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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:41:26 UTC

Update Date

2021-09-26 23:02:09 UTC

HMDB ID

HMDB0250598

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate

Description

3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate, also known as 3-MOTP, belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue. Based on a literature review very few articles have been published on 3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(n-n-octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate 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

  Mrv1652309112109412D          

 39 39  0  0  0  0            999 V2000
   14.9732  -14.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6514  -13.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3973  -13.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0755  -13.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8214  -13.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4996  -13.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2455  -13.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -13.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6697  -13.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3478  -13.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0938  -13.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7719  -13.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5179  -13.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1960  -12.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9420  -13.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6201  -12.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3661  -13.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0442  -12.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7902  -13.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4683  -12.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4005  -11.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2143  -12.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8924  -12.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6384  -12.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3165  -12.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0625  -12.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7406  -12.2315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.2105  -12.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2708  -11.5534    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.4188  -11.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1648  -12.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8429  -11.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5889  -11.9966    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   36.3124  -11.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9130  -12.1659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5606  -12.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7422  -12.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7062  -13.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0281  -14.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  2  29  -1  33   1
M  END

HMDB0250598
     RDKit          3D
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate
 92 92  0  0  0  0  0  0  0  0999 V2000
  -12.2174    1.8687    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7162    0.6420    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198    0.6094    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8421    1.0923   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    0.2962   -1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4527   -0.9328   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -1.6729   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -0.8370   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.3885   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -1.5361    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -2.3999    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -1.6290    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.0515    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.3000    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    0.8628    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.5889    0.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    0.9431    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.2571   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5197   -0.9528   -0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -1.2064   -1.1787 P   0  0  0  0  0  5  0  0  0  0  0  0
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    9.9818    0.2820   -1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    0.2116   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    1.5847   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240    1.5780   -0.4887 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.6893    1.7595    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0282    1.7356    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7142    1.4509   -0.4980 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2708    1.3797   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -1.0701    0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -1.3374    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2785    1.7867    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0224    0.6752    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2152   -0.2290    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    1.5968    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0564    0.4951    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4915   -0.5418    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9994   -1.4695    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8565   -0.5567   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4135    0.4097   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3923   -1.9707   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.0529   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -1.4643   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    0.2322    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.2684    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -2.1592    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -1.1291    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -3.1913    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -2.8975   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -2.3636    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.8279   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.3634    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.9183    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4867   -0.9757    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.4403   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9875    0.7036    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783   -0.9065    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8436   -0.5202   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8459    1.9436   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110    2.2419   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742    1.9315    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5072    1.8713    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204    1.2123   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -0.5109    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620   -1.5854    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -2.2550    2.2306 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
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 11 12  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
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 37 33  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
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 15 69  1  0
 15 70  1  0
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 31 84  1  0
 32 85  1  0
 32 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
M  CHG  2  29  -1  33   1
M  END

  Mrv1652309112109412D          

 39 39  0  0  0  0            999 V2000
   14.9732  -14.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6514  -13.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3973  -13.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0755  -13.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8214  -13.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4996  -13.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2455  -13.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -13.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6697  -13.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3478  -13.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0938  -13.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7719  -13.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5179  -13.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1960  -12.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6201  -12.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3661  -13.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0442  -12.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7902  -13.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4683  -12.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4005  -11.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2143  -12.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8924  -12.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6384  -12.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3165  -12.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0625  -12.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7406  -12.2315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.2105  -12.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.4188  -11.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8429  -11.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5889  -11.9966    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   36.3124  -11.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9130  -12.1659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5606  -12.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7422  -12.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7062  -13.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0281  -14.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  2  29  -1  33   1
M  END
> <DATABASE_ID>
HMDB0250598

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP([O-])(=O)OCC[N+]1=CSC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33)

> <INCHI_KEY>
NMHKTASGTFXJPL-UHFFFAOYSA-N

> <FORMULA>
C28H53N2O7PS

> <MOLECULAR_WEIGHT>
592.77

> <EXACT_MASS>
592.331110227

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.30536187076281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphono}oxy)ethyl]-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.367395736528257

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.072682582737894

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8607527023552137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.155328172307387

> <JCHEM_POLAR_SURFACE_AREA>
110.03

> <JCHEM_REFRACTIVITY>
154.72239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphono}oxy)ethyl]-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250598
     RDKit          3D
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate
 92 92  0  0  0  0  0  0  0  0999 V2000
  -12.2174    1.8687    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7162    0.6420    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198    0.6094    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2152   -0.2290    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    1.5968    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4915   -0.5418    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9994   -1.4695    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9401    1.5305   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135    0.4097   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934    2.0531   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5927    1.5248   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7425    0.9333   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.6928    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3923   -1.9707   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.0529   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -1.4643   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    0.2322    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.2684    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -2.1592    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -1.1291    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -3.1913    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -2.8975   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -2.3636    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.8279   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.3634    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.9183    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.1210    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.9757    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.4403   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.5046    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    2.5988    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9524   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.7715   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    0.5085    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    0.7036    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783   -0.9065    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305   -0.1957    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1204    1.2123   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -0.5109    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620   -1.5854    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
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 36 37  1  0
 24 38  1  0
 38 39  1  0
 37 33  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
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 24 80  1  0
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 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
M  CHG  2  29  -1  33   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      27.950 -26.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.216 -25.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.608 -26.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.874 -25.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.267 -25.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.533 -25.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.925 -25.682   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.191 -24.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.583 -25.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.849 -24.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.242 -25.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.508 -24.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.900 -25.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.166 -24.148   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.558 -24.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.824 -23.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.217 -24.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.483 -23.709   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      51.875 -24.367   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      53.141 -23.490   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      53.014 -21.955   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      54.533 -24.148   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      55.799 -23.271   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.192 -23.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.458 -23.051   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      59.850 -23.709   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      61.116 -22.832   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      61.993 -24.098   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      60.239 -21.566   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      62.382 -21.955   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      63.774 -22.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      65.040 -21.736   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      66.433 -22.394   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      67.783 -21.654   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0      68.904 -22.710   0.000  0.00  0.00           S+0
HETATM   36  C   UNK     0      68.246 -24.102   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      66.719 -23.907   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      57.318 -25.463   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      56.052 -26.340   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   24   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0250598
HETATM    1  C1  UNL     1     -12.217   1.869   1.906  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.716   0.642   1.139  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.220   0.609   1.346  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.537  -0.534   0.663  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.718  -0.544  -0.823  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.222   0.636  -1.545  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.842   1.092  -1.457  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.683   0.296  -1.854  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.453  -0.933  -1.046  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.207  -1.673  -1.529  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.966  -0.837  -1.429  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.683  -0.389  -0.026  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.491  -1.536   0.927  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.340  -2.400   0.516  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.035  -1.629   0.469  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.675  -1.051   1.813  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.629  -0.300   1.736  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.595   0.863   0.773  1.00  0.00           C  
HETATM   19  N1  UNL     1       1.821   1.589   0.706  1.00  0.00           N  
HETATM   20  C19 UNL     1       3.028   0.943   0.281  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.004  -0.257  -0.033  1.00  0.00           O  
HETATM   22  O2  UNL     1       4.221   1.622   0.213  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.459   1.121  -0.169  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.016   0.066   0.736  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.467  -0.254   0.329  1.00  0.00           C  
HETATM   26  O3  UNL     1       7.520  -0.953  -0.872  1.00  0.00           O  
HETATM   27  P1  UNL     1       9.181  -1.206  -1.179  1.00  0.00           P  
HETATM   28  O4  UNL     1       9.372  -1.994  -2.439  1.00  0.00           O  
HETATM   29  O5  UNL     1       9.800  -2.092   0.120  1.00  0.00           O1-
HETATM   30  O6  UNL     1       9.982   0.282  -1.212  1.00  0.00           O  
HETATM   31  C23 UNL     1      11.298   0.212  -0.827  1.00  0.00           C  
HETATM   32  C24 UNL     1      11.898   1.585  -0.892  1.00  0.00           C  
HETATM   33  N2  UNL     1      13.324   1.578  -0.489  1.00  0.00           N1+
HETATM   34  C25 UNL     1      13.689   1.759   0.752  1.00  0.00           C  
HETATM   35  C26 UNL     1      15.028   1.736   1.037  1.00  0.00           C  
HETATM   36  S1  UNL     1      15.714   1.451  -0.498  1.00  0.00           S  
HETATM   37  C27 UNL     1      14.271   1.380  -1.405  1.00  0.00           C  
HETATM   38  O7  UNL     1       5.281  -1.070   0.895  1.00  0.00           O  
HETATM   39  C28 UNL     1       4.966  -1.337   2.232  1.00  0.00           C  
HETATM   40  H1  UNL     1     -13.279   1.787   2.166  1.00  0.00           H  
HETATM   41  H2  UNL     1     -11.972   2.786   1.341  1.00  0.00           H  
HETATM   42  H3  UNL     1     -11.610   1.903   2.845  1.00  0.00           H  
HETATM   43  H4  UNL     1     -12.022   0.675   0.095  1.00  0.00           H  
HETATM   44  H5  UNL     1     -12.215  -0.229   1.607  1.00  0.00           H  
HETATM   45  H6  UNL     1      -9.772   1.597   1.086  1.00  0.00           H  
HETATM   46  H7  UNL     1     -10.056   0.495   2.439  1.00  0.00           H  
HETATM   47  H8  UNL     1      -8.491  -0.542   0.957  1.00  0.00           H  
HETATM   48  H9  UNL     1      -9.999  -1.469   1.059  1.00  0.00           H  
HETATM   49  H10 UNL     1     -10.857  -0.557  -1.037  1.00  0.00           H  
HETATM   50  H11 UNL     1      -9.401  -1.487  -1.256  1.00  0.00           H  
HETATM   51  H12 UNL     1      -9.940   1.531  -1.423  1.00  0.00           H  
HETATM   52  H13 UNL     1      -9.413   0.410  -2.661  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.793   2.053  -2.104  1.00  0.00           H  
HETATM   54  H15 UNL     1      -7.593   1.525  -0.427  1.00  0.00           H  
HETATM   55  H16 UNL     1      -6.641   0.081  -2.960  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.743   0.933  -1.709  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.272  -0.693   0.046  1.00  0.00           H  
HETATM   58  H19 UNL     1      -7.280  -1.658  -1.019  1.00  0.00           H  
HETATM   59  H20 UNL     1      -5.076  -2.602  -0.940  1.00  0.00           H  
HETATM   60  H21 UNL     1      -5.392  -1.971  -2.598  1.00  0.00           H  
HETATM   61  H22 UNL     1      -4.008   0.053  -2.085  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.121  -1.464  -1.825  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.517   0.232   0.333  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.778   0.268   0.029  1.00  0.00           H  
HETATM   65  H26 UNL     1      -4.413  -2.159   0.933  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.295  -1.129   1.930  1.00  0.00           H  
HETATM   67  H28 UNL     1      -2.202  -3.191   1.298  1.00  0.00           H  
HETATM   68  H29 UNL     1      -2.481  -2.897  -0.454  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.240  -2.364   0.203  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.097  -0.828  -0.310  1.00  0.00           H  
HETATM   71  H32 UNL     1      -1.463  -0.363   2.207  1.00  0.00           H  
HETATM   72  H33 UNL     1      -0.568  -1.918   2.506  1.00  0.00           H  
HETATM   73  H34 UNL     1       0.842   0.121   2.766  1.00  0.00           H  
HETATM   74  H35 UNL     1       1.487  -0.976   1.545  1.00  0.00           H  
HETATM   75  H36 UNL     1       0.434   0.440  -0.264  1.00  0.00           H  
HETATM   76  H37 UNL     1      -0.283   1.505   0.949  1.00  0.00           H  
HETATM   77  H38 UNL     1       1.832   2.599   0.969  1.00  0.00           H  
HETATM   78  H39 UNL     1       6.210   1.952  -0.185  1.00  0.00           H  
HETATM   79  H40 UNL     1       5.397   0.772  -1.230  1.00  0.00           H  
HETATM   80  H41 UNL     1       6.146   0.509   1.771  1.00  0.00           H  
HETATM   81  H42 UNL     1       7.987   0.704   0.229  1.00  0.00           H  
HETATM   82  H43 UNL     1       7.878  -0.906   1.115  1.00  0.00           H  
HETATM   83  H44 UNL     1      11.330  -0.196   0.223  1.00  0.00           H  
HETATM   84  H45 UNL     1      11.844  -0.520  -1.464  1.00  0.00           H  
HETATM   85  H46 UNL     1      11.846   1.944  -1.931  1.00  0.00           H  
HETATM   86  H47 UNL     1      11.311   2.242  -0.204  1.00  0.00           H  
HETATM   87  H48 UNL     1      12.974   1.931   1.593  1.00  0.00           H  
HETATM   88  H49 UNL     1      15.507   1.871   2.024  1.00  0.00           H  
HETATM   89  H50 UNL     1      14.120   1.212  -2.492  1.00  0.00           H  
HETATM   90  H51 UNL     1       4.379  -0.511   2.669  1.00  0.00           H  
HETATM   91  H52 UNL     1       5.862  -1.585   2.828  1.00  0.00           H  
HETATM   92  H53 UNL     1       4.337  -2.255   2.231  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20   77
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   78   79
CONECT   24   25   38   80
CONECT   25   26   81   82
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   30   31
CONECT   31   32   83   84
CONECT   32   33   85   86
CONECT   33   34   37   37
CONECT   34   35   35   87
CONECT   35   36   88
CONECT   36   37
CONECT   37   89
CONECT   38   39
CONECT   39   90   91   92
END

HMDB0250598
     RDKit          3D
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate
 92 92  0  0  0  0  0  0  0  0999 V2000
  -12.2174    1.8687    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7162    0.6420    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198    0.6094    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5371   -0.5338    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7178   -0.5438   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2218    0.6355   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8421    1.0923   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    0.2962   -1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4527   -0.9328   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -1.6729   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -0.8370   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.3885   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -1.5361    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -2.3999    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -1.6290    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.0515    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.3000    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    0.8628    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.5889    0.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    0.9431    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.2571   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.6221    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.1208   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.0664    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -0.2537    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197   -0.9528   -0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -1.2064   -1.1787 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3724   -1.9939   -2.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7996   -2.0923    0.1197 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.9818    0.2820   -1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    0.2116   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    1.5847   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240    1.5780   -0.4887 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.6893    1.7595    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0282    1.7356    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7142    1.4509   -0.4980 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2708    1.3797   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -1.0701    0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -1.3374    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2785    1.7867    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9718    2.7861    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    1.9033    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0224    0.6752    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2152   -0.2290    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    1.5968    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0564    0.4951    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4915   -0.5418    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9994   -1.4695    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8565   -0.5567   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4011   -1.4868   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9401    1.5305   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135    0.4097   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934    2.0531   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5927    1.5248   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411    0.0806   -2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.9333   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.6928    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2804   -1.6575   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -2.6023   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923   -1.9707   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.0529   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -1.4643   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    0.2322    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.2684    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -2.1592    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -1.1291    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -3.1913    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -2.8975   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -2.3636    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.8279   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.3634    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.9183    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.1210    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.9757    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.4403   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.5046    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    2.5988    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9524   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.7715   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    0.5085    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    0.7036    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783   -0.9065    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305   -0.1957    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8436   -0.5202   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8459    1.9436   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110    2.2419   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742    1.9315    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5072    1.8713    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204    1.2123   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -0.5109    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620   -1.5854    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -2.2550    2.2306 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
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 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 27 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 24 38  1  0
 38 39  1  0
 37 33  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
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 25 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
M  CHG  2  29  -1  33   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(N-N-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphoric acid	Generator
2-Methoxy-3-(octadecylcarbamoyloxy)propyl-2-(3-thiazolinium) ethyl phosphate	HMDB
3-MOTP	HMDB

Chemical Formula

C₂₈H₅₃N₂O₇PS

Average Molecular Weight

592.77

Monoisotopic Molecular Weight

592.331110227

IUPAC Name

3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphono}oxy)ethyl]-1,3-thiazol-3-ium

Traditional Name

3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphono}oxy)ethyl]-1,3-thiazol-3-ium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP([O-])(=O)OCC[N+]1=CSC=C1)OC

InChI Identifier

InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33)

InChI Key

NMHKTASGTFXJPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Not Available

Direct Parent

Glycerophospholipids

Alternative Parents

Substituents

Glycerophospholipid
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Azole
Thiazole
Carbamic acid ester
Carbonic acid derivative
Azacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.79	ALOGPS
logP	4.37	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.03 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	154.72 m³·mol⁻¹	ChemAxon
Polarizability	69.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	233.462	30932474
DeepCCS	[M-H]-	230.202	30932474
DeepCCS	[M-2H]-	265.217	30932474
DeepCCS	[M+Na]+	241.385	30932474
AllCCS	[M+H]+	248.1	32859911
AllCCS	[M+H-H2O]+	247.2	32859911
AllCCS	[M+NH4]+	248.9	32859911
AllCCS	[M+Na]+	249.2	32859911
AllCCS	[M-H]-	233.6	32859911
AllCCS	[M+Na-2H]-	237.1	32859911
AllCCS	[M+HCOO]-	241.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP([O-])(=O)OCC[N+]1=CSC=C1)OC	4578.9	Standard polar	33892256
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP([O-])(=O)OCC[N+]1=CSC=C1)OC	3855.8	Standard non polar	33892256
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP([O-])(=O)OCC[N+]1=CSC=C1)OC	4171.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC)[Si](C)(C)C	4217.0	Semi standard non polar	33892256
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC)[Si](C)(C)C	3936.3	Standard non polar	33892256
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC)[Si](C)(C)C	5253.8	Standard polar	33892256
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC)[Si](C)(C)C(C)(C)C	4458.5	Semi standard non polar	33892256
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC)[Si](C)(C)C(C)(C)C	4071.9	Standard non polar	33892256
3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC)[Si](C)(C)C(C)(C)C	5193.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

96853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107681

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 3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate (HMDB0250598)

MOL for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

3D MOL for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

3D SDF for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

3D-SDF for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

PDB for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

3D PDB for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

SMILES for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

INCHI for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

Structure for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

3D Structure for HMDB0250598 (3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized