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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:29:35 UTC

Update Date

2021-09-26 23:03:02 UTC

HMDB ID

HMDB0251185

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihexadecyl hydrogen phosphate

Description

dicetyl hydrogen phosphate, also known as dicetylphosphoric acid or bis(hexadecyl) phosphate, belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain. Based on a literature review very few articles have been published on dicetyl hydrogen phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihexadecyl hydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihexadecyl hydrogen 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

  Mrv1572004251602282D          

 37 36  0  0  0  0            999 V2000
   30.2881    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
M  END

HMDB0251185
     RDKit          3D
Dihexadecyl hydrogen phosphate
104103  0  0  0  0  0  0  0  0999 V2000
  -15.1787    0.7508    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9285   -0.5023    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9224   -0.2423   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5661    0.2265   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9850   -0.7961    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7450   -0.4582    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944   -0.0800    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    1.1923    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131    1.5020   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611    1.5423   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    0.2686    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.5264    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.1156   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    0.2541   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -1.0949   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.9759   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.2320    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.1498    0.7521 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9296   -3.3227    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -2.2186    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.7197    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -0.8740   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.4513   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.5434   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -0.3645   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -0.2280   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.1973   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.1134   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    0.2518   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    0.3345    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -0.5925   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018   -0.4914    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762    0.9116    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799    0.8934    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534    0.0407    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0956    0.3610    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4989    0.3397   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2314    0.7370    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9973    1.6340    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4770    0.7167    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8990   -0.7216   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6388   -1.3712    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2504    0.5406   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7075   -1.1521   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9350    0.1828   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5844    1.2282    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5295   -1.3571    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4181    2.4713   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    1.9536   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1957   -0.4095   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -0.4219    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5667   -1.4646    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -1.2287   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.6773   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7145   -1.0951   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -2.2453   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -1.3489    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -1.9163   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    0.6414   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9353   -1.6631    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7350   -0.3701   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2118   -1.1935    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -0.7975    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    1.3342    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1703    1.5818    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    1.9386    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    0.5180    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9345    0.1007    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728   -1.0477    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5109    1.3980    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0112   -0.2949    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2333    1.3848   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2524   -0.0621   -1.4701 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
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 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 37104  1  0
M  END

  Mrv1572004251602282D          

 37 36  0  0  0  0            999 V2000
   30.2881    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251185

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)

> <INCHI_KEY>
RNPXCFINMKSQPQ-UHFFFAOYSA-N

> <FORMULA>
C32H67O4P

> <MOLECULAR_WEIGHT>
546.858

> <EXACT_MASS>
546.477697635

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.12047302467211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(hexadecyloxy)phosphinic acid

> <ALOGPS_LOGP>
9.44

> <JCHEM_LOGP>
13.053263612

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9410069426010255

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
161.7877

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicetyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251185
     RDKit          3D
Dihexadecyl hydrogen phosphate
104103  0  0  0  0  0  0  0  0999 V2000
  -15.1787    0.7508    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9285   -0.5023    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9224   -0.2423   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5661    0.2265   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9850   -0.7961    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7450   -0.4582    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944   -0.0800    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    1.1923    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131    1.5020   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611    1.5423   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    0.2686    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.5264    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.1156   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9663   -0.9759   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9296   -3.3227    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8233   -0.7197    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -0.8740   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.4513   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.5434   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -0.3645   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -0.2280   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.1973   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.1134   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    0.2518   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    0.3345    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -0.5925   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018   -0.4914    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762    0.9116    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799    0.8934    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534    0.0407    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0956    0.3610    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1957   -0.4095   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8658   -1.2287   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.6773   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.2166   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.6874   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.6122   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.3860   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505   -1.4123   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.0863   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -0.3426   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    0.8128   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -1.0951   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1801   -1.9163   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37104  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0      56.538   9.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      55.204   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.870   9.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.537   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.203   9.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.869   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.536   9.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.202   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.868   9.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.535   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.201   9.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.867   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.534   9.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.200   8.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.866   9.542   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.533   8.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      33.095  10.106   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.635   7.438   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      35.199   9.542   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      32.532   8.002   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      33.865   8.772   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   35                                                       
CONECT   32   30   36                                                       
CONECT   33   37                                                            
CONECT   34   37                                                            
CONECT   35   31   37                                                       
CONECT   36   32   37                                                       
CONECT   37   33   34   35   36                                             
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0251185
HETATM    1  C1  UNL     1     -15.179   0.751   1.311  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.928  -0.502   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.922  -0.242  -0.564  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.566   0.226  -0.003  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.985  -0.796   0.896  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.745  -0.458   1.595  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.494  -0.080   0.907  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.410   1.192   0.176  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.213   1.502  -0.630  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.861   1.542  -0.084  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.279   0.269   0.376  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.879   0.526   0.927  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.994   1.116  -0.083  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.845   0.254  -1.292  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.306  -1.095  -0.939  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.966  -0.976  -0.288  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.429  -2.232   0.011  1.00  0.00           O  
HETATM   18  P1  UNL     1       0.057  -2.150   0.752  1.00  0.00           P  
HETATM   19  O2  UNL     1       0.930  -3.323   0.341  1.00  0.00           O  
HETATM   20  O3  UNL     1      -0.074  -2.219   2.445  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.823  -0.720   0.372  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.547  -0.874  -0.806  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.202   0.451  -1.080  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.002   0.543  -2.318  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.155  -0.364  -2.479  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.241  -0.228  -1.425  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.336  -1.197  -1.741  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.431  -1.113  -0.723  1.00  0.00           C  
HETATM   29  C24 UNL     1       8.020   0.252  -0.682  1.00  0.00           C  
HETATM   30  C25 UNL     1       9.162   0.335   0.319  1.00  0.00           C  
HETATM   31  C26 UNL     1      10.284  -0.593  -0.025  1.00  0.00           C  
HETATM   32  C27 UNL     1      11.402  -0.491   0.988  1.00  0.00           C  
HETATM   33  C28 UNL     1      11.976   0.912   1.080  1.00  0.00           C  
HETATM   34  C29 UNL     1      13.080   0.893   2.080  1.00  0.00           C  
HETATM   35  C30 UNL     1      14.253   0.041   1.798  1.00  0.00           C  
HETATM   36  C31 UNL     1      15.096   0.361   0.627  1.00  0.00           C  
HETATM   37  C32 UNL     1      14.499   0.340  -0.723  1.00  0.00           C  
HETATM   38  H1  UNL     1     -16.231   0.737   1.659  1.00  0.00           H  
HETATM   39  H2  UNL     1     -14.997   1.634   0.671  1.00  0.00           H  
HETATM   40  H3  UNL     1     -14.477   0.717   2.191  1.00  0.00           H  
HETATM   41  H4  UNL     1     -15.899  -0.722  -0.037  1.00  0.00           H  
HETATM   42  H5  UNL     1     -14.639  -1.371   1.099  1.00  0.00           H  
HETATM   43  H6  UNL     1     -14.250   0.541  -1.266  1.00  0.00           H  
HETATM   44  H7  UNL     1     -13.708  -1.152  -1.155  1.00  0.00           H  
HETATM   45  H8  UNL     1     -11.935   0.183  -0.959  1.00  0.00           H  
HETATM   46  H9  UNL     1     -12.584   1.228   0.396  1.00  0.00           H  
HETATM   47  H10 UNL     1     -11.857  -1.768   0.318  1.00  0.00           H  
HETATM   48  H11 UNL     1     -12.735  -1.097   1.707  1.00  0.00           H  
HETATM   49  H12 UNL     1     -10.530  -1.357   2.294  1.00  0.00           H  
HETATM   50  H13 UNL     1     -10.957   0.365   2.360  1.00  0.00           H  
HETATM   51  H14 UNL     1      -8.758   0.080   1.812  1.00  0.00           H  
HETATM   52  H15 UNL     1      -9.042  -0.943   0.401  1.00  0.00           H  
HETATM   53  H16 UNL     1     -10.343   1.408  -0.377  1.00  0.00           H  
HETATM   54  H17 UNL     1      -9.443   2.076   0.959  1.00  0.00           H  
HETATM   55  H18 UNL     1      -8.187   0.760  -1.516  1.00  0.00           H  
HETATM   56  H19 UNL     1      -8.418   2.471  -1.193  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.193   1.954  -0.898  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.845   2.255   0.790  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.826  -0.335   1.098  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.196  -0.409  -0.538  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.466  -0.422   1.319  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.938   1.200   1.817  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.997   1.308   0.417  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.321   2.147  -0.395  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.806   0.101  -1.833  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.170   0.776  -2.031  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.067  -1.583  -0.262  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.270  -1.783  -1.819  1.00  0.00           H  
HETATM   69  H32 UNL     1      -2.028  -0.371   0.642  1.00  0.00           H  
HETATM   70  H33 UNL     1      -1.289  -0.486  -1.007  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.567  -1.465   2.824  1.00  0.00           H  
HETATM   72  H35 UNL     1       0.866  -1.229  -1.591  1.00  0.00           H  
HETATM   73  H36 UNL     1       2.287  -1.677  -0.594  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.403   1.217  -1.107  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.818   0.687  -0.180  1.00  0.00           H  
HETATM   76  H39 UNL     1       3.321   1.612  -2.424  1.00  0.00           H  
HETATM   77  H40 UNL     1       2.344   0.386  -3.226  1.00  0.00           H  
HETATM   78  H41 UNL     1       3.850  -1.412  -2.579  1.00  0.00           H  
HETATM   79  H42 UNL     1       4.658  -0.086  -3.451  1.00  0.00           H  
HETATM   80  H43 UNL     1       4.817  -0.343  -0.425  1.00  0.00           H  
HETATM   81  H44 UNL     1       5.677   0.813  -1.474  1.00  0.00           H  
HETATM   82  H45 UNL     1       6.714  -1.095  -2.780  1.00  0.00           H  
HETATM   83  H46 UNL     1       5.916  -2.245  -1.637  1.00  0.00           H  
HETATM   84  H47 UNL     1       6.995  -1.349   0.275  1.00  0.00           H  
HETATM   85  H48 UNL     1       8.180  -1.916  -0.898  1.00  0.00           H  
HETATM   86  H49 UNL     1       8.337   0.641  -1.669  1.00  0.00           H  
HETATM   87  H50 UNL     1       7.255   0.982  -0.287  1.00  0.00           H  
HETATM   88  H51 UNL     1       9.518   1.382   0.298  1.00  0.00           H  
HETATM   89  H52 UNL     1       8.779   0.051   1.318  1.00  0.00           H  
HETATM   90  H53 UNL     1       9.935  -1.663   0.041  1.00  0.00           H  
HETATM   91  H54 UNL     1      10.735  -0.370  -1.021  1.00  0.00           H  
HETATM   92  H55 UNL     1      12.212  -1.194   0.759  1.00  0.00           H  
HETATM   93  H56 UNL     1      11.000  -0.797   1.985  1.00  0.00           H  
HETATM   94  H57 UNL     1      12.205   1.334   0.104  1.00  0.00           H  
HETATM   95  H58 UNL     1      11.170   1.582   1.528  1.00  0.00           H  
HETATM   96  H59 UNL     1      13.410   1.939   2.356  1.00  0.00           H  
HETATM   97  H60 UNL     1      12.613   0.518   3.044  1.00  0.00           H  
HETATM   98  H61 UNL     1      14.934   0.101   2.709  1.00  0.00           H  
HETATM   99  H62 UNL     1      13.973  -1.048   1.770  1.00  0.00           H  
HETATM  100  H63 UNL     1      15.511   1.398   0.793  1.00  0.00           H  
HETATM  101  H64 UNL     1      16.011  -0.295   0.606  1.00  0.00           H  
HETATM  102  H65 UNL     1      13.619  -0.297  -0.859  1.00  0.00           H  
HETATM  103  H66 UNL     1      14.233   1.385  -1.026  1.00  0.00           H  
HETATM  104  H67 UNL     1      15.252  -0.062  -1.470  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   71
CONECT   21   22
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37  102  103  104
END

HMDB0251185
     RDKit          3D
Dihexadecyl hydrogen phosphate
104103  0  0  0  0  0  0  0  0999 V2000
  -15.1787    0.7508    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9285   -0.5023    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9224   -0.2423   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5661    0.2265   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9850   -0.7961    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7450   -0.4582    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944   -0.0800    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4103    1.1923    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131    1.5020   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611    1.5423   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    0.2686    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.5264    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.1156   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    0.2541   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -1.0949   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.9759   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.2320    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.1498    0.7521 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9296   -3.3227    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -2.2186    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.7197    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -0.8740   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.4513   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.5434   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -0.3645   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -0.2280   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.1973   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.1134   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    0.2518   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    0.3345    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -0.5925   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018   -0.4914    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762    0.9116    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799    0.8934    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534    0.0407    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0956    0.3610    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4989    0.3397   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2314    0.7370    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9973    1.6340    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4770    0.7167    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6388   -1.3712    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8658   -1.2287   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.6773   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.2166   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.6874   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.6122   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.3860   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505   -1.4123   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.0863   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -0.3426   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    0.8128   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -1.0951   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -2.2453   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -1.3489    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -1.9163   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    0.6414   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    0.9821   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183    1.3824    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794    0.0507    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -1.6631    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7350   -0.3701   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2118   -1.1935    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -0.7975    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    1.3342    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1703    1.5818    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    1.9386    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    0.5180    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9345    0.1007    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728   -1.0477    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5109    1.3980    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0112   -0.2949    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6190   -0.2971   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2333    1.3848   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2524   -0.0621   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 37103  1  0
 37104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexadecanol hydrogen phosphate	ChEBI
Bis(hexadecyl) phosphate	ChEBI
DCP	ChEBI
Di-N-hexadecyl phosphate	ChEBI
Dicetyl phosphate	ChEBI
Dicetylphosphate	ChEBI
Dicetylphosphoric acid	ChEBI
Dihexadecyl hydrogen phosphate	ChEBI
Dihexadecyl phosphate	ChEBI
Dipalmityl hydrogen phosphate	ChEBI
Dipalmityl phosphate	ChEBI
Phosphoric acid dihexadecyl ester	ChEBI
1-Hexadecanol hydrogen phosphoric acid	Generator
Bis(hexadecyl) phosphoric acid	Generator
Di-N-hexadecyl phosphoric acid	Generator
Dicetyl phosphoric acid	Generator
Dihexadecyl hydrogen phosphoric acid	Generator
Dihexadecyl phosphoric acid	Generator
Dipalmityl hydrogen phosphoric acid	Generator
Dipalmityl phosphoric acid	Generator
Phosphate dihexadecyl ester	Generator
Dicetyl hydrogen phosphoric acid	Generator
Dicetylphosphate potassium salt	MeSH

Chemical Formula

C₃₂H₆₇O₄P

Average Molecular Weight

546.858

Monoisotopic Molecular Weight

546.477697635

IUPAC Name

bis(hexadecyloxy)phosphinic acid

Traditional Name

dicetyl phosphate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)

InChI Key

RNPXCFINMKSQPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dialkyl phosphate (CHEBI:60424 )

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	9.44	ALOGPS
logP	13.05	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	161.79 m³·mol⁻¹	ChemAxon
Polarizability	73.12 Å³	ChemAxon
Number of Rings	0	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]+	229.832	30932474
DeepCCS	[M-H]-	227.333	30932474
DeepCCS	[M-2H]-	261.216	30932474
DeepCCS	[M+Na]+	236.57	30932474
AllCCS	[M+H]+	256.9	32859911
AllCCS	[M+H-H2O]+	256.1	32859911
AllCCS	[M+NH4]+	257.5	32859911
AllCCS	[M+Na]+	257.7	32859911
AllCCS	[M-H]-	240.1	32859911
AllCCS	[M+Na-2H]-	243.3	32859911
AllCCS	[M+HCOO]-	246.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihexadecyl hydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	3563.3	Standard polar	33892256
Dihexadecyl hydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	3605.7	Standard non polar	33892256
Dihexadecyl hydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	3940.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihexadecyl hydrogen phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3817.8	Semi standard non polar	33892256
Dihexadecyl hydrogen phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3615.2	Standard non polar	33892256
Dihexadecyl hydrogen phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O[Si](C)(C)C	4126.4	Standard polar	33892256
Dihexadecyl hydrogen phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4210.9	Semi standard non polar	33892256
Dihexadecyl hydrogen phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3723.8	Standard non polar	33892256
Dihexadecyl hydrogen phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4161.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 10V, Positive-QTOF	splash10-004j-0191070000-2dae3374f6acd605b99d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 20V, Positive-QTOF	splash10-004i-1290000000-6362f75e37a5b11c5a94	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 40V, Positive-QTOF	splash10-004i-5690000000-1378a8e01f6daee04523	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 10V, Negative-QTOF	splash10-0002-0004090000-cde5b1dc6ed70c524367	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 20V, Negative-QTOF	splash10-00b9-9016010000-45852eb4a73d99373c29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-e669aacb0a9b8a95c848	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 10V, Positive-QTOF	splash10-0002-4000090000-fc4b3a80a87b49215bbd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 20V, Positive-QTOF	splash10-0595-9112130000-717ec2d00f39d513ccea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 40V, Positive-QTOF	splash10-0abc-9211000000-4a2c9053f70b91a43dcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 10V, Negative-QTOF	splash10-0002-0000090000-7b293137ab0eba852cf7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 20V, Negative-QTOF	splash10-0002-0001090000-bd6eee4ab9a7a2a799ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexadecyl hydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-3f4b771af900e0e70215	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67691

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

60424

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1238351

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 Dihexadecyl hydrogen phosphate (HMDB0251185)

MOL for HMDB0251185 (Dihexadecyl hydrogen phosphate)

3D MOL for HMDB0251185 (Dihexadecyl hydrogen phosphate)

3D SDF for HMDB0251185 (Dihexadecyl hydrogen phosphate)

3D-SDF for HMDB0251185 (Dihexadecyl hydrogen phosphate)

PDB for HMDB0251185 (Dihexadecyl hydrogen phosphate)

3D PDB for HMDB0251185 (Dihexadecyl hydrogen phosphate)

SMILES for HMDB0251185 (Dihexadecyl hydrogen phosphate)

INCHI for HMDB0251185 (Dihexadecyl hydrogen phosphate)

Structure for HMDB0251185 (Dihexadecyl hydrogen phosphate)

3D Structure for HMDB0251185 (Dihexadecyl hydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra