803  1.00  0.00           H  
HETATM   96  H47 UNL     1      -7.420   2.479   3.785  1.00  0.00           H  
HETATM   97  H48 UNL     1      -7.373   4.922   3.974  1.00  0.00           H  
HETATM   98  H49 UNL     1      -7.715   6.356   2.051  1.00  0.00           H  
HETATM   99  H50 UNL     1      -8.125   5.322  -0.151  1.00  0.00           H  
HETATM  100  H51 UNL     1      -8.865   0.675  -2.938  1.00  0.00           H  
HETATM  101  H52 UNL     1      -8.984  -1.739  -2.783  1.00  0.00           H  
HETATM  102  H53 UNL     1      -6.188  -2.905  -2.216  1.00  0.00           H  
HETATM  103  H54 UNL     1      -5.958  -4.621  -2.637  1.00  0.00           H  
HETATM  104  H55 UNL     1      -7.548  -3.889  -2.906  1.00  0.00           H  
HETATM  105  H56 UNL     1      -8.142  -5.913  -1.506  1.00  0.00           H  
HETATM  106  H57 UNL     1      -6.386  -6.233  -1.257  1.00  0.00           H  
HETATM  107  H58 UNL     1      -7.551  -6.061   0.178  1.00  0.00           H  
HETATM  108  H59 UNL     1      -8.080  -1.595   1.310  1.00  0.00           H  
HETATM  109  H60 UNL     1      -4.990   3.634   1.000  1.00  0.00           H  
HETATM  110  H61 UNL     1      -4.716   3.341   2.727  1.00  0.00           H  
HETATM  111  H62 UNL     1      -2.476   3.000   2.573  1.00  0.00           H  
HETATM  112  H63 UNL     1      -2.773   4.054   1.155  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   81   82
CONECT   20   21   83   84
CONECT   21   22   49   85
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   48
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   47
CONECT   29   30   30   34
CONECT   30   31   96
CONECT   31   32   32   97
CONECT   32   33   98
CONECT   33   34   34   99
CONECT   34   35
CONECT   35   36
CONECT   36   37   37   47
CONECT   37   38  100
CONECT   38   39   39  101
CONECT   39   40   46
CONECT   40   41   41   42   42
CONECT   40   43
CONECT   43   44   45
CONECT   44  102  103  104
CONECT   45  105  106  107
CONECT   46   47   47  108
CONECT   48   49  109  110
CONECT   49  111  112
END

HMDB0256583
     RDKit          3D
Pipotiazine palmitate
112115  0  0  0  0  0  0  0  0999 V2000
   13.9922   -1.1876    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -0.1389    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2411   -0.2921    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280   -1.6535    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -1.8723   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565   -0.8518   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -1.1477   -2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086   -0.3274   -2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838   -0.1621   -2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.4919   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    0.8270   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.1604   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -0.8821   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.8367   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.1065   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.1072   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -0.0706   -2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    0.8219   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.7635   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    2.6944   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    2.0036    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3481   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.9780    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.6574    1.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    0.8487    2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075   -0.1818    2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213    0.2912    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8825    1.0915    1.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164    2.5184    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    3.0905    2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    4.4684    3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468    5.2744    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742    4.6822    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0074    3.3448    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3103    2.6830   -1.0417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3927    0.9100   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6846    0.1883   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7567   -1.1767   -1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347   -1.8057   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6307   -3.5447   -0.6026 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2116   -3.9856    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5289   -4.0493   -1.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -4.2849   -0.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -3.9021   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611   -5.7418   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431   -1.0433    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625    0.3576    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    2.9413    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    3.0227    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   -2.1374    2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4613   -1.3807    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646   -0.8322    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389   -0.3099    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3384    0.8704    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9560   -0.0641   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225    0.4692    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3985   -2.4541    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -1.8447    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -2.8992   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7380   -1.6877   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1411   -1.0855   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1863    0.1781   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -2.2268   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0979   -1.2599   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -0.7260   -4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.7075   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    0.3097   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167   -1.2588   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.4412   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.1390   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    1.5909   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.4963    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.3681    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -0.9075    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.1377   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -1.4829   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -2.3774   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.5629   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.8879    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.6544    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    2.3211   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.2658   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    3.2829    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    3.4338   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.2734    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    2.0192   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.4343   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.1255    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560    1.0475   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    0.3057    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419    1.5380    3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -0.8951    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -0.8056    3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    0.7733    3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171   -0.5959    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203    2.4789    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727    4.9220    3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7145    6.3559    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1249    5.3216   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8646    0.6754   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842   -1.7390   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -2.9047   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -4.6212   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -3.8892   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1421   -5.9131   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -6.2327   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507   -6.0613    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0796   -1.5950    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    3.6338    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    3.3405    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    3.0003    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    4.0544    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 15 16  1  0
 16 17  2  0
 16 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  1  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
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 39 46  1  0
 46 47  2  0
 24 48  1  0
 48 49  1  0
 49 21  1  0
 47 28  1  0
 34 29  1  0
 47 36  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 30 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 37100  1  0
 38101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 48109  1  0
 48110  1  0
 49111  1  0
 49112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Piportil depot	Kegg
2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoic acid	Generator
2-(1-{3-[2-(dimethylsulphamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate	Generator
2-(1-{3-[2-(dimethylsulphamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoic acid	Generator
2-[1-[3-[2-(Dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoic acid	Generator
2-[1-[3-[2-(Dimethylsulphamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate	Generator
2-[1-[3-[2-(Dimethylsulphamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoic acid	Generator
Pipotiazin retard	MeSH
Pipothiazin palmitate	MeSH
Pipothiazine palmitate	MeSH
PIPOTIAZINE palmitic acid	Generator

Chemical Formula

C₄₀H₆₃N₃O₄S₂

Average Molecular Weight

714.08

Monoisotopic Molecular Weight

713.425999869

IUPAC Name

2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate

Traditional Name

pipotiazine palmitate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1

InChI Identifier

InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

InChI Key

KTOYYUONFQWSMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Fatty acid ester
Para-thiazine
Piperidine
Organosulfonic acid amide
Fatty acyl
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Azacycle
Thioether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen 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	8.46	ALOGPS
logP	10.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.16 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	207.71 m³·mol⁻¹	ChemAxon
Polarizability	86.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	263.216	30932474
DeepCCS	[M-H]-	260.821	30932474
DeepCCS	[M-2H]-	293.706	30932474
DeepCCS	[M+Na]+	268.996	30932474
AllCCS	[M+H]+	258.3	32859911
AllCCS	[M+H-H2O]+	258.1	32859911
AllCCS	[M+NH4]+	258.5	32859911
AllCCS	[M+Na]+	258.5	32859911
AllCCS	[M-H]-	233.0	32859911
AllCCS	[M+Na-2H]-	238.6	32859911
AllCCS	[M+HCOO]-	244.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipotiazine palmitate	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1	7019.3	Standard polar	33892256
Pipotiazine palmitate	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1	5273.4	Standard non polar	33892256
Pipotiazine palmitate	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1	5458.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipotiazine palmitate 10V, Positive-QTOF	splash10-08fr-0151705900-10507dcf527cb5863c2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipotiazine palmitate 20V, Positive-QTOF	splash10-0671-0651901000-5b2c11d99e14764edc9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipotiazine palmitate 40V, Positive-QTOF	splash10-000b-2947000000-afc0c7ee785b6d94779a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipotiazine palmitate 10V, Negative-QTOF	splash10-03dr-0090201700-3e50d0852cc9ba972ea9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipotiazine palmitate 20V, Negative-QTOF	splash10-0a4r-0091201000-1e934b3a8278859402f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipotiazine palmitate 40V, Negative-QTOF	splash10-0a4i-7792001000-8ae98f5ffdf08616f431	2016-08-03	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

DBSALT001196

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pipotiazine palmitate (HMDB0256583)

MOL for HMDB0256583 (Pipotiazine palmitate)

3D MOL for HMDB0256583 (Pipotiazine palmitate)

3D SDF for HMDB0256583 (Pipotiazine palmitate)

3D-SDF for HMDB0256583 (Pipotiazine palmitate)

PDB for HMDB0256583 (Pipotiazine palmitate)

3D PDB for HMDB0256583 (Pipotiazine palmitate)

SMILES for HMDB0256583 (Pipotiazine palmitate)

INCHI for HMDB0256583 (Pipotiazine palmitate)

Structure for HMDB0256583 (Pipotiazine palmitate)

3D Structure for HMDB0256583 (Pipotiazine palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra