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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:50:17 UTC

Update Date

2021-09-26 23:06:35 UTC

HMDB ID

HMDB0253400

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ilmofosine

Description

ILMOFOSINE, also known as HMMPAM, belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. ILMOFOSINE is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ilmofosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ilmofosine 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


  Mrv1572004221606322D          

 34 33  0  0  0  0            999 V2000
  -10.0820   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   -6.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -8.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867   -6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4196   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5806   -5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -6.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -7.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   -7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -6.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -6.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145   -7.2960    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2838   -7.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -6.3058    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1258   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -7.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -6.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -6.9682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -6.1487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 30  5  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 32 24  1  0  0  0  0
 33 28  2  0  0  0  0
 33 29  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 22  1  0  0  0  0
 34 25  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END

HMDB0253400
     RDKit          3D
Ilmofosine
 90 89  0  0  0  0  0  0  0  0999 V2000
  -12.8987   -0.0221   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2958   -1.2599   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7774   -1.2500   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1728   -0.0797   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6717   -0.1012   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828   -0.0250   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528   -0.0625    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    1.0586   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    1.1367   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.2131    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.0468    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -1.1745    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.9716    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.6740    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.5457    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    0.5751    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.9249   -0.6981 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.6810    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    0.8014    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.6246    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    1.0854    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0244    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.4116    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -0.0745    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -1.3824   -0.7678 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0636   -1.9270   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -2.6435    0.2836 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.4370   -0.8249   -1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.2145   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657    0.8633   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886   -0.0137   -1.4747 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9222   -1.3704   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211    0.0068   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1194    0.4999   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9975    0.8189   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9307   -0.2886   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2804    0.2529    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5821   -1.3848   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6559   -2.1413   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5220   -1.3696    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4190   -2.1710   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3836   -0.0599   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5851    0.8923   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2876    0.7928   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3009   -1.0400   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -0.7688    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5873    0.9850    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    0.1260    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -1.0396   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    0.9891   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    2.0410   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    2.0438   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    0.2455   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    2.1756    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.3945    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.2741    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.2291    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4605    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -2.0673    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.1912   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.9593   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.4943    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.2421    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.4988    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.5373    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.5418    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.3993   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.0203   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    2.6195    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.5108    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0710    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.5458    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.9307    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -0.1090    4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    0.1245    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -1.3056    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.7153    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.9965   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -0.1080    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298    1.6812   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    1.3846   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -1.9177   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659   -1.4169   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -1.9046   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    1.0058    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999   -0.2151   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5589   -0.7196    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8778    1.5838   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742    0.3548   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -0.0120   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
M  CHG  2  27  -1  31   1
M  END


  Mrv1572004221606322D          

 34 33  0  0  0  0            999 V2000
  -10.0820   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   -6.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -8.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867   -6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4196   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5806   -5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -6.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -7.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   -7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -6.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -6.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145   -7.2960    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2838   -7.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -6.3058    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1258   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -7.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -6.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -6.9682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -6.1487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 30  5  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 32 24  1  0  0  0  0
 33 28  2  0  0  0  0
 33 29  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 22  1  0  0  0  0
 34 25  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0253400

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCSCC(COC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3

> <INCHI_KEY>
ODEDPKNSRBCSDO-UHFFFAOYSA-N

> <FORMULA>
C26H56NO5PS

> <MOLECULAR_WEIGHT>
525.77

> <EXACT_MASS>
525.361682079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.63789575361716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hexadecylsulfanyl)-2-(methoxymethyl)propyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.1021574891949233

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8766735007217972

> <JCHEM_PKA_STRONGEST_BASIC>
-4.103531051957432

> <JCHEM_POLAR_SURFACE_AREA>
67.82000000000001

> <JCHEM_REFRACTIVITY>
158.13509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ilmofosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253400
     RDKit          3D
Ilmofosine
 90 89  0  0  0  0  0  0  0  0999 V2000
  -12.8987   -0.0221   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2958   -1.2599   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7774   -1.2500   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1728   -0.0797   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6717   -0.1012   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828   -0.0250   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528   -0.0625    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    1.0586   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    1.1367   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.2131    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.0468    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -1.1745    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.9716    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.6740    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.5457    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    0.5751    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.9249   -0.6981 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.6810    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    0.8014    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.6246    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    1.0854    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0244    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.4116    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -0.0745    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -1.3824   -0.7678 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0636   -1.9270   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -2.6435    0.2836 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.4370   -0.8249   -1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.2145   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657    0.8633   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886   -0.0137   -1.4747 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9222   -1.3704   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211    0.0068   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1194    0.4999   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9975    0.8189   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9307   -0.2886   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2804    0.2529    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5821   -1.3848   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6559   -2.1413   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5220   -1.3696    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4190   -2.1710   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3836   -0.0599   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5851    0.8923   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2876    0.7928   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3009   -1.0400   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -0.7688    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5873    0.9850    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    0.1260    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -1.0396   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    0.9891   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    2.0410   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    2.0438   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    0.2455   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    2.1756    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.3945    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.2741    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.2291    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4605    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -2.0673    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.1912   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.9593   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.4943    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.2421    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.4988    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.5373    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.5418    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.3993   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.0203   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    2.6195    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.5108    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0710    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.5458    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.9307    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -0.1090    4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    0.1245    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -1.3056    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.7153    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.9965   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -0.1080    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298    1.6812   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    1.3846   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -1.9177   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659   -1.4169   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -1.9046   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    1.0058    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999   -0.2151   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5589   -0.7196    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8778    1.5838   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742    0.3548   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -0.0120   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
M  CHG  2  27  -1  31   1
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0     -18.820  -9.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.627 -13.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.826 -15.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.602 -12.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.145  -7.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.583  -9.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.933 -10.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.520  -9.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.284 -10.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.870  -9.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.634 -10.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.221 -10.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.984 -11.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.571 -10.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.334 -11.478   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.921 -10.866   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.685 -11.783   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.271 -11.172   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.801 -14.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.564 -13.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.965 -12.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.205 -10.254   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.265 -12.701   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.615 -12.395   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.028 -11.783   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      14.214 -13.619   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       7.996 -14.244   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.832 -11.771   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       3.968  -9.336   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.151 -13.925   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.678 -12.089   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       8.914 -13.007   0.000  0.00  0.00           P+0
HETATM   34  S   UNK     0       2.378 -11.478   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   30                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   22                                                       
CONECT   20   21   27                                                       
CONECT   21   20   31                                                       
CONECT   22   19   34                                                       
CONECT   23   26   30                                                       
CONECT   24   26   32                                                       
CONECT   25   26   34                                                       
CONECT   26   23   24   25                                                  
CONECT   27    2    3    4   20                                             
CONECT   28   33                                                            
CONECT   29   33                                                            
CONECT   30    5   23                                                       
CONECT   31   21   33                                                       
CONECT   32   24   33                                                       
CONECT   33   28   29   31   32                                             
CONECT   34   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0253400
HETATM    1  C1  UNL     1     -12.899  -0.022  -0.439  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.296  -1.260  -1.048  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.777  -1.250  -0.916  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.173  -0.080  -1.599  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.672  -0.101  -1.468  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.283  -0.025  -0.037  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.753  -0.062   0.139  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.087   1.059  -0.539  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.632   1.137  -0.550  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.893   1.213   0.712  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.915   0.047   1.613  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.405  -1.174   0.904  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.003  -0.972   0.400  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.070  -0.674   1.504  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.363  -0.546   0.978  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.440   0.575   0.000  1.00  0.00           C  
HETATM   17  S1  UNL     1       2.036   0.925  -0.698  1.00  0.00           S  
HETATM   18  C17 UNL     1       3.204   1.681   0.377  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.720   0.801   1.523  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.726   1.625   2.311  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.272   1.085   3.357  1.00  0.00           O  
HETATM   22  C20 UNL     1       6.047   0.024   3.486  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.297  -0.412   0.843  1.00  0.00           C  
HETATM   24  O2  UNL     1       5.352  -0.074   0.007  1.00  0.00           O  
HETATM   25  P1  UNL     1       6.033  -1.382  -0.768  1.00  0.00           P  
HETATM   26  O3  UNL     1       5.064  -1.927  -1.789  1.00  0.00           O  
HETATM   27  O4  UNL     1       6.414  -2.644   0.284  1.00  0.00           O1-
HETATM   28  O5  UNL     1       7.437  -0.825  -1.575  1.00  0.00           O  
HETATM   29  C22 UNL     1       7.931   0.214  -0.831  1.00  0.00           C  
HETATM   30  C23 UNL     1       9.166   0.863  -1.354  1.00  0.00           C  
HETATM   31  N1  UNL     1      10.289  -0.014  -1.475  1.00  0.00           N1+
HETATM   32  C24 UNL     1       9.922  -1.370  -1.839  1.00  0.00           C  
HETATM   33  C25 UNL     1      11.021   0.007  -0.225  1.00  0.00           C  
HETATM   34  C26 UNL     1      11.119   0.500  -2.566  1.00  0.00           C  
HETATM   35  H1  UNL     1     -12.998   0.819  -1.144  1.00  0.00           H  
HETATM   36  H2  UNL     1     -13.931  -0.289  -0.105  1.00  0.00           H  
HETATM   37  H3  UNL     1     -12.280   0.253   0.444  1.00  0.00           H  
HETATM   38  H4  UNL     1     -12.582  -1.385  -2.099  1.00  0.00           H  
HETATM   39  H5  UNL     1     -12.656  -2.141  -0.484  1.00  0.00           H  
HETATM   40  H6  UNL     1     -10.522  -1.370   0.134  1.00  0.00           H  
HETATM   41  H7  UNL     1     -10.419  -2.171  -1.447  1.00  0.00           H  
HETATM   42  H8  UNL     1     -10.384  -0.060  -2.694  1.00  0.00           H  
HETATM   43  H9  UNL     1     -10.585   0.892  -1.224  1.00  0.00           H  
HETATM   44  H10 UNL     1      -8.288   0.793  -2.017  1.00  0.00           H  
HETATM   45  H11 UNL     1      -8.301  -1.040  -1.955  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.737  -0.769   0.626  1.00  0.00           H  
HETATM   47  H13 UNL     1      -8.587   0.985   0.345  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.674   0.126   1.254  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.402  -1.040  -0.172  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.398   0.989  -1.646  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.539   2.041  -0.172  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.376   2.044  -1.225  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.239   0.245  -1.169  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.150   2.176   1.283  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.793   1.395   0.456  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.194   0.274   2.489  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.836  -0.229   2.117  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.059  -1.461   0.050  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.425  -2.067   1.576  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.970  -0.191  -0.390  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.748  -1.959  -0.112  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.008  -1.494   2.266  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.327   0.242   2.083  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.479  -1.499   0.354  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.073  -0.537   1.798  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.050   1.542   0.446  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.263   0.399  -0.879  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.090   2.020  -0.239  1.00  0.00           H  
HETATM   69  H35 UNL     1       2.761   2.619   0.792  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.957   0.511   2.237  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.464   2.071   1.568  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.113   2.546   2.615  1.00  0.00           H  
HETATM   73  H39 UNL     1       5.593  -0.931   3.198  1.00  0.00           H  
HETATM   74  H40 UNL     1       6.384  -0.109   4.574  1.00  0.00           H  
HETATM   75  H41 UNL     1       7.050   0.125   2.961  1.00  0.00           H  
HETATM   76  H42 UNL     1       4.391  -1.306   1.429  1.00  0.00           H  
HETATM   77  H43 UNL     1       3.476  -0.715   0.067  1.00  0.00           H  
HETATM   78  H44 UNL     1       7.133   0.996  -0.773  1.00  0.00           H  
HETATM   79  H45 UNL     1       8.112  -0.108   0.230  1.00  0.00           H  
HETATM   80  H46 UNL     1       9.430   1.681  -0.623  1.00  0.00           H  
HETATM   81  H47 UNL     1       8.971   1.385  -2.315  1.00  0.00           H  
HETATM   82  H48 UNL     1       9.439  -1.918  -1.002  1.00  0.00           H  
HETATM   83  H49 UNL     1       9.366  -1.417  -2.783  1.00  0.00           H  
HETATM   84  H50 UNL     1      10.900  -1.905  -2.013  1.00  0.00           H  
HETATM   85  H51 UNL     1      10.870   1.006   0.235  1.00  0.00           H  
HETATM   86  H52 UNL     1      12.100  -0.215  -0.354  1.00  0.00           H  
HETATM   87  H53 UNL     1      10.559  -0.720   0.475  1.00  0.00           H  
HETATM   88  H54 UNL     1      10.878   1.584  -2.757  1.00  0.00           H  
HETATM   89  H55 UNL     1      12.174   0.355  -2.269  1.00  0.00           H  
HETATM   90  H56 UNL     1      10.861  -0.012  -3.523  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18
CONECT   18   19   68   69
CONECT   19   20   23   70
CONECT   20   21   71   72
CONECT   21   22
CONECT   22   73   74   75
CONECT   23   24   76   77
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   28   29
CONECT   29   30   78   79
CONECT   30   31   80   81
CONECT   31   32   33   34
CONECT   32   82   83   84
CONECT   33   85   86   87
CONECT   34   88   89   90
END

HMDB0253400
     RDKit          3D
Ilmofosine
 90 89  0  0  0  0  0  0  0  0999 V2000
  -12.8987   -0.0221   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2958   -1.2599   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7774   -1.2500   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1728   -0.0797   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6717   -0.1012   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828   -0.0250   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528   -0.0625    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    1.0586   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    1.1367   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.2131    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.0468    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -1.1745    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.9716    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.6740    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.5457    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    0.5751    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.9249   -0.6981 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.6810    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    0.8014    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.6246    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    1.0854    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0244    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.4116    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -0.0745    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -1.3824   -0.7678 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0636   -1.9270   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -2.6435    0.2836 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.4370   -0.8249   -1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.2145   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657    0.8633   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886   -0.0137   -1.4747 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9222   -1.3704   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211    0.0068   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1194    0.4999   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9975    0.8189   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9307   -0.2886   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2804    0.2529    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5821   -1.3848   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6559   -2.1413   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5220   -1.3696    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4190   -2.1710   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3836   -0.0599   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5851    0.8923   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2876    0.7928   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3009   -1.0400   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -0.7688    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5873    0.9850    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    0.1260    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -1.0396   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    0.9891   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    2.0410   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    2.0438   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    0.2455   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    2.1756    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.3945    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.2741    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.2291    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4605    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -2.0673    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.1912   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.9593   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.4943    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.2421    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.4988    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.5373    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.5418    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.3993   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.0203   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    2.6195    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.5108    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0710    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.5458    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.9307    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -0.1090    4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    0.1245    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -1.3056    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.7153    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.9965   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -0.1080    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298    1.6812   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    1.3846   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -1.9177   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659   -1.4169   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -1.9046   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    1.0058    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999   -0.2151   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5589   -0.7196    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8778    1.5838   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742    0.3548   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -0.0120   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  1 35  1  0
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 32 84  1  0
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 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
M  CHG  2  27  -1  31   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexadecylmercapto-2-methoxymethyl-3-propylphosphoric acid monocholine ester	MeSH
HMMPAM	MeSH
SH-MM-Lysolecithin	MeSH
1-Mercaptohexadecyl-2-methoxymethyl-syn-glycero-3-phosphocholine	MeSH
Ilmofosine, hydroxide inner salt, (+-)-isomer	MeSH
BM 41.440	ChEMBL
[2-(Hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
[2-(Hexadecylsulphanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate	Generator
[2-(Hexadecylsulphanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
Ilmofosine	MeSH

Chemical Formula

C₂₆H₅₆NO₅PS

Average Molecular Weight

525.77

Monoisotopic Molecular Weight

525.361682079

IUPAC Name

3-(hexadecylsulfanyl)-2-(methoxymethyl)propyl 2-(trimethylazaniumyl)ethyl phosphate

Traditional Name

ilmofosine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCSCC(COC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3

InChI Key

ODEDPKNSRBCSDO-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
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetraalkylammonium salt
Dialkyl ether
Ether
Dialkylthioether
Sulfenyl compound
Thioether
Amine
Organic salt
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.26	ALOGPS
logP	3.1	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.82 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	158.14 m³·mol⁻¹	ChemAxon
Polarizability	64.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.776	30932474
DeepCCS	[M-H]-	224.756	30932474
DeepCCS	[M-2H]-	261.298	30932474
DeepCCS	[M+Na]+	237.591	30932474
AllCCS	[M+H]+	240.4	32859911
AllCCS	[M+H-H2O]+	239.3	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.7	32859911
AllCCS	[M-H]-	231.8	32859911
AllCCS	[M+Na-2H]-	234.7	32859911
AllCCS	[M+HCOO]-	237.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ilmofosine	CCCCCCCCCCCCCCCCSCC(COC)COP([O-])(=O)OCC[N+](C)(C)C	3564.4	Standard polar	33892256
Ilmofosine	CCCCCCCCCCCCCCCCSCC(COC)COP([O-])(=O)OCC[N+](C)(C)C	3204.4	Standard non polar	33892256
Ilmofosine	CCCCCCCCCCCCCCCCSCC(COC)COP([O-])(=O)OCC[N+](C)(C)C	3429.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilmofosine 10V, Negative-QTOF	splash10-0a4i-0090030000-7ffab7f4d080a2f51db4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilmofosine 20V, Negative-QTOF	splash10-0a4i-1090410000-b309a6ae8c573a9d461b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilmofosine 40V, Negative-QTOF	splash10-056r-9170000000-d1182beb2ee6b9a63dca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilmofosine 10V, Positive-QTOF	splash10-002u-9154220000-ac81335a29ac46789c9c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilmofosine 20V, Positive-QTOF	splash10-052u-9586000000-43cd16f58d79a2f7d44c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilmofosine 40V, Positive-QTOF	splash10-000i-9220000000-5ee8533535e02c944e7f	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55008

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 Ilmofosine (HMDB0253400)

MOL for HMDB0253400 (Ilmofosine)

3D MOL for HMDB0253400 (Ilmofosine)

3D SDF for HMDB0253400 (Ilmofosine)

3D-SDF for HMDB0253400 (Ilmofosine)

PDB for HMDB0253400 (Ilmofosine)

3D PDB for HMDB0253400 (Ilmofosine)

SMILES for HMDB0253400 (Ilmofosine)

INCHI for HMDB0253400 (Ilmofosine)

Structure for HMDB0253400 (Ilmofosine)

3D Structure for HMDB0253400 (Ilmofosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra