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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:10 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031130

Secondary Accession Numbers

HMDB31130

Metabolite Identification

Common Name

9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester

Description

9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages. Based on a literature review a significant number of articles have been published on 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester.

Structure

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


  Mrv0541 05061305442D          

 46 45  0  0  0  0            999 V2000
   31.6361   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0296    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.0638    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 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  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 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  2  0  0  0  0
 43 33  1  0  0  0  0
 43 36  1  0  0  0  0
 44 34  1  0  0  0  0
 45 35  1  0  0  0  0
 45 37  1  0  0  0  0
 46 40  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  2  0  0  0  0
 46 44  1  0  0  0  0
M  END

HMDB0031130
     RDKit          3D
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester
117116  0  0  0  0  0  0  0  0999 V2000
  -14.3421    0.5237   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0233    1.1304   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2372    0.1519   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8792   -1.1156   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1184   -1.1274   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701   -0.5294   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513    0.9394   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599    1.4834   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6695    1.4359    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2466    1.0317    2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4885    1.0403    3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847   -0.3716    4.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272   -1.2876    3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.8632    2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -1.7659    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -1.2798    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    0.1240    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    0.5484    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.6760    0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.2737    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.0949    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    0.3982    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.8238   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.5148   -2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -1.8385   -3.1154 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2125   -1.6369   -4.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -2.0336   -3.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -3.2237   -2.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    0.8009    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    1.9973   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    2.6890   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    2.4504   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    3.6170   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    4.1076   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    3.0848   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    2.4396   -2.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    1.4475   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    0.3337   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -0.5969   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -1.7232   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553   -1.2821    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482   -0.4502    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465   -1.1615    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277   -2.4142    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0798   -3.0787    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883   -2.1450    1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6417   -0.3369   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1680    1.2785   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2973    0.2188    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4727    1.5882   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2869    1.9873   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0354   -0.1741   -2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5081    0.6426   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2727   -1.7224   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8121   -1.7784   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7363   -0.7963    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9653   -2.2408    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -1.0226   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2969   -0.8845    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2720    1.4956    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9861    1.2309   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2600    2.5614   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    0.9749   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.7780    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2661    0.7127    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    1.6831    4.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5070    1.5038    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191   -0.7158    4.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242   -0.3870    5.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3692   -1.2855    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -2.3169    3.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.9163    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    0.1585    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -2.7978    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -1.6783    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.9637    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -1.3669    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.1988    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    0.8707    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.9932    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.7222    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.1839   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -1.5904   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -1.1652   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.5057   -3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -3.4210   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    2.7681    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    1.5804   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    4.4467   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    3.3629   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    4.5393   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    4.9702   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    2.3169   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    3.6152   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884    1.9863   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    3.2481   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503    1.0213   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355    1.9894   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -0.2192   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    0.7420   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -1.0258   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -0.0192   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -2.3895   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   -2.3340   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   -0.7407    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870   -2.1994    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553   -0.2461    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752    0.5433    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493   -0.4846    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902   -1.3634   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9708   -3.1635    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -2.1602    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -3.3462    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493   -4.0366    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9067   -1.3813    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5684   -1.5678    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290   -2.7330    1.9495 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
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M  END


  Mrv0541 05061305442D          

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M  END
> <DATABASE_ID>
HMDB0031130

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17+

> <INCHI_KEY>
ZSXHMDPHNCOWSV-ISLYRVAYSA-N

> <FORMULA>
C37H71O8P

> <MOLECULAR_WEIGHT>
674.9286

> <EXACT_MASS>
674.48865576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56784358448604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
12.406743423999998

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
188.89040000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031130
     RDKit          3D
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester
117116  0  0  0  0  0  0  0  0999 V2000
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    3.8030    4.4467   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    3.3629   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    4.5393   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    4.9702   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    2.3169   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    3.6152   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884    1.9863   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    3.2481   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503    1.0213   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355    1.9894   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -0.2192   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    0.7420   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -1.0258   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -0.0192   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -2.3895   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   -2.3340   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   -0.7407    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870   -2.1994    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553   -0.2461    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752    0.5433    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493   -0.4846    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902   -1.3634   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9708   -3.1635    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -2.1602    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -3.3462    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493   -4.0366    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9067   -1.3813    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5684   -1.5678    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290   -2.7330    1.9495 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
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  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
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 11 66  1  0
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 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
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 43110  1  0
 44111  1  0
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 46116  1  0
 46117  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      59.054  -2.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.376   8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      59.054  -0.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      57.720   0.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.044   8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      57.720   1.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.377   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      56.387   2.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.711   8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      56.387   3.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.045   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.053   4.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.378   8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      55.053   6.256   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.712   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.719   7.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.719   8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.046   8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.386   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.052   8.566   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.379   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.718   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.713   8.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.385   8.566   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.047   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.051   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.381   8.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.717   8.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.714   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.384   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.048   8.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.383   8.566   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.049  10.876   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.049   9.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.050   8.566   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.382   9.336   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      43.050   7.026   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      36.382  10.876   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      39.255  13.186   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      36.175  13.186   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      37.715  14.726   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      41.716   9.336   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      37.715  11.646   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      37.715   8.566   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      37.715  13.186   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   19                                                       
CONECT   17   15   18                                                       
CONECT   18   17   20                                                       
CONECT   19   16   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   19   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   36                                                       
CONECT   32   30   37                                                       
CONECT   33   35   43                                                       
CONECT   34   35   44                                                       
CONECT   35   33   34   45                                                  
CONECT   36   31   38   43                                                  
CONECT   37   32   39   45                                                  
CONECT   38   36                                                            
CONECT   39   37                                                            
CONECT   40   46                                                            
CONECT   41   46                                                            
CONECT   42   46                                                            
CONECT   43   33   36                                                       
CONECT   44   34   46                                                       
CONECT   45   35   37                                                       
CONECT   46   40   41   42   44                                             
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0031130
HETATM    1  C1  UNL     1     -14.342   0.524  -0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.023   1.130  -1.285  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.237   0.152  -2.116  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.879  -1.116  -1.454  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.118  -1.127  -0.201  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.770  -0.529  -0.102  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.651   0.939  -0.318  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.260   1.483  -0.156  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.670   1.436   1.174  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.247   1.032   2.290  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.489   1.040   3.590  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.485  -0.372   4.099  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.827  -1.288   3.114  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.394  -0.863   2.915  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.679  -1.766   1.923  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.254  -1.280   1.786  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.169   0.124   1.282  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.729   0.548   1.186  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.506   1.676   0.745  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.693  -0.274   1.575  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.654   0.095   1.509  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.087   0.398   0.113  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.980  -0.824  -0.786  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.408  -0.515  -2.085  1.00  0.00           O  
HETATM   25  P1  UNL     1       1.293  -1.839  -3.115  1.00  0.00           P  
HETATM   26  O4  UNL     1       2.213  -1.637  -4.313  1.00  0.00           O  
HETATM   27  O5  UNL     1      -0.295  -2.034  -3.674  1.00  0.00           O  
HETATM   28  O6  UNL     1       1.787  -3.224  -2.307  1.00  0.00           O  
HETATM   29  O7  UNL     1       2.455   0.801   0.143  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.822   1.997  -0.468  1.00  0.00           C  
HETATM   31  O8  UNL     1       1.940   2.689  -1.057  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.233   2.450  -0.422  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.468   3.617  -1.357  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.876   4.108  -1.233  1.00  0.00           C  
HETATM   35  C26 UNL     1       6.930   3.085  -1.473  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.932   2.440  -2.807  1.00  0.00           C  
HETATM   37  C28 UNL     1       8.067   1.448  -2.890  1.00  0.00           C  
HETATM   38  C29 UNL     1       7.996   0.334  -1.886  1.00  0.00           C  
HETATM   39  C30 UNL     1       9.175  -0.597  -2.032  1.00  0.00           C  
HETATM   40  C31 UNL     1       9.161  -1.723  -1.051  1.00  0.00           C  
HETATM   41  C32 UNL     1       9.155  -1.282   0.387  1.00  0.00           C  
HETATM   42  C33 UNL     1      10.348  -0.450   0.763  1.00  0.00           C  
HETATM   43  C34 UNL     1      11.647  -1.162   0.573  1.00  0.00           C  
HETATM   44  C35 UNL     1      11.728  -2.414   1.424  1.00  0.00           C  
HETATM   45  C36 UNL     1      13.080  -3.079   1.166  1.00  0.00           C  
HETATM   46  C37 UNL     1      14.188  -2.145   1.527  1.00  0.00           C  
HETATM   47  H1  UNL     1     -14.642  -0.337  -1.473  1.00  0.00           H  
HETATM   48  H2  UNL     1     -15.168   1.279  -0.924  1.00  0.00           H  
HETATM   49  H3  UNL     1     -14.297   0.219   0.211  1.00  0.00           H  
HETATM   50  H4  UNL     1     -12.473   1.588  -0.466  1.00  0.00           H  
HETATM   51  H5  UNL     1     -13.287   1.987  -1.974  1.00  0.00           H  
HETATM   52  H6  UNL     1     -13.035  -0.174  -2.915  1.00  0.00           H  
HETATM   53  H7  UNL     1     -11.508   0.643  -2.749  1.00  0.00           H  
HETATM   54  H8  UNL     1     -11.273  -1.722  -2.214  1.00  0.00           H  
HETATM   55  H9  UNL     1     -12.812  -1.778  -1.363  1.00  0.00           H  
HETATM   56  H10 UNL     1     -11.736  -0.796   0.690  1.00  0.00           H  
HETATM   57  H11 UNL     1     -10.965  -2.241   0.056  1.00  0.00           H  
HETATM   58  H12 UNL     1      -9.120  -1.023  -0.914  1.00  0.00           H  
HETATM   59  H13 UNL     1      -9.297  -0.885   0.817  1.00  0.00           H  
HETATM   60  H14 UNL     1     -10.272   1.496   0.445  1.00  0.00           H  
HETATM   61  H15 UNL     1      -9.986   1.231  -1.316  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.260   2.561  -0.501  1.00  0.00           H  
HETATM   63  H17 UNL     1      -7.626   0.975  -0.934  1.00  0.00           H  
HETATM   64  H18 UNL     1      -6.617   1.778   1.311  1.00  0.00           H  
HETATM   65  H19 UNL     1      -9.266   0.713   2.343  1.00  0.00           H  
HETATM   66  H20 UNL     1      -8.081   1.683   4.304  1.00  0.00           H  
HETATM   67  H21 UNL     1      -6.507   1.504   3.498  1.00  0.00           H  
HETATM   68  H22 UNL     1      -8.519  -0.716   4.350  1.00  0.00           H  
HETATM   69  H23 UNL     1      -6.924  -0.387   5.062  1.00  0.00           H  
HETATM   70  H24 UNL     1      -7.369  -1.286   2.142  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.820  -2.317   3.538  1.00  0.00           H  
HETATM   72  H26 UNL     1      -4.871  -0.916   3.895  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.417   0.158   2.503  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.658  -2.798   2.299  1.00  0.00           H  
HETATM   75  H29 UNL     1      -5.219  -1.678   0.964  1.00  0.00           H  
HETATM   76  H30 UNL     1      -2.734  -1.964   1.096  1.00  0.00           H  
HETATM   77  H31 UNL     1      -2.760  -1.367   2.782  1.00  0.00           H  
HETATM   78  H32 UNL     1      -3.605   0.199   0.272  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.640   0.871   1.964  1.00  0.00           H  
HETATM   80  H34 UNL     1       0.782   0.993   2.151  1.00  0.00           H  
HETATM   81  H35 UNL     1       1.267  -0.722   1.951  1.00  0.00           H  
HETATM   82  H36 UNL     1       0.476   1.184  -0.364  1.00  0.00           H  
HETATM   83  H37 UNL     1       1.687  -1.590  -0.410  1.00  0.00           H  
HETATM   84  H38 UNL     1      -0.058  -1.165  -0.840  1.00  0.00           H  
HETATM   85  H39 UNL     1      -0.951  -1.506  -3.150  1.00  0.00           H  
HETATM   86  H40 UNL     1       2.751  -3.421  -2.473  1.00  0.00           H  
HETATM   87  H41 UNL     1       4.472   2.768   0.607  1.00  0.00           H  
HETATM   88  H42 UNL     1       4.864   1.580  -0.710  1.00  0.00           H  
HETATM   89  H43 UNL     1       3.803   4.447  -1.021  1.00  0.00           H  
HETATM   90  H44 UNL     1       4.187   3.363  -2.402  1.00  0.00           H  
HETATM   91  H45 UNL     1       5.998   4.539  -0.213  1.00  0.00           H  
HETATM   92  H46 UNL     1       5.988   4.970  -1.932  1.00  0.00           H  
HETATM   93  H47 UNL     1       6.886   2.317  -0.665  1.00  0.00           H  
HETATM   94  H48 UNL     1       7.921   3.615  -1.369  1.00  0.00           H  
HETATM   95  H49 UNL     1       5.988   1.986  -3.129  1.00  0.00           H  
HETATM   96  H50 UNL     1       7.147   3.248  -3.565  1.00  0.00           H  
HETATM   97  H51 UNL     1       8.150   1.021  -3.928  1.00  0.00           H  
HETATM   98  H52 UNL     1       9.036   1.989  -2.720  1.00  0.00           H  
HETATM   99  H53 UNL     1       7.041  -0.219  -2.109  1.00  0.00           H  
HETATM  100  H54 UNL     1       7.904   0.742  -0.885  1.00  0.00           H  
HETATM  101  H55 UNL     1       9.143  -1.026  -3.048  1.00  0.00           H  
HETATM  102  H56 UNL     1      10.115  -0.019  -1.953  1.00  0.00           H  
HETATM  103  H57 UNL     1       8.293  -2.390  -1.204  1.00  0.00           H  
HETATM  104  H58 UNL     1      10.074  -2.334  -1.199  1.00  0.00           H  
HETATM  105  H59 UNL     1       8.238  -0.741   0.666  1.00  0.00           H  
HETATM  106  H60 UNL     1       9.187  -2.199   1.006  1.00  0.00           H  
HETATM  107  H61 UNL     1      10.255  -0.246   1.861  1.00  0.00           H  
HETATM  108  H62 UNL     1      10.375   0.543   0.274  1.00  0.00           H  
HETATM  109  H63 UNL     1      12.449  -0.485   0.957  1.00  0.00           H  
HETATM  110  H64 UNL     1      11.890  -1.363  -0.488  1.00  0.00           H  
HETATM  111  H65 UNL     1      10.971  -3.164   1.198  1.00  0.00           H  
HETATM  112  H66 UNL     1      11.678  -2.160   2.495  1.00  0.00           H  
HETATM  113  H67 UNL     1      13.200  -3.346   0.099  1.00  0.00           H  
HETATM  114  H68 UNL     1      13.149  -4.037   1.742  1.00  0.00           H  
HETATM  115  H69 UNL     1      13.907  -1.381   2.280  1.00  0.00           H  
HETATM  116  H70 UNL     1      14.568  -1.568   0.655  1.00  0.00           H  
HETATM  117  H71 UNL     1      15.029  -2.733   1.949  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   80   81
CONECT   22   23   29   82
CONECT   23   24   83   84
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   85
CONECT   28   86
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   87   88
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   38   97   98
CONECT   38   39   99  100
CONECT   39   40  101  102
CONECT   40   41  103  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45   46  113  114
CONECT   46  115  116  117
END

HMDB0031130
     RDKit          3D
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester
117116  0  0  0  0  0  0  0  0999 V2000
  -14.3421    0.5237   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0233    1.1304   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2372    0.1519   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8792   -1.1156   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1184   -1.1274   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701   -0.5294   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513    0.9394   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599    1.4834   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6695    1.4359    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2466    1.0317    2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4885    1.0403    3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847   -0.3716    4.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272   -1.2876    3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.8632    2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -1.7659    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -1.2798    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    0.1240    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    0.5484    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.6760    0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.2737    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.0949    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    0.3982    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.8238   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.5148   -2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -1.8385   -3.1154 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2125   -1.6369   -4.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -2.0336   -3.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -3.2237   -2.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    0.8009    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    1.9973   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    2.6890   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    2.4504   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    3.6170   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    4.1076   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    3.0848   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    2.4396   -2.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    1.4475   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    0.3337   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -0.5969   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -1.7232   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553   -1.2821    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482   -0.4502    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465   -1.1615    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277   -2.4142    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0798   -3.0787    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883   -2.1450    1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6417   -0.3369   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1680    1.2785   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2973    0.2188    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4727    1.5882   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2869    1.9873   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0354   -0.1741   -2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5081    0.6426   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2727   -1.7224   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8121   -1.7784   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7363   -0.7963    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9653   -2.2408    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -1.0226   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2969   -0.8845    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2720    1.4956    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9861    1.2309   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2600    2.5614   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    0.9749   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.7780    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2661    0.7127    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    1.6831    4.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5070    1.5038    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191   -0.7158    4.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242   -0.3870    5.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3692   -1.2855    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -2.3169    3.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.9163    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    0.1585    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -2.7978    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -1.6783    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.9637    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -1.3669    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.1988    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    0.8707    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.9932    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.7222    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.1839   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -1.5904   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -1.1652   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.5057   -3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -3.4210   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    2.7681    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    1.5804   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    4.4467   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    3.3629   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    4.5393   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    4.9702   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    2.3169   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    3.6152   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884    1.9863   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    3.2481   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503    1.0213   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355    1.9894   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -0.2192   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    0.7420   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -1.0258   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -0.0192   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -2.3895   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   -2.3340   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   -0.7407    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870   -2.1994    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553   -0.2461    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752    0.5433    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493   -0.4846    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902   -1.3634   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9708   -3.1635    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -2.1602    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -3.3462    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493   -4.0366    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9067   -1.3813    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5684   -1.5678    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290   -2.7330    1.9495 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 27 85  1  0
 28 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 46117  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Octadecenoate 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester	Generator
[2-(Hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphonate	Generator

Chemical Formula

C₃₇H₇₁O₈P

Average Molecular Weight

674.9286

Monoisotopic Molecular Weight

674.48865576

IUPAC Name

[2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphonic acid

Traditional Name

2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxyphosphonic acid

CAS Registry Number

10015-87-9

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(O)(O)=O

InChI Identifier

InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17+

InChI Key

ZSXHMDPHNCOWSV-ISLYRVAYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1,2-diacylglycerol-3-phosphates

Alternative Parents

Substituents

1,2-diacylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0031130)

Disposition

Biological location

Cell membrane (HMDB: HMDB0031130)
Intracellular membrane (HMDB: HMDB0031130)

Biofluid or Excreta

Blood (HMDB: HMDB0031130)

Cellular substructure

Extracellular (HMDB: HMDB0031130)
Membrane (HMDB: HMDB0031130)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031130)

Source

Endogenous

Endogenous (HMDB: HMDB0031130)

Animal

Animal (HMDB: HMDB0031130)

Exogenous

Food

Food (HMDB: HMDB0031130)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031130)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031130)

Cellular process

Cell signaling (HMDB: HMDB0031130)

Biochemical pathway

Glycerophospholipid metabolism (HMDB: HMDB0031130)

Role

Biological role

Energy source (HMDB: HMDB0031130)

Industrial application

Food and nutrition

Food additive

Nutritional supplement

Nutritional supplement (HMDB: HMDB0031130)

Food additive (HMDB: HMDB0031130)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031130)

Emulsifier (HMDB: HMDB0031130)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.7e-05 g/L	ALOGPS
logP	8.91	ALOGPS
logP	12.41	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	188.89 m³·mol⁻¹	ChemAxon
Polarizability	82.57 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
DarkChem	[M+H]+	270.688	31661259
DarkChem	[M-H]-	259.171	31661259
DeepCCS	[M+H]+	260.993	30932474
DeepCCS	[M-H]-	258.635	30932474
DeepCCS	[M-2H]-	291.739	30932474
DeepCCS	[M+Na]+	267.086	30932474
AllCCS	[M+H]+	273.1	32859911
AllCCS	[M+H-H2O]+	272.8	32859911
AllCCS	[M+NH4]+	273.3	32859911
AllCCS	[M+Na]+	273.4	32859911
AllCCS	[M-H]-	259.7	32859911
AllCCS	[M+Na-2H]-	265.1	32859911
AllCCS	[M+HCOO]-	271.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(O)(O)=O	4358.0	Standard polar	33892256
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(O)(O)=O	4051.8	Standard non polar	33892256
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(O)(O)=O	4754.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester,1TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4719.8	Semi standard non polar	33892256
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester,1TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4190.3	Standard non polar	33892256
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester,2TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4666.7	Semi standard non polar	33892256
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester,2TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4198.8	Standard non polar	33892256
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester,1TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4992.1	Semi standard non polar	33892256
9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester,1TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4304.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-9262442000-c7fd05e9b75aff2d06cc	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 10V, Positive-QTOF	splash10-0170-0192314000-53889a19fa5c80bcddbe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 20V, Positive-QTOF	splash10-014s-1292111000-87340f4aa49488a56587	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 40V, Positive-QTOF	splash10-0079-0293031000-8d6e8d703528bf797f08	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 10V, Negative-QTOF	splash10-071i-3090202000-f46d8ccf7e265ab8e52d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 20V, Negative-QTOF	splash10-004i-9060000000-4eae1dfa74ae41e9b1a0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 40V, Negative-QTOF	splash10-004i-9010000000-fe3650d17fb1dcdfea94	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 10V, Negative-QTOF	splash10-00di-0000009000-3235748ae8b8289ada88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 20V, Negative-QTOF	splash10-06l3-1194906000-aa2b7a5816fa2d72d1b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 40V, Negative-QTOF	splash10-053r-0090200000-0d743cb3cacb86bef880	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 10V, Positive-QTOF	splash10-0a6r-0000009000-66f4613996404f72ecaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 20V, Positive-QTOF	splash10-004i-0000059000-de4f4fa418ad3835fa41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 40V, Positive-QTOF	splash10-00ou-0006693000-8de33d468e2501791cb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 10V, Positive-QTOF	splash10-0002-0000009000-7a8dcb57e8915dfdc01e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 20V, Positive-QTOF	splash10-0002-0000099000-fb2766a2242558fc72ac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester 40V, Positive-QTOF	splash10-00ke-0000923000-a64a8c3524dd25265076	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003141

KNApSAcK ID

Not Available

Chemspider ID

35013321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25268386

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

Moritz A, De Graan PN, Gispen WH, Wirtz KW: Phosphatidic acid is a specific activator of phosphatidylinositol-4-phosphate kinase. J Biol Chem. 1992 Apr 15;267(11):7207-10. [PubMed:1313792 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Moolenaar WH, Kruijer W, Tilly BC, Verlaan I, Bierman AJ, de Laat SW: Growth factor-like action of phosphatidic acid. Nature. 1986 Sep 11-17;323(6084):171-3. [PubMed:3748188 ]
Yang CY, Frohman MA: Mitochondria: signaling with phosphatidic acid. Int J Biochem Cell Biol. 2012 Aug;44(8):1346-50. doi: 10.1016/j.biocel.2012.05.006. Epub 2012 May 15. [PubMed:22609101 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester (HMDB0031130)

MOL for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

3D MOL for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

3D SDF for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

3D-SDF for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

PDB for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

3D PDB for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

SMILES for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

INCHI for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

Structure for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

3D Structure for HMDB0031130 (9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra