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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:14:57 UTC

Update Date

2021-09-26 23:06:50 UTC

HMDB ID

HMDB0253548

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iosimide

Description

Iosimide, also known as SHL 436C, belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review a significant number of articles have been published on Iosimide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iosimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iosimide 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

  Mrv1652309112114152D          

 36 36  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
M  END

HMDB0253548
     RDKit          3D
Iosimide
 66 66  0  0  0  0  0  0  0  0999 V2000
   -1.2877    3.4990    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.9501    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.5405    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    1.0823    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    2.4818    1.4457 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -0.2625    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.7659    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.8874    2.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -1.1440    0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.0587   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    0.1803   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.4444   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.6239    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -3.1201    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -3.6701    2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.1668    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.2130    0.6280 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.7636   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -1.7306   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -2.1928   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.1992    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -3.1900   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -4.5991   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.8961   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -1.7795    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -2.5448    2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -1.9517    3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    0.6011   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    1.2732   -1.0402 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    3.7779   -1.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    3.3271   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    3.4218   -2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.9357   -3.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    5.2040   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    5.4686   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    6.8401   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -1.9098   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.2835   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.0994   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.0227   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.1446   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.3325    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -1.1930    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -3.5971    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -3.3355    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -3.4052    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.9843   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -3.0789    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -5.2382   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -4.9693    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -5.4427    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.6717    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -1.8611    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -3.5921    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.5388    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -2.4241    4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    2.2361   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    3.8391   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    4.4664   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.7367   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    3.6542   -4.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    5.8308   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    5.5400    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    4.9753   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    5.2203   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    7.1132   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 18 28  2  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
 28  3  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
M  END

  Mrv1652309112114152D          

 36 36  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253548

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN(CCO)C(=O)C1=C(I)C(C(=O)N(CCO)CCO)=C(I)C(C(=O)N(CCO)CCO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C21H30I3N3O9/c22-16-13(19(34)25(1-7-28)2-8-29)17(23)15(21(36)27(5-11-32)6-12-33)18(24)14(16)20(35)26(3-9-30)4-10-31/h28-33H,1-12H2

> <INCHI_KEY>
KZYHGCLDUQBASN-UHFFFAOYSA-N

> <FORMULA>
C21H30I3N3O9

> <MOLECULAR_WEIGHT>
849.196

> <EXACT_MASS>
848.91161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
63.295871415814716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N1,N3,N3,N5,N5-hexakis(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3,5-tricarboxamide

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-1.4865555440000007

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.175608503573592

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.795354782550326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6122716650803608

> <JCHEM_POLAR_SURFACE_AREA>
182.31

> <JCHEM_REFRACTIVITY>
160.5147

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1,N1,N3,N3,N5,N5-hexakis(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3,5-tricarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253548
     RDKit          3D
Iosimide
 66 66  0  0  0  0  0  0  0  0999 V2000
   -1.2877    3.4990    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.9501    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.5405    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    1.0823    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    2.4818    1.4457 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -0.2625    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.7659    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.8874    2.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -1.1440    0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.0587   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    0.1803   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.4444   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.6239    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -3.1201    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -3.6701    2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.1668    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.2130    0.6280 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.7636   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -1.7306   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -2.1928   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.1992    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -3.1900   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -4.5991   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.8961   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -1.7795    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -2.5448    2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -1.9517    3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    0.6011   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    1.2732   -1.0402 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    3.7779   -1.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    3.3271   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    3.4218   -2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.9357   -3.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    5.2040   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    5.4686   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    6.8401   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -1.9098   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.2835   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.0994   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.0227   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.1446   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.3325    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -1.1930    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -3.5971    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -3.3355    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -3.4052    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.9843   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -3.0789    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -5.2382   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -4.9693    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -5.4427    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.6717    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -1.8611    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -3.5921    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.5388    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -2.4241    4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    2.2361   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    3.8391   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    4.4664   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.7367   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    3.6542   -4.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    5.8308   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    5.5400    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    4.9753   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    5.2203   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    7.1132   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 18 28  2  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
 28  3  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  I   UNK     0      -8.002  -7.700   0.000  0.00  0.00           I+0
HETATM   17  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   26  I   UNK     0      -2.667  -7.700   0.000  0.00  0.00           I+0
HETATM   27  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  I   UNK     0      -5.335  -3.080   0.000  0.00  0.00           I+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   13                                                            
CONECT   27   12   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   11                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0253548
HETATM    1  O1  UNL     1      -1.288   3.499   1.095  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.785   2.950   0.028  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.535   1.541   0.186  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.639   1.082   0.724  1.00  0.00           C  
HETATM    5  I1  UNL     1       2.023   2.482   1.446  1.00  0.00           I  
HETATM    6  C4  UNL     1       0.923  -0.262   0.873  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.146  -0.766   1.429  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.142  -0.887   2.717  1.00  0.00           O  
HETATM    9  N1  UNL     1       3.328  -1.144   0.770  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.428  -1.059  -0.644  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.976   0.180  -1.231  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.297   0.444  -0.798  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.434  -1.624   1.607  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.252  -3.120   1.733  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.261  -3.670   2.516  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.063  -1.167   0.441  1.00  0.00           C  
HETATM   17  I2  UNL     1       0.399  -3.213   0.628  1.00  0.00           I  
HETATM   18  C11 UNL     1      -1.258  -0.764  -0.104  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.266  -1.731  -0.509  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.179  -2.193  -1.699  1.00  0.00           O  
HETATM   21  N2  UNL     1      -3.330  -2.199   0.289  1.00  0.00           N  
HETATM   22  C13 UNL     1      -4.238  -3.190  -0.307  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.815  -4.599  -0.093  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.566  -4.896  -0.628  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.642  -1.780   1.615  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.011  -2.545   2.730  1.00  0.00           C  
HETATM   27  O7  UNL     1      -3.469  -1.952   3.938  1.00  0.00           O  
HETATM   28  C17 UNL     1      -1.461   0.601  -0.218  1.00  0.00           C  
HETATM   29  I3  UNL     1      -3.258   1.273  -1.040  1.00  0.00           I  
HETATM   30  N3  UNL     1      -0.581   3.778  -1.061  1.00  0.00           N  
HETATM   31  C18 UNL     1      -0.065   3.327  -2.318  1.00  0.00           C  
HETATM   32  C19 UNL     1       1.423   3.422  -2.458  1.00  0.00           C  
HETATM   33  O8  UNL     1       1.709   2.936  -3.761  1.00  0.00           O  
HETATM   34  C20 UNL     1      -0.902   5.204  -0.952  1.00  0.00           C  
HETATM   35  C21 UNL     1      -2.335   5.469  -1.357  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.546   6.840  -1.221  1.00  0.00           O  
HETATM   37  H1  UNL     1       4.067  -1.910  -1.031  1.00  0.00           H  
HETATM   38  H2  UNL     1       2.423  -1.284  -1.110  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.428   1.099  -1.123  1.00  0.00           H  
HETATM   40  H4  UNL     1       4.102   0.023  -2.345  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.925  -0.145  -1.321  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.409  -1.332   1.230  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.324  -1.193   2.622  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.181  -3.597   0.733  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.296  -3.335   2.253  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.126  -3.405   2.096  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.330  -2.984  -1.383  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.262  -3.079   0.119  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.532  -5.238  -0.692  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.875  -4.969   0.929  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.026  -5.443   0.014  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.464  -0.672   1.715  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.759  -1.861   1.788  1.00  0.00           H  
HETATM   54  H18 UNL     1      -3.353  -3.592   2.799  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.923  -2.539   2.769  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.962  -2.424   4.652  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.308   2.236  -2.503  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.540   3.839  -3.187  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.717   4.466  -2.348  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.876   2.737  -1.750  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.624   3.654  -4.432  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.261   5.831  -1.567  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.793   5.540   0.100  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.060   4.975  -0.660  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.532   5.220  -2.412  1.00  0.00           H  
HETATM   66  H30 UNL     1      -2.301   7.113  -0.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4   28
CONECT    4    5    6
CONECT    6    7   16   16
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   46
CONECT   16   17   18
CONECT   18   19   28   28
CONECT   19   20   20   21
CONECT   21   22   25
CONECT   22   23   47   48
CONECT   23   24   49   50
CONECT   24   51
CONECT   25   26   52   53
CONECT   26   27   54   55
CONECT   27   56
CONECT   28   29
CONECT   30   31   34
CONECT   31   32   57   58
CONECT   32   33   59   60
CONECT   33   61
CONECT   34   35   62   63
CONECT   35   36   64   65
CONECT   36   66
END

HMDB0253548
     RDKit          3D
Iosimide
 66 66  0  0  0  0  0  0  0  0999 V2000
   -1.2877    3.4990    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.9501    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.5405    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    1.0823    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    2.4818    1.4457 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -0.2625    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.7659    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.8874    2.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -1.1440    0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.0587   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    0.1803   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.4444   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.6239    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -3.1201    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -3.6701    2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.1668    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.2130    0.6280 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.7636   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -1.7306   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -2.1928   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.1992    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -3.1900   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -4.5991   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -4.8961   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -1.7795    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -2.5448    2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -1.9517    3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    0.6011   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    1.2732   -1.0402 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    3.7779   -1.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    3.3271   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    3.4218   -2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.9357   -3.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    5.2040   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    5.4686   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    6.8401   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -1.9098   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.2835   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.0994   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.0227   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.1446   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.3325    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -1.1930    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -3.5971    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -3.3355    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -3.4052    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.9843   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -3.0789    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -5.2382   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -4.9693    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -5.4427    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.6717    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -1.8611    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -3.5921    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.5388    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -2.4241    4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    2.2361   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    3.8391   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    4.4664   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.7367   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    3.6542   -4.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    5.8308   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    5.5400    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    4.9753   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    5.2203   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    7.1132   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 18 28  2  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
 28  3  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N,N',n',n'',n''-hexakis(2-hydroxyethyl)-2,4,6-triiodo-1,3,5-benzenetricarboxamide	HMDB
SHL 436C	HMDB
SHL-436C	HMDB
Iosimid	HMDB

Chemical Formula

C₂₁H₃₀I₃N₃O₉

Average Molecular Weight

849.196

Monoisotopic Molecular Weight

848.91161

IUPAC Name

N1,N1,N3,N3,N5,N5-hexakis(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3,5-tricarboxamide

Traditional Name

N1,N1,N3,N3,N5,N5-hexakis(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3,5-tricarboxamide

CAS Registry Number

Not Available

SMILES

OCCN(CCO)C(=O)C1=C(I)C(C(=O)N(CCO)CCO)=C(I)C(C(=O)N(CCO)CCO)=C1I

InChI Identifier

InChI=1S/C21H30I3N3O9/c22-16-13(19(34)25(1-7-28)2-8-29)17(23)15(21(36)27(5-11-32)6-12-33)18(24)14(16)20(35)26(3-9-30)4-10-31/h28-33H,1-12H2

InChI Key

KZYHGCLDUQBASN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Benzamide
Benzoyl
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Tertiary carboxylic acid amide
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Organic oxide
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-1.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.31 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	160.51 m³·mol⁻¹	ChemAxon
Polarizability	63.3 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]+	234.995	30932474
DeepCCS	[M-H]-	232.637	30932474
DeepCCS	[M-2H]-	265.521	30932474
DeepCCS	[M+Na]+	241.088	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	226.8	32859911
AllCCS	[M+NH4]+	226.7	32859911
AllCCS	[M+Na]+	226.7	32859911
AllCCS	[M-H]-	259.2	32859911
AllCCS	[M+Na-2H]-	262.7	32859911
AllCCS	[M+HCOO]-	266.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iosimide	OCCN(CCO)C(=O)C1=C(I)C(C(=O)N(CCO)CCO)=C(I)C(C(=O)N(CCO)CCO)=C1I	4798.8	Standard polar	33892256
Iosimide	OCCN(CCO)C(=O)C1=C(I)C(C(=O)N(CCO)CCO)=C(I)C(C(=O)N(CCO)CCO)=C1I	3021.5	Standard non polar	33892256
Iosimide	OCCN(CCO)C(=O)C1=C(I)C(C(=O)N(CCO)CCO)=C(I)C(C(=O)N(CCO)CCO)=C1I	5561.2	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 - Iosimide 10V, Positive-QTOF	splash10-0002-0000000090-745455ca0a7100d612e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iosimide 20V, Positive-QTOF	splash10-0019-1100000390-78bff0eea33728f083c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iosimide 40V, Positive-QTOF	splash10-000i-3200000910-92bfce4e114de65cfd0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iosimide 10V, Negative-QTOF	splash10-0002-0000000090-49f2f8fa8f633c1ea7c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iosimide 20V, Negative-QTOF	splash10-00mk-0100000290-0a04a4a22dc67f335f09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iosimide 40V, Negative-QTOF	splash10-0gvk-0100003960-a77fcdabc6e18699431e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60911

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 Iosimide (HMDB0253548)

MOL for HMDB0253548 (Iosimide)

3D MOL for HMDB0253548 (Iosimide)

3D SDF for HMDB0253548 (Iosimide)

3D-SDF for HMDB0253548 (Iosimide)

PDB for HMDB0253548 (Iosimide)

3D PDB for HMDB0253548 (Iosimide)

SMILES for HMDB0253548 (Iosimide)

INCHI for HMDB0253548 (Iosimide)

Structure for HMDB0253548 (Iosimide)

3D Structure for HMDB0253548 (Iosimide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra