Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:04:53 UTC

Update Date

2021-09-26 23:06:46 UTC

HMDB ID

HMDB0253508

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iobitridol

Description

Iobitridol 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. Iobitridol is an extremely weak basic (essentially neutral) compound (based on its pKa). A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iobitridol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iobitridol 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


  Mrv1652306031608552D          

 35 35  0  0  0  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  4  0  0  0
 24 18  2  0  0  0  0
 25  1  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26  2  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 20  2  0  0  0  0
M  END

HMDB0253508
     RDKit          3D
Iobitridol
 63 63  0  0  0  0  0  0  0  0999 V2000
   -2.8934   -2.4342   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.3000   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -2.9459    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -2.0041    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -1.6503   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969   -2.7675    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -3.8950    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -1.5487    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.4564    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.8628    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.4394   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.4102   -0.2048 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.1250   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    2.4709   -1.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    3.4528   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    3.2567    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    4.8189   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    5.7365   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    5.2250   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    5.4547   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    5.5026    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.4593   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.5072   -1.4430 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.8399   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719   -1.4991   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -2.1238   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.4927    0.7154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.7687    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -2.2029    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.3503    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.9526   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -2.0633    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.4976    1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.4886    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.4714    0.8040 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.6859   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -3.3198   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -1.5241   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -3.8369   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -3.3416    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.0834    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -1.3018   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5777   -2.1088    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589   -3.1003    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -3.7769   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    3.4070    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    4.8630   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    6.7552   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    5.8316    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    5.0309   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    4.8385   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    6.4877   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    6.2344    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -1.4717    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.0658    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.1383    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -3.1107   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -2.5407    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.4826    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -0.1347   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -2.9622   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -1.3851   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -3.3199    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 24 34  2  0
 34 35  1  0
 34 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
M  END


  Mrv1652306031608552D          

 35 35  0  0  0  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  4  0  0  0
 24 18  2  0  0  0  0
 25  1  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26  2  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253508

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)

> <INCHI_KEY>
YLPBXIKWXNRACS-UHFFFAOYSA-N

> <FORMULA>
C20H28I3N3O9

> <MOLECULAR_WEIGHT>
835.169

> <EXACT_MASS>
834.89596

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
61.718636377336004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3,5-bis[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}-3-hydroxy-2-(hydroxymethyl)propanimidic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-0.6376629559999998

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.66648154332761

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.412179791234964

> <JCHEM_PKA_STRONGEST_BASIC>
-0.772952159018144

> <JCHEM_POLAR_SURFACE_AREA>
194.58999999999997

> <JCHEM_REFRACTIVITY>
156.7676000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iobitridol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253508
     RDKit          3D
Iobitridol
 63 63  0  0  0  0  0  0  0  0999 V2000
   -2.8934   -2.4342   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.3000   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -2.9459    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -2.0041    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -1.6503   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969   -2.7675    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -3.8950    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -1.5487    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.4564    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.8628    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.4394   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.4102   -0.2048 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.1250   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    2.4709   -1.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    3.4528   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    3.2567    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    4.8189   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    5.7365   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    5.2250   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    5.4547   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    5.5026    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.4593   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.5072   -1.4430 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.8399   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719   -1.4991   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -2.1238   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.4927    0.7154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.7687    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -2.2029    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.3503    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.9526   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -2.0633    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.4976    1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.4886    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.4714    0.8040 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.6859   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -3.3198   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -1.5241   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -3.8369   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -3.3416    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.0834    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -1.3018   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5777   -2.1088    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589   -3.1003    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -3.7769   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    3.4070    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    4.8630   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    6.7552   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    5.8316    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    5.0309   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    4.8385   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    6.4877   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    6.2344    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -1.4717    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.0658    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.1383    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -3.1107   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -2.5407    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.4826    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -0.1347   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -2.9622   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -1.3851   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -3.3199    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 24 34  2  0
 34 35  1  0
 34 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  I   UNK     0      17.338   0.770   0.000  0.00  0.00           I+0
HETATM   22  I   UNK     0      20.005  -3.850   0.000  0.00  0.00           I+0
HETATM   23  I   UNK     0      14.670  -3.850   0.000  0.00  0.00           I+0
HETATM   24  N   UNK     0      17.338  -5.390   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      21.339  -1.540   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      13.337  -1.540   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      26.674  -1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      20.005   0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   10   25                                                       
CONECT    4   11   26                                                       
CONECT    5    9   27                                                       
CONECT    6    9   28                                                       
CONECT    7   10   29                                                       
CONECT    8   11   30                                                       
CONECT    9    5    6   18                                                  
CONECT   10    3    7   31                                                  
CONECT   11    4    8   32                                                  
CONECT   12   14   15   19                                                  
CONECT   13   14   16   20                                                  
CONECT   14   12   13   21                                                  
CONECT   15   12   17   22                                                  
CONECT   16   13   17   23                                                  
CONECT   17   15   16   24                                                  
CONECT   18    9   24   33                                                  
CONECT   19   12   25   34                                                  
CONECT   20   13   26   35                                                  
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17   18                                                       
CONECT   25    1    3   19                                                  
CONECT   26    2    4   20                                                  
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0253508
HETATM    1  C1  UNL     1      -2.893  -2.434  -1.529  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.136  -2.300  -0.115  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.282  -2.946   0.460  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.494  -2.004   0.424  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.793  -1.650  -0.890  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.697  -2.768   0.965  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.896  -3.895   0.175  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.258  -1.549   0.670  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.513  -1.456   1.923  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.082  -0.863   0.191  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.144   0.439  -0.248  1.00  0.00           C  
HETATM   12  I1  UNL     1      -2.997   1.410  -0.205  1.00  0.00           I  
HETATM   13  C8  UNL     1      -0.040   1.125  -0.713  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.106   2.471  -1.166  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.420   3.453  -0.391  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.713   3.257   0.931  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.465   4.819  -0.943  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.527   5.736  -0.217  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.814   5.225  -0.374  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.840   5.455  -0.733  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.091   5.503   0.642  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.184   0.459  -0.733  1.00  0.00           C  
HETATM   23  I2  UNL     1       2.876   1.507  -1.443  1.00  0.00           I  
HETATM   24  C14 UNL     1       1.287  -0.840  -0.303  1.00  0.00           C  
HETATM   25  C15 UNL     1       2.572  -1.499  -0.339  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.870  -2.124  -1.395  1.00  0.00           O  
HETATM   27  N3  UNL     1       3.502  -1.493   0.715  1.00  0.00           N  
HETATM   28  C16 UNL     1       3.225  -0.769   1.966  1.00  0.00           C  
HETATM   29  C17 UNL     1       4.755  -2.203   0.647  1.00  0.00           C  
HETATM   30  C18 UNL     1       5.833  -1.350   0.076  1.00  0.00           C  
HETATM   31  O8  UNL     1       5.512  -0.953  -1.216  1.00  0.00           O  
HETATM   32  C19 UNL     1       7.168  -2.063   0.007  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.557  -2.498   1.295  1.00  0.00           O  
HETATM   34  C20 UNL     1       0.140  -1.489   0.157  1.00  0.00           C  
HETATM   35  I3  UNL     1       0.338  -3.471   0.804  1.00  0.00           I  
HETATM   36  H1  UNL     1      -3.833  -2.686  -2.098  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.237  -3.320  -1.663  1.00  0.00           H  
HETATM   38  H3  UNL     1      -2.488  -1.524  -2.001  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.548  -3.837  -0.182  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.120  -3.342   1.463  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.303  -1.083   0.976  1.00  0.00           H  
HETATM   42  H7  UNL     1      -6.720  -1.302  -0.895  1.00  0.00           H  
HETATM   43  H8  UNL     1      -7.578  -2.109   0.816  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.559  -3.100   1.998  1.00  0.00           H  
HETATM   45  H10 UNL     1      -6.556  -3.777  -0.752  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.065   3.407   1.697  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.253   4.863  -2.031  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.493   6.755  -0.645  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.261   5.832   0.849  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.922   5.031  -1.359  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.595   4.839  -1.230  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.765   6.488  -1.111  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.704   6.234   0.884  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.041  -1.472   2.790  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.374  -0.066   1.829  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.096  -0.138   2.253  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.648  -3.111  -0.017  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.035  -2.541   1.682  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.980  -0.483   0.755  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.008  -0.135  -1.428  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.070  -2.962  -0.638  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.972  -1.385  -0.326  1.00  0.00           H  
HETATM   63  H28 UNL     1       8.127  -3.320   1.166  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    8
CONECT    3    4   39   40
CONECT    4    5    6   41
CONECT    5   42
CONECT    6    7   43   44
CONECT    7   45
CONECT    8    9    9   10
CONECT   10   11   11   34
CONECT   11   12   13
CONECT   13   14   22   22
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   46
CONECT   17   18   20   47
CONECT   18   19   48   49
CONECT   19   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   24
CONECT   24   25   34   34
CONECT   25   26   26   27
CONECT   27   28   29
CONECT   28   54   55   56
CONECT   29   30   57   58
CONECT   30   31   32   59
CONECT   31   60
CONECT   32   33   61   62
CONECT   33   63
CONECT   34   35
END

HMDB0253508
     RDKit          3D
Iobitridol
 63 63  0  0  0  0  0  0  0  0999 V2000
   -2.8934   -2.4342   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.3000   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -2.9459    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -2.0041    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -1.6503   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969   -2.7675    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -3.8950    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -1.5487    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.4564    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.8628    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.4394   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.4102   -0.2048 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.1250   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    2.4709   -1.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    3.4528   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    3.2567    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    4.8189   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    5.7365   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    5.2250   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    5.4547   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    5.5026    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.4593   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.5072   -1.4430 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.8399   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719   -1.4991   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -2.1238   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.4927    0.7154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.7687    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -2.2029    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.3503    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.9526   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -2.0633    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.4976    1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.4886    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.4714    0.8040 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.6859   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -3.3198   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -1.5241   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -3.8369   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -3.3416    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.0834    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -1.3018   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5777   -2.1088    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589   -3.1003    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -3.7769   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    3.4070    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    4.8630   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    6.7552   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    5.8316    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    5.0309   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    4.8385   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    6.4877   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    6.2344    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -1.4717    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.0658    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.1383    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -3.1107   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -2.5407    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.4826    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -0.1347   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -2.9622   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -1.3851   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -3.3199    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 24 34  2  0
 34 35  1  0
 34 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N'-bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,n'-dimethylisophthalamide	ChEBI
5-(3-Hydroxy-2-hydroxymethylpropionamido)-N,n'-dimethyl-N,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide	MeSH
Xenetix	MeSH
N-{3,5-bis[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}-3-hydroxy-2-(hydroxymethyl)propanimidate	Generator

Chemical Formula

C₂₀H₂₈I₃N₃O₉

Average Molecular Weight

835.169

Monoisotopic Molecular Weight

834.89596

IUPAC Name

N-{3,5-bis[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}-3-hydroxy-2-(hydroxymethyl)propanimidic acid

Traditional Name

iobitridol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)

InChI Key

YLPBXIKWXNRACS-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

4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzamide
Benzoyl
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Tertiary carboxylic acid amide
Carboxamide group
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:31701 )
benzenedicarboxamide (CHEBI:31701 )
hexol (CHEBI:31701 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-0.64	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	156.77 m³·mol⁻¹	ChemAxon
Polarizability	61.72 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]+	227.872	30932474
DeepCCS	[M-H]-	225.514	30932474
DeepCCS	[M-2H]-	258.398	30932474
DeepCCS	[M+Na]+	233.965	30932474
AllCCS	[M+H]+	223.4	32859911
AllCCS	[M+H-H2O]+	223.4	32859911
AllCCS	[M+NH4]+	223.4	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	259.3	32859911
AllCCS	[M+Na-2H]-	262.8	32859911
AllCCS	[M+HCOO]-	266.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iobitridol	CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(N=C(O)C(CO)CO)=C1I	4777.0	Standard polar	33892256
Iobitridol	CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(N=C(O)C(CO)CO)=C1I	3189.3	Standard non polar	33892256
Iobitridol	CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(N=C(O)C(CO)CO)=C1I	5292.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-00lr-0000001930-8a8442d7b6ab18ff13e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-000i-0010004190-b1bf60e03ae2a0954784	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0udi-0001907000-fe9964ad86b4f06e4b66	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0udl-0025910000-f99bef04d2b15a84b61c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-02mu-0695000000-62aff53728c072b75c0d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0mbi-0941000000-f370ded530a0fb021596	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0w29-0920000000-2864a92f92a95eae6336	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-000i-0010003190-4318fba3a915b5afb5e1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0udi-0000906000-d07b5a9bc2d4a12aff88	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0udi-0035910000-0e3b349bde4e05f98287	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0079-0797100000-2bd8fcb743a30f317917	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-022i-0940000000-3e41429ba1f6d9cd99b9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-0w90-0920000000-ee3517d718393493f344	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol LC-ESI-ITFT , positive-QTOF	splash10-00lr-0000001930-6ebd6829b69d74f40d9c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol 15V, Positive-QTOF	splash10-000i-0010003190-4318fba3a915b5afb5e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol 30V, Positive-QTOF	splash10-0udi-0001907000-fe9964ad86b4f06e4b66	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol 35V, Positive-QTOF	splash10-00lr-0000001930-64e1bd6723a538b642de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol 15V, Positive-QTOF	splash10-000i-0010004190-b1bf60e03ae2a0954784	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iobitridol 35V, Positive-QTOF	splash10-00lr-0000001930-73110064bd34529e9489	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iobitridol 10V, Positive-QTOF	splash10-00kr-1100000590-c6941171010c3d3350b6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iobitridol 20V, Positive-QTOF	splash10-0ku2-5200000920-8e60207d5b59329f9768	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iobitridol 40V, Positive-QTOF	splash10-0a4i-8200008900-965e5ba098d3267b189a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iobitridol 10V, Negative-QTOF	splash10-00lr-0200000190-1b4eb345c32245ecc386	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iobitridol 20V, Negative-QTOF	splash10-0kur-4900000760-2a4e211cc14e221fde27	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iobitridol 40V, Negative-QTOF	splash10-066u-9700001200-9d3bfd0de766d50fc000	2017-07-26	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

DB12407

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iobitridol

METLIN ID

Not Available

PubChem Compound

65985

PDB ID

Not Available

ChEBI ID

31701

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 Iobitridol (HMDB0253508)

MOL for HMDB0253508 (Iobitridol)

3D MOL for HMDB0253508 (Iobitridol)

3D SDF for HMDB0253508 (Iobitridol)

3D-SDF for HMDB0253508 (Iobitridol)

PDB for HMDB0253508 (Iobitridol)

3D PDB for HMDB0253508 (Iobitridol)

SMILES for HMDB0253508 (Iobitridol)

INCHI for HMDB0253508 (Iobitridol)

Structure for HMDB0253508 (Iobitridol)

3D Structure for HMDB0253508 (Iobitridol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra