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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015379

Secondary Accession Numbers

HMDB15379

Metabolite Identification

Common Name

Iodixanol

Description

Iodixanol is only found in individuals that have used or taken this drug. It is a nonionic hydrophilic compound commonly used as a contrast agent during coronary angiography, particularly in individuals with renal dysfunction, as it is believed to be less toxic to the kidneys than most other intravascular contrast agents.Organic iodine compounds attenuate x-rays as they pass through the body, thereby allowing the body structures containing iodine to be delineated in contrast to those structures that do not contain iodine. The degree of opacity produced by these compounds is directly proportional to the total amount (concentration and volume) of the iodinated contrast agent in the path of the x-rays. After intravascular administration, iodixanol makes opaque those internal structures in its path of flow, allowing their visualization until significant hemodilution and elimination occur.

Structure

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

1249
  Mrv0541 02231215212D          

 62 63  0  0  1  0            999 V2000
    7.0944    2.3472    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.1279    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3654    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.3472    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8405    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -5.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    4.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -6.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    6.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -6.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9509   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3799   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 28  1  0  0  0  0
  8 33  2  0  0  0  0
  9 34  2  0  0  0  0
 10 47  2  0  0  0  0
 11 48  2  0  0  0  0
 12 49  2  0  0  0  0
 13 50  2  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 29  1  0  0  0  0
 22 31  1  0  0  0  0
 22 33  1  0  0  0  0
 23 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 34  1  0  0  0  0
 24 47  1  0  0  0  0
 24 51  1  0  0  0  0
 25 48  1  0  0  0  0
 25 52  1  0  0  0  0
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 26 53  1  0  0  0  0
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 31 35  2  0  0  0  0
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 37 41  2  0  0  0  0
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 54 58  1  0  0  0  0
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 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
M  END

HMDB0015379
     RDKit          3D
Iodixanol
106107  0  0  0  0  0  0  0  0999 V2000
    0.3990   -2.2926   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -1.8576   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.5058   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -0.7114   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.1098    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.5230    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.1544    2.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.6434    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.0367    2.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -2.5134    2.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -3.4490    3.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -2.9282    1.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.3359    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.0286    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -2.8344    3.6559 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -0.4639    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.3117    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -0.8890    1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -2.6080    1.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434   -3.4556    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -4.7488    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810   -4.6015   -0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -5.8148    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -5.5524    1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    0.8596    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    1.6516    0.9877 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    1.5979    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    3.0111    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    3.5144    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    3.8839    2.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    5.2959    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    6.0580    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    7.4237    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334    5.6944    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    6.5270    2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    0.9900    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    2.2740    2.7340 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.2862   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -0.8801   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -2.6271    0.7950 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.4489   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -1.2058   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -2.3950   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7485   -0.8392   -0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330   -1.7672   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7186   -2.9845   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -2.5717   -2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -3.9366   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8636   -4.4209    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    0.6493   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899    1.3640   -2.6960 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    1.3399   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    2.5200   -2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    3.2580   -2.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.8449   -3.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    4.0565   -4.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    4.2458   -5.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    4.3600   -4.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    3.0607   -6.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    2.8335   -7.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    0.8361   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    1.7837   -1.8599 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -2.0541   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -1.7869    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -3.3664   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.0427    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070    1.0094    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -1.7034    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    0.0267    3.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.2424    3.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.4376    4.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -4.4447    3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -3.6499    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -3.1212    4.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -2.9116    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -3.6912    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -2.9075    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -5.1731   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -5.3649   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -6.8175    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -5.8682    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -5.1911    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    3.5137    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    5.7563    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    5.3962    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593    5.9567    3.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    7.9483    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    5.8857    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398    4.6441    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    6.9230    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341    0.0858   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8183   -1.2808   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6677   -2.0243    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8011   -3.5633   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7631   -2.6857   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8531   -3.3844   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8214   -4.7703   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

1249
  Mrv0541 02231215212D          

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M  END
> <DATABASE_ID>
HMDB0015379

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)

> <INCHI_KEY>
NBQNWMBBSKPBAY-UHFFFAOYSA-N

> <FORMULA>
C35H44I6N6O15

> <MOLECULAR_WEIGHT>
1550.1819

> <EXACT_MASS>
1549.713275288

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
111.45001253222995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-2.0626308873333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.944537855828374

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.43394900991981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1934730731083985

> <JCHEM_POLAR_SURFACE_AREA>
339.08999999999986

> <JCHEM_REFRACTIVITY>
277.1618999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodixanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015379
     RDKit          3D
Iodixanol
106107  0  0  0  0  0  0  0  0999 V2000
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   -0.9962   -1.8576   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.5058   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -0.7114   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7002    5.7563    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0695    5.8857    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398    4.6441    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    6.9230    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341    0.0858   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8183   -1.2808   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8011   -3.5633   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9219    1.8567   -7.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1249                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  I   UNK     0      13.243   4.381   0.000  0.00  0.00           I+0
HETATM    2  I   UNK     0       6.574  -2.549   0.000  0.00  0.00           I+0
HETATM    3  I   UNK     0      15.910  -0.239   0.000  0.00  0.00           I+0
HETATM    4  I   UNK     0      11.909  -2.549   0.000  0.00  0.00           I+0
HETATM    5  I   UNK     0      18.578   4.381   0.000  0.00  0.00           I+0
HETATM    6  I   UNK     0       9.242  -7.169   0.000  0.00  0.00           I+0
HETATM    7  O   UNK     0       9.242   2.071   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.909  -1.009   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.574  -1.009   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      18.578  -0.239   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.243  -4.859   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.577   6.691   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.241  -4.859   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      22.579   3.611   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.909 -10.249   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.911   8.231   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.574 -10.249   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.246   2.071   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.577 -11.789   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.911  11.312   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.907 -11.789   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      13.243   1.301   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       9.242  -1.009   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      19.911   2.071   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      11.909  -7.169   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      17.244   6.691   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.574  -7.169   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.576   1.301   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.909   2.071   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.576  -0.239   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.577   2.071   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.242  -2.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.243  -0.239   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.908  -0.239   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.577   3.611   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.908  -3.319   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.910   1.301   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.576  -3.319   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.910   4.381   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.908  -4.859   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.244   2.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.576  -4.859   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.244   3.611   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.242  -5.629   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.577  -1.009   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.908   1.301   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.578   1.301   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.909  -5.629   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.910   5.921   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.574  -5.629   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.245   1.301   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.243  -7.939   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.244   8.231   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.241  -7.939   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.579   2.071   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.243  -9.479   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.578   9.001   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.241  -9.479   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.913   1.301   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.577 -10.249   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.578  10.541   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.907 -10.249   0.000  0.00  0.00           C+0
CONECT    1   35                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   28                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   47                                                            
CONECT   11   48                                                            
CONECT   12   49                                                            
CONECT   13   50                                                            
CONECT   14   55                                                            
CONECT   15   56                                                            
CONECT   16   57                                                            
CONECT   17   58                                                            
CONECT   18   59                                                            
CONECT   19   60                                                            
CONECT   20   61                                                            
CONECT   21   62                                                            
CONECT   22   29   31   33                                                  
CONECT   23   30   32   34                                                  
CONECT   24   47   51                                                       
CONECT   25   48   52                                                       
CONECT   26   49   53                                                       
CONECT   27   50   54                                                       
CONECT   28    7   29   30                                                  
CONECT   29   22   28                                                       
CONECT   30   23   28                                                       
CONECT   31   22   35   37                                                  
CONECT   32   23   36   38                                                  
CONECT   33    8   22   45                                                  
CONECT   34    9   23   46                                                  
CONECT   35    1   31   39                                                  
CONECT   36    2   32   40                                                  
CONECT   37    3   31   41                                                  
CONECT   38    4   32   42                                                  
CONECT   39   35   43   49                                                  
CONECT   40   36   44   50                                                  
CONECT   41   37   43   47                                                  
CONECT   42   38   44   48                                                  
CONECT   43    5   39   41                                                  
CONECT   44    6   40   42                                                  
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   10   24   41                                                  
CONECT   48   11   25   42                                                  
CONECT   49   12   26   39                                                  
CONECT   50   13   27   40                                                  
CONECT   51   24   55                                                       
CONECT   52   25   56                                                       
CONECT   53   26   57                                                       
CONECT   54   27   58                                                       
CONECT   55   14   51   59                                                  
CONECT   56   15   52   60                                                  
CONECT   57   16   53   61                                                  
CONECT   58   17   54   62                                                  
CONECT   59   18   55                                                       
CONECT   60   19   56                                                       
CONECT   61   20   57                                                       
CONECT   62   21   58                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

COMPND    HMDB0015379
HETATM    1  C1  UNL     1       0.399  -2.293  -0.713  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.996  -1.858  -0.864  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.747  -2.506  -1.629  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.555  -0.711  -0.186  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.791  -0.110   0.883  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.019  -0.523   2.249  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.279  -0.154   2.741  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.010  -0.643   3.330  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.298  -1.037   2.964  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.385  -2.513   2.822  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.593  -3.449   3.587  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.201  -2.928   1.979  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.459  -0.336   2.676  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.674  -1.029   2.555  1.00  0.00           C  
HETATM   15  I1  UNL     1       3.894  -2.834   3.656  1.00  0.00           I  
HETATM   16  C10 UNL     1       4.833  -0.464   2.099  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.990  -1.312   1.735  1.00  0.00           C  
HETATM   18  O4  UNL     1       7.134  -0.889   1.897  1.00  0.00           O  
HETATM   19  N3  UNL     1       5.759  -2.608   1.181  1.00  0.00           N  
HETATM   20  C12 UNL     1       6.843  -3.456   0.773  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.425  -4.749   0.164  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.581  -4.602  -0.933  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.971  -5.815   1.085  1.00  0.00           C  
HETATM   24  O6  UNL     1       4.700  -5.552   1.550  1.00  0.00           O  
HETATM   25  C15 UNL     1       4.896   0.860   1.740  1.00  0.00           C  
HETATM   26  I2  UNL     1       6.696   1.652   0.988  1.00  0.00           I  
HETATM   27  C16 UNL     1       3.746   1.598   1.855  1.00  0.00           C  
HETATM   28  C17 UNL     1       3.726   3.011   1.602  1.00  0.00           C  
HETATM   29  O7  UNL     1       2.753   3.514   0.938  1.00  0.00           O  
HETATM   30  N4  UNL     1       4.728   3.884   2.062  1.00  0.00           N  
HETATM   31  C18 UNL     1       4.656   5.296   1.782  1.00  0.00           C  
HETATM   32  C19 UNL     1       5.779   6.058   2.425  1.00  0.00           C  
HETATM   33  O8  UNL     1       5.530   7.424   2.098  1.00  0.00           O  
HETATM   34  C20 UNL     1       7.133   5.694   1.816  1.00  0.00           C  
HETATM   35  O9  UNL     1       8.132   6.527   2.348  1.00  0.00           O  
HETATM   36  C21 UNL     1       2.554   0.990   2.321  1.00  0.00           C  
HETATM   37  I3  UNL     1       0.952   2.274   2.734  1.00  0.00           I  
HETATM   38  C22 UNL     1      -2.817  -0.286  -0.662  1.00  0.00           C  
HETATM   39  C23 UNL     1      -3.993  -0.880  -0.406  1.00  0.00           C  
HETATM   40  I4  UNL     1      -4.013  -2.627   0.795  1.00  0.00           I  
HETATM   41  C24 UNL     1      -5.257  -0.449  -0.917  1.00  0.00           C  
HETATM   42  C25 UNL     1      -6.421  -1.206  -0.585  1.00  0.00           C  
HETATM   43  O10 UNL     1      -6.208  -2.395  -0.113  1.00  0.00           O  
HETATM   44  N5  UNL     1      -7.748  -0.839  -0.694  1.00  0.00           N  
HETATM   45  C26 UNL     1      -8.833  -1.767  -0.314  1.00  0.00           C  
HETATM   46  C27 UNL     1      -8.719  -2.984  -1.198  1.00  0.00           C  
HETATM   47  O11 UNL     1      -8.816  -2.572  -2.553  1.00  0.00           O  
HETATM   48  C28 UNL     1      -9.880  -3.937  -0.921  1.00  0.00           C  
HETATM   49  O12 UNL     1      -9.864  -4.421   0.362  1.00  0.00           O  
HETATM   50  C29 UNL     1      -5.156   0.649  -1.712  1.00  0.00           C  
HETATM   51  I5  UNL     1      -6.890   1.364  -2.696  1.00  0.00           I  
HETATM   52  C30 UNL     1      -3.978   1.340  -2.041  1.00  0.00           C  
HETATM   53  C31 UNL     1      -4.070   2.520  -2.877  1.00  0.00           C  
HETATM   54  O13 UNL     1      -5.064   3.258  -2.788  1.00  0.00           O  
HETATM   55  N6  UNL     1      -3.054   2.845  -3.804  1.00  0.00           N  
HETATM   56  C32 UNL     1      -3.227   4.057  -4.619  1.00  0.00           C  
HETATM   57  C33 UNL     1      -2.016   4.246  -5.531  1.00  0.00           C  
HETATM   58  O14 UNL     1      -0.917   4.360  -4.677  1.00  0.00           O  
HETATM   59  C34 UNL     1      -1.796   3.061  -6.425  1.00  0.00           C  
HETATM   60  O15 UNL     1      -2.844   2.833  -7.306  1.00  0.00           O  
HETATM   61  C35 UNL     1      -2.820   0.836  -1.491  1.00  0.00           C  
HETATM   62  I6  UNL     1      -0.983   1.784  -1.860  1.00  0.00           I  
HETATM   63  H1  UNL     1       1.017  -2.054  -1.625  1.00  0.00           H  
HETATM   64  H2  UNL     1       0.941  -1.787   0.106  1.00  0.00           H  
HETATM   65  H3  UNL     1       0.468  -3.366  -0.585  1.00  0.00           H  
HETATM   66  H4  UNL     1       0.265  -0.043   0.551  1.00  0.00           H  
HETATM   67  H5  UNL     1      -1.107   1.009   0.784  1.00  0.00           H  
HETATM   68  H6  UNL     1      -1.266  -1.703   2.086  1.00  0.00           H  
HETATM   69  H7  UNL     1      -2.195   0.027   3.731  1.00  0.00           H  
HETATM   70  H8  UNL     1      -0.006   0.242   3.989  1.00  0.00           H  
HETATM   71  H9  UNL     1      -0.405  -1.438   4.070  1.00  0.00           H  
HETATM   72  H10 UNL     1       1.078  -4.445   3.713  1.00  0.00           H  
HETATM   73  H11 UNL     1      -0.349  -3.650   2.997  1.00  0.00           H  
HETATM   74  H12 UNL     1       0.304  -3.121   4.588  1.00  0.00           H  
HETATM   75  H13 UNL     1       4.779  -2.912   1.062  1.00  0.00           H  
HETATM   76  H14 UNL     1       7.435  -3.691   1.688  1.00  0.00           H  
HETATM   77  H15 UNL     1       7.571  -2.908   0.106  1.00  0.00           H  
HETATM   78  H16 UNL     1       7.422  -5.173  -0.296  1.00  0.00           H  
HETATM   79  H17 UNL     1       5.006  -5.365  -1.136  1.00  0.00           H  
HETATM   80  H18 UNL     1       6.003  -6.818   0.573  1.00  0.00           H  
HETATM   81  H19 UNL     1       6.630  -5.868   1.996  1.00  0.00           H  
HETATM   82  H20 UNL     1       4.065  -5.191   0.885  1.00  0.00           H  
HETATM   83  H21 UNL     1       5.543   3.514   2.632  1.00  0.00           H  
HETATM   84  H22 UNL     1       3.700   5.756   2.037  1.00  0.00           H  
HETATM   85  H23 UNL     1       4.854   5.396   0.661  1.00  0.00           H  
HETATM   86  H24 UNL     1       5.759   5.957   3.507  1.00  0.00           H  
HETATM   87  H25 UNL     1       6.382   7.948   2.088  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.069   5.886   0.729  1.00  0.00           H  
HETATM   89  H27 UNL     1       7.340   4.644   2.072  1.00  0.00           H  
HETATM   90  H28 UNL     1       8.664   6.923   1.601  1.00  0.00           H  
HETATM   91  H29 UNL     1      -8.134   0.086  -1.018  1.00  0.00           H  
HETATM   92  H30 UNL     1      -9.818  -1.281  -0.393  1.00  0.00           H  
HETATM   93  H31 UNL     1      -8.668  -2.024   0.774  1.00  0.00           H  
HETATM   94  H32 UNL     1      -7.801  -3.563  -1.105  1.00  0.00           H  
HETATM   95  H33 UNL     1      -9.763  -2.686  -2.804  1.00  0.00           H  
HETATM   96  H34 UNL     1     -10.853  -3.384  -1.032  1.00  0.00           H  
HETATM   97  H35 UNL     1      -9.821  -4.770  -1.639  1.00  0.00           H  
HETATM   98  H36 UNL     1     -10.402  -3.864   0.983  1.00  0.00           H  
HETATM   99  H37 UNL     1      -2.206   2.301  -4.002  1.00  0.00           H  
HETATM  100  H38 UNL     1      -4.120   4.021  -5.243  1.00  0.00           H  
HETATM  101  H39 UNL     1      -3.277   4.876  -3.903  1.00  0.00           H  
HETATM  102  H40 UNL     1      -2.132   5.158  -6.165  1.00  0.00           H  
HETATM  103  H41 UNL     1      -1.224   4.905  -3.887  1.00  0.00           H  
HETATM  104  H42 UNL     1      -1.586   2.128  -5.873  1.00  0.00           H  
HETATM  105  H43 UNL     1      -0.884   3.270  -7.043  1.00  0.00           H  
HETATM  106  H44 UNL     1      -2.922   1.857  -7.540  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3    4
CONECT    4    5   38
CONECT    5    6   66   67
CONECT    6    7    8   68
CONECT    7   69
CONECT    8    9   70   71
CONECT    9   10   13
CONECT   10   11   12   12
CONECT   11   72   73   74
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   16   17   25   25
CONECT   17   18   18   19
CONECT   19   20   75
CONECT   20   21   76   77
CONECT   21   22   23   78
CONECT   22   79
CONECT   23   24   80   81
CONECT   24   82
CONECT   25   26   27
CONECT   27   28   36   36
CONECT   28   29   29   30
CONECT   30   31   83
CONECT   31   32   84   85
CONECT   32   33   34   86
CONECT   33   87
CONECT   34   35   88   89
CONECT   35   90
CONECT   36   37
CONECT   38   39   39   61
CONECT   39   40   41
CONECT   41   42   50   50
CONECT   42   43   43   44
CONECT   44   45   91
CONECT   45   46   92   93
CONECT   46   47   48   94
CONECT   47   95
CONECT   48   49   96   97
CONECT   49   98
CONECT   50   51   52
CONECT   52   53   61   61
CONECT   53   54   54   55
CONECT   55   56   99
CONECT   56   57  100  101
CONECT   57   58   59  102
CONECT   58  103
CONECT   59   60  104  105
CONECT   60  106
CONECT   61   62
END

HMDB0015379
     RDKit          3D
Iodixanol
106107  0  0  0  0  0  0  0  0999 V2000
    0.3990   -2.2926   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -1.8576   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.5058   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -0.7114   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.1098    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.5230    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.1544    2.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.6434    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.0367    2.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -2.5134    2.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -3.4490    3.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -2.9282    1.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.3359    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.0286    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -2.8344    3.6559 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -0.4639    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.3117    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -0.8890    1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -2.6080    1.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434   -3.4556    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -4.7488    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810   -4.6015   -0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -5.8148    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -5.5524    1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    0.8596    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    1.6516    0.9877 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    1.5979    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    3.0111    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    3.5144    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    3.8839    2.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    5.2959    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    6.0580    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    7.4237    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334    5.6944    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    6.5270    2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    0.9900    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    2.2740    2.7340 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.2862   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -0.8801   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -2.6271    0.7950 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.4489   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -1.2058   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -2.3950   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7485   -0.8392   -0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330   -1.7672   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7186   -2.9845   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -2.5717   -2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -3.9366   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8636   -4.4209    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    0.6493   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899    1.3640   -2.6960 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    1.3399   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    2.5200   -2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    3.2580   -2.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.8449   -3.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    4.0565   -4.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    4.2458   -5.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    4.3600   -4.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    3.0607   -6.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    2.8335   -7.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    0.8361   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    1.7837   -1.8599 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -2.0541   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -1.7869    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -3.3664   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.0427    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070    1.0094    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -1.7034    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    0.0267    3.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.2424    3.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.4376    4.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -4.4447    3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -3.6499    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -3.1212    4.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -2.9116    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -3.6912    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -2.9075    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -5.1731   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -5.3649   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -6.8175    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -5.8682    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -5.1911    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    3.5137    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    5.7563    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    5.3962    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593    5.9567    3.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    7.9483    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    5.8857    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398    4.6441    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    6.9230    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341    0.0858   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8183   -1.2808   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6677   -2.0243    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8011   -3.5633   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7631   -2.6857   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8531   -3.3844   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8214   -4.7703   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4022   -3.8641    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    2.3011   -4.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    4.0207   -5.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    4.8757   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    5.1584   -6.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    4.9046   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.1285   -5.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.2705   -7.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    1.8567   -7.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,5'-((2-Hydroxytrimethylene)bis(acetylimino))bis(N,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)	ChEBI
Iodixanolum	ChEBI
Visipaque	Kegg
Indixanol	HMDB
Visipaque unique softpac	HMDB
Iodixanol-320	HMDB
Contrast media 2-5410-3	HMDB

Chemical Formula

C₃₅H₄₄I₆N₆O₁₅

Average Molecular Weight

1550.1819

Monoisotopic Molecular Weight

1549.713275288

IUPAC Name

5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Traditional Name

iodixanol

CAS Registry Number

92339-11-2

SMILES

CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

InChI Identifier

InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)

InChI Key

NBQNWMBBSKPBAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
O-haloacetanilide
P-haloacetanilide
Haloacetanilide
Acetanilide
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Anilide
Benzoyl
Iodobenzene
Halobenzene
Aryl iodide
Aryl halide
Vinylogous halide
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Organoiodide
Organohalogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:31705 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.18 g/L	Not Available
LogP	0.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-2.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.43	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	339.09 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	277.16 m³·mol⁻¹	ChemAxon
Polarizability	111.45 Å³	ChemAxon
Number of Rings	2	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]+	325.31	30932474
DeepCCS	[M-H]-	323.141	30932474
DeepCCS	[M-2H]-	356.377	30932474
DeepCCS	[M+Na]+	331.159	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodixanol 10V, Positive-QTOF	splash10-0uec-2000390000-dab153d44cd2ac2ab05a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodixanol 20V, Positive-QTOF	splash10-0006-5000950100-b68b59f40f88030de700	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodixanol 40V, Positive-QTOF	splash10-0596-4000911200-52a8f1a1197c2f94b403	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodixanol 10V, Negative-QTOF	splash10-000t-0000290000-6a45be07161429453b4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodixanol 20V, Negative-QTOF	splash10-06s7-2200690280-335d9947f540f44b80c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodixanol 40V, Negative-QTOF	splash10-00ke-8202916810-b93d04b5c55a6d9d03b5	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01249	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01249	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01249

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iodixanol

METLIN ID

Not Available

PubChem Compound

3724

PDB ID

Not Available

ChEBI ID

31705

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

Spencer CM, Goa KL: Iodixanol. A review of its pharmacodynamic and pharmacokinetic properties and diagnostic use as an x-ray contrast medium. Drugs. 1996 Dec;52(6):899-927. [PubMed:8957160 ]
McCullough PA: Renal safety of iodixanol. Expert Rev Cardiovasc Ther. 2006 Sep;4(5):655-61. [PubMed:17081087 ]

Showing metabocard for Iodixanol (HMDB0015379)

MOL for HMDB0015379 (Iodixanol)

3D MOL for HMDB0015379 (Iodixanol)

3D SDF for HMDB0015379 (Iodixanol)

3D-SDF for HMDB0015379 (Iodixanol)

PDB for HMDB0015379 (Iodixanol)

3D PDB for HMDB0015379 (Iodixanol)

SMILES for HMDB0015379 (Iodixanol)

INCHI for HMDB0015379 (Iodixanol)

Structure for HMDB0015379 (Iodixanol)

3D Structure for HMDB0015379 (Iodixanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra