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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:08:01 UTC

Update Date

2021-09-26 23:17:04 UTC

HMDB ID

HMDB0259506

Secondary Accession Numbers

None

Metabolite Identification

Common Name

18-(p-Iodophenyl)octadecyl phosphocholine

Description

18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Based on a literature review very few articles have been published on 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 18-(p-iodophenyl)octadecyl phosphocholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 18-(p-Iodophenyl)octadecyl phosphocholine 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


  Mrv1652309122100082D          

 36 36  0  0  0  0            999 V2000
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0164  -12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414  -10.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993  -12.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743  -10.8355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END

HMDB0259506
     RDKit          3D
18-(p-Iodophenyl)octadecyl phosphocholine
 89 89  0  0  0  0  0  0  0  0999 V2000
   11.5538    0.9545    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    0.8552    0.2945 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.7422    1.7658    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    1.3141   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.5193    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -0.7638   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -0.0959   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -0.3721   -1.7004 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4186    0.9608   -2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   -1.2401   -3.0152 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.8032   -1.2864   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -0.7750    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -1.4792    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.3290    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    0.1154    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.2709   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.3915    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.1460   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.7592    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.2103    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.7931    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.5138    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    0.9532    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    1.4118    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665    1.1987   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -0.2104   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7715   -0.2259   -2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0360    0.3761   -3.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3373   -0.1130   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7060   -0.1372   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -1.2755   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9764   -1.2791    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4408   -0.1386    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0030   -0.0930    3.5344 I   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5437    1.0114    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    0.9848   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2171    1.8377    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    0.0455    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    1.0644    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4093    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    2.7201    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    1.9892   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661    0.9178   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    1.0105   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7895    2.4221   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1702   -0.8933    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -1.0803   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475   -0.5503   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -1.8498   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.3039    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.9004    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.9707    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.5538    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -1.9260    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.7705   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.6446   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.5851    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.3615   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.2134   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -1.4701    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.1123    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.5120   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    0.9522   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.4743   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.8687    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5108    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.8773    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.8873    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.3087    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -1.0938    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -0.9772    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    1.3669    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    1.4165    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    2.5538    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336    0.9996    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093    1.7579   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    1.7154   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -0.5109   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.9273   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -1.3029   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    0.3007   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9347    1.5048   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    0.2784   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1980    0.3614   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4192   -1.1971   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2583   -2.2191   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9068   -2.1694    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9108    1.9517    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2653    1.8955   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 35 88  1  0
 36 89  1  0
M  CHG  2   2   1  10  -1
M  END


  Mrv1652309122100082D          

 36 36  0  0  0  0            999 V2000
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0164  -12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414  -10.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993  -12.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743  -10.8355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
HMDB0259506

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CCOP([O-])(=O)OCCCCCCCCCCCCCCCCCCC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3

> <INCHI_KEY>
ZOAIEFWMQLYMTF-UHFFFAOYSA-N

> <FORMULA>
C29H53INO4P

> <MOLECULAR_WEIGHT>
637.624

> <EXACT_MASS>
637.27569

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9042445213911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.64730296919492

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8803148742183158

> <JCHEM_POLAR_SURFACE_AREA>
58.59

> <JCHEM_REFRACTIVITY>
172.7736

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(4-iodophenyl)octadecyl 2-(trimethylammonio)ethyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259506
     RDKit          3D
18-(p-Iodophenyl)octadecyl phosphocholine
 89 89  0  0  0  0  0  0  0  0999 V2000
   11.5538    0.9545    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    0.8552    0.2945 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.7422    1.7658    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    1.3141   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.5193    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -0.7638   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -0.0959   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -0.3721   -1.7004 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4186    0.9608   -2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   -1.2401   -3.0152 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.8032   -1.2864   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -0.7750    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -1.4792    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.3290    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    0.1154    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.2709   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.3915    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.1460   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.7592    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.2103    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.7931    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.5138    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    0.9532    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    1.4118    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665    1.1987   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -0.2104   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7715   -0.2259   -2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0360    0.3761   -3.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3373   -0.1130   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7060   -0.1372   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -1.2755   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9764   -1.2791    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4408   -0.1386    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0030   -0.0930    3.5344 I   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5437    1.0114    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    0.9848   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2171    1.8377    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    0.0455    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    1.0644    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4093    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    2.7201    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    1.9892   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661    0.9178   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    1.0105   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7895    2.4221   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1702   -0.8933    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -1.0803   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475   -0.5503   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -1.8498   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.3039    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.9004    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.9707    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.5538    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -1.9260    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.7705   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.6446   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.5851    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.3615   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.2134   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -1.4701    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.1123    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.5120   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    0.9522   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.4743   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.8687    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5108    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.8773    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.8873    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.3087    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -1.0938    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -0.9772    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    1.3669    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    1.4165    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    2.5538    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336    0.9996    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093    1.7579   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    1.7154   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -0.5109   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.9273   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -1.3029   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    0.3007   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9347    1.5048   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    0.2784   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1980    0.3614   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4192   -1.1971   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2583   -2.2191   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9068   -2.1694    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9108    1.9517    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2653    1.8955   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 35 88  1  0
 36 89  1  0
M  CHG  2   2   1  10  -1
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667 -21.560   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.897 -22.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437 -20.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668 -22.330   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       8.002 -21.560   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       8.772 -22.894   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.232 -20.226   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   36  I   UNK     0      38.677 -23.870   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0259506
HETATM    1  C1  UNL     1      11.554   0.954   1.584  1.00  0.00           C  
HETATM    2  N1  UNL     1      10.853   0.855   0.295  1.00  0.00           N1+
HETATM    3  C2  UNL     1       9.742   1.766   0.368  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.787   1.314  -0.706  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.480  -0.519   0.137  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.408  -0.764  -0.877  1.00  0.00           C  
HETATM    7  O1  UNL     1       8.220  -0.096  -0.565  1.00  0.00           O  
HETATM    8  P1  UNL     1       7.022  -0.372  -1.700  1.00  0.00           P  
HETATM    9  O2  UNL     1       6.419   0.961  -2.144  1.00  0.00           O  
HETATM   10  O3  UNL     1       7.585  -1.240  -3.015  1.00  0.00           O1-
HETATM   11  O4  UNL     1       5.803  -1.286  -0.922  1.00  0.00           O  
HETATM   12  C6  UNL     1       5.712  -0.775   0.371  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.672  -1.479   1.204  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.324  -1.329   0.538  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.913   0.115   0.396  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.573   0.271  -0.262  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.454  -0.392   0.488  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.817  -0.146  -0.279  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.039  -0.759   0.347  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.267  -0.210   1.725  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.476  -0.793   2.376  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.744  -0.514   1.545  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.943   0.953   1.416  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.129   1.412   0.704  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.366   1.199  -0.734  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.398  -0.210  -1.192  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.772  -0.226  -2.658  1.00  0.00           C  
HETATM   28  C22 UNL     1      -8.036   0.376  -3.066  1.00  0.00           C  
HETATM   29  C23 UNL     1      -9.337  -0.113  -2.611  1.00  0.00           C  
HETATM   30  C24 UNL     1      -9.706  -0.137  -1.221  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.612  -1.276  -0.459  1.00  0.00           C  
HETATM   32  C26 UNL     1      -9.976  -1.279   0.892  1.00  0.00           C  
HETATM   33  C27 UNL     1     -10.441  -0.139   1.498  1.00  0.00           C  
HETATM   34  I1  UNL     1     -11.003  -0.093   3.534  1.00  0.00           I  
HETATM   35  C28 UNL     1     -10.544   1.011   0.758  1.00  0.00           C  
HETATM   36  C29 UNL     1     -10.178   0.985  -0.569  1.00  0.00           C  
HETATM   37  H1  UNL     1      12.217   1.838   1.620  1.00  0.00           H  
HETATM   38  H2  UNL     1      12.129   0.046   1.794  1.00  0.00           H  
HETATM   39  H3  UNL     1      10.750   1.064   2.362  1.00  0.00           H  
HETATM   40  H4  UNL     1       8.958   1.409   1.062  1.00  0.00           H  
HETATM   41  H5  UNL     1      10.124   2.720   0.823  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.276   1.989  -0.605  1.00  0.00           H  
HETATM   43  H7  UNL     1      11.566   0.918  -1.710  1.00  0.00           H  
HETATM   44  H8  UNL     1      12.838   1.010  -0.460  1.00  0.00           H  
HETATM   45  H9  UNL     1      11.789   2.422  -0.733  1.00  0.00           H  
HETATM   46  H10 UNL     1      10.170  -0.893   1.141  1.00  0.00           H  
HETATM   47  H11 UNL     1      11.386  -1.080  -0.163  1.00  0.00           H  
HETATM   48  H12 UNL     1       9.747  -0.550  -1.894  1.00  0.00           H  
HETATM   49  H13 UNL     1       9.161  -1.850  -0.838  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.517   0.304   0.392  1.00  0.00           H  
HETATM   51  H15 UNL     1       6.734  -0.900   0.817  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.656  -0.971   2.192  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.895  -2.554   1.320  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.570  -1.926   1.086  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.414  -1.770  -0.495  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.649   0.645  -0.270  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.890   0.585   1.402  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.390   1.362  -0.384  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.625  -0.213  -1.270  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.675  -1.470   0.590  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.386   0.112   1.496  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.674  -0.512  -1.319  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.978   0.952  -0.296  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.910  -0.474  -0.293  1.00  0.00           H  
HETATM   65  H29 UNL     1      -1.946  -1.869   0.420  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.341  -0.511   2.326  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.235   0.877   1.700  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.388  -1.887   2.476  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.634  -0.309   3.360  1.00  0.00           H  
HETATM   70  H34 UNL     1      -4.607  -1.094   0.630  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.565  -0.977   2.187  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.982   1.367   0.934  1.00  0.00           H  
HETATM   73  H37 UNL     1      -4.979   1.417   2.458  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.239   2.554   0.871  1.00  0.00           H  
HETATM   75  H39 UNL     1      -7.034   1.000   1.309  1.00  0.00           H  
HETATM   76  H40 UNL     1      -7.309   1.758  -1.069  1.00  0.00           H  
HETATM   77  H41 UNL     1      -5.577   1.715  -1.369  1.00  0.00           H  
HETATM   78  H42 UNL     1      -5.279  -0.511  -1.265  1.00  0.00           H  
HETATM   79  H43 UNL     1      -6.930  -0.927  -0.620  1.00  0.00           H  
HETATM   80  H44 UNL     1      -6.740  -1.303  -3.017  1.00  0.00           H  
HETATM   81  H45 UNL     1      -5.949   0.301  -3.237  1.00  0.00           H  
HETATM   82  H46 UNL     1      -7.935   1.505  -2.978  1.00  0.00           H  
HETATM   83  H47 UNL     1      -8.063   0.278  -4.218  1.00  0.00           H  
HETATM   84  H48 UNL     1     -10.198   0.361  -3.201  1.00  0.00           H  
HETATM   85  H49 UNL     1      -9.419  -1.197  -2.981  1.00  0.00           H  
HETATM   86  H50 UNL     1      -9.258  -2.219  -0.850  1.00  0.00           H  
HETATM   87  H51 UNL     1      -9.907  -2.169   1.502  1.00  0.00           H  
HETATM   88  H52 UNL     1     -10.911   1.952   1.200  1.00  0.00           H  
HETATM   89  H53 UNL     1     -10.265   1.895  -1.133  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    5
CONECT    3   40   41   42
CONECT    4   43   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   11   12
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   84   85
CONECT   30   31   31   36
CONECT   31   32   86
CONECT   32   33   33   87
CONECT   33   34   35
CONECT   35   36   36   88
CONECT   36   89
END

HMDB0259506
     RDKit          3D
18-(p-Iodophenyl)octadecyl phosphocholine
 89 89  0  0  0  0  0  0  0  0999 V2000
   11.5538    0.9545    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    0.8552    0.2945 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.7422    1.7658    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    1.3141   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.5193    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -0.7638   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -0.0959   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -0.3721   -1.7004 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4186    0.9608   -2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   -1.2401   -3.0152 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.8032   -1.2864   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -0.7750    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -1.4792    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.3290    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    0.1154    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.2709   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.3915    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.1460   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.7592    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.2103    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.7931    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.5138    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    0.9532    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    1.4118    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665    1.1987   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -0.2104   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7715   -0.2259   -2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0360    0.3761   -3.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3373   -0.1130   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7060   -0.1372   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -1.2755   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9764   -1.2791    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4408   -0.1386    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0030   -0.0930    3.5344 I   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5437    1.0114    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    0.9848   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2171    1.8377    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    0.0455    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    1.0644    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4093    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    2.7201    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    1.9892   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661    0.9178   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    1.0105   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7895    2.4221   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1702   -0.8933    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -1.0803   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475   -0.5503   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -1.8498   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.3039    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.9004    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.9707    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.5538    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -1.9260    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.7705   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.6446   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.5851    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.3615   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.2134   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -1.4701    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.1123    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.5120   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    0.9522   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.4743   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.8687    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5108    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.8773    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.8873    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.3087    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -1.0938    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -0.9772    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    1.3669    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    1.4165    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    2.5538    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336    0.9996    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093    1.7579   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    1.7154   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -0.5109   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.9273   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -1.3029   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    0.3007   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9347    1.5048   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    0.2784   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1980    0.3614   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4192   -1.1971   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2583   -2.2191   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9068   -2.1694    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9108    1.9517    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2653    1.8955   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
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 21 69  1  0
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 22 71  1  0
 23 72  1  0
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 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 35 88  1  0
 36 89  1  0
M  CHG  2   2   1  10  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
18-(4-Iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
18-(4-Iodophenyl)octadecylphosphocholine	MeSH
NM404 CPD	MeSH

Chemical Formula

C₂₉H₅₃INO₄P

Average Molecular Weight

637.624

Monoisotopic Molecular Weight

637.27569

IUPAC Name

18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate

Traditional Name

18-(4-iodophenyl)octadecyl 2-(trimethylammonio)ethyl phosphate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)CCOP([O-])(=O)OCCCCCCCCCCCCCCCCCCC1=CC=C(I)C=C1

InChI Identifier

InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3

InChI Key

ZOAIEFWMQLYMTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Phosphocholines

Alternative Parents

Substituents

Phosphocholine
Halobenzene
Iodobenzene
Dialkyl phosphate
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Tetraalkylammonium salt
Organooxygen compound
Organoiodide
Organohalogen compound
Amine
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic salt
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.38	ALOGPS
logP	5.65	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	58.59 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	172.77 m³·mol⁻¹	ChemAxon
Polarizability	69.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.207	30932474
DeepCCS	[M-H]-	230.849	30932474
DeepCCS	[M-2H]-	264.22	30932474
DeepCCS	[M+Na]+	239.448	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
18-(p-Iodophenyl)octadecyl phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OCCCCCCCCCCCCCCCCCCC1=CC=C(I)C=C1	3708.4	Standard polar	33892256
18-(p-Iodophenyl)octadecyl phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OCCCCCCCCCCCCCCCCCCC1=CC=C(I)C=C1	3603.0	Standard non polar	33892256
18-(p-Iodophenyl)octadecyl phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OCCCCCCCCCCCCCCCCCCC1=CC=C(I)C=C1	4002.4	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9552107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 18-(p-Iodophenyl)octadecyl phosphocholine (HMDB0259506)

MOL for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

3D MOL for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

3D SDF for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

3D-SDF for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

PDB for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

3D PDB for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

SMILES for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

INCHI for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

Structure for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

3D Structure for HMDB0259506 (18-(p-Iodophenyl)octadecyl phosphocholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized