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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:13:56 UTC

Update Date

2021-09-26 23:06:49 UTC

HMDB ID

HMDB0253541

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iomeprol

Description

Iomeprol, also known as iomeron 300 or imeron, 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. Iomeprol is a moderately basic 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 glycoloyl(methyl)amino group at the 5-position. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iomeprol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iomeprol 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

  Mrv1572004221606342D          

 31 31  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  4  0  0  0
 21 16  2  0  0  0  0
 22  3  1  4  0  0  0
 22 17  2  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24  4  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  2  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
M  END

HMDB0253541
     RDKit          3D
Iomeprol
 53 53  0  0  0  0  0  0  0  0999 V2000
    0.7512    4.0179    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.8387    0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    4.8916   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    4.6907   -1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    6.2695    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    7.1436   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    2.5260    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    2.0036    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.2787    1.4366 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.7315    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.1953    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.0370    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.9813   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.7356   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -2.4043    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -1.5784    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.5110    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -2.9470    1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.0490   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -2.0110   -1.1563 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.4856   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.3433   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.1616   -1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.5258   -1.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -2.4233   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -2.8136   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -3.4436   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -3.7845   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -4.9458   -2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.7696   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    2.5420   -0.4688 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.8869    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    3.1248    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    4.0875    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    6.3208    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    6.5672    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    7.0616   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    0.9261    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -2.5816   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -1.1856   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -2.9816    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.7781    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -4.1170    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -4.1558    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -3.5821    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.4399   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -1.9033   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -3.3125   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.9057   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -4.0264   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -4.0740   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -3.2937   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -5.6029   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 10 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 21 30  2  0
 30 31  1  0
 30  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
M  END

  Mrv1572004221606342D          

 31 31  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  4  0  0  0
 21 16  2  0  0  0  0
 22  3  1  4  0  0  0
 22 17  2  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24  4  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  2  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253541

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)

> <INCHI_KEY>
NJKDOADNQSYQEV-UHFFFAOYSA-N

> <FORMULA>
C17H22I3N3O8

> <MOLECULAR_WEIGHT>
777.089

> <EXACT_MASS>
776.8541

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
55.19336305888061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-N-methylacetamido)-2,4,6-triiodobenzene-1,3-dicarboximidic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
0.19157470700000007

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.603227655290459

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.64879060415644

> <JCHEM_PKA_STRONGEST_BASIC>
2.5299256738220013

> <JCHEM_POLAR_SURFACE_AREA>
186.64

> <JCHEM_REFRACTIVITY>
139.32980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iomeron

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253541
     RDKit          3D
Iomeprol
 53 53  0  0  0  0  0  0  0  0999 V2000
    0.7512    4.0179    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.8387    0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    4.8916   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    4.6907   -1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    6.2695    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    7.1436   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    2.5260    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    2.0036    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.2787    1.4366 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.7315    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.1953    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.0370    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.9813   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.7356   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -2.4043    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -1.5784    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.5110    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -2.9470    1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.0490   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -2.0110   -1.1563 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.4856   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.3433   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.1616   -1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.5258   -1.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -2.4233   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -2.8136   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -3.4436   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -3.7845   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -4.9458   -2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.7696   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    2.5420   -0.4688 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.8869    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    3.1248    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    4.0875    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    6.3208    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    6.5672    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    7.0616   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    0.9261    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -2.5816   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -1.1856   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -2.9816    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.7781    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -4.1170    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -4.1558    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -3.5821    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.4399   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -1.9033   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -3.3125   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.9057   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -4.0264   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -4.0740   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -3.2937   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -5.6029   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 10 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 21 30  2  0
 30 31  1  0
 30  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM   19  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM   20  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   21  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    7   21                                                       
CONECT    3    8   22                                                       
CONECT    4    7   24                                                       
CONECT    5    8   25                                                       
CONECT    6    9   26                                                       
CONECT    7    2    4   27                                                  
CONECT    8    3    5   28                                                  
CONECT    9    6   23   29                                                  
CONECT   10   12   13   16                                                  
CONECT   11   12   14   17                                                  
CONECT   12   10   11   18                                                  
CONECT   13   10   15   19                                                  
CONECT   14   11   15   20                                                  
CONECT   15   13   14   23                                                  
CONECT   16   10   21   30                                                  
CONECT   17   11   22   31                                                  
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21    2   16                                                       
CONECT   22    3   17                                                       
CONECT   23    1    9   15                                                  
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0253541
HETATM    1  C1  UNL     1       0.751   4.018   2.225  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.492   3.839   0.801  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.569   4.892  -0.123  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.336   4.691  -1.340  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.925   6.270   0.300  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.938   7.144  -0.784  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.151   2.526   0.373  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.136   2.004   0.536  1.00  0.00           C  
HETATM    9  I1  UNL     1      -2.540   3.279   1.437  1.00  0.00           I  
HETATM   10  C6  UNL     1      -1.429   0.731   0.114  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.798   0.195   0.290  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.728   1.037   0.878  1.00  0.00           O  
HETATM   13  N2  UNL     1      -3.066  -0.981  -0.093  1.00  0.00           N  
HETATM   14  C8  UNL     1      -4.253  -1.736  -0.054  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.612  -2.404   1.233  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.815  -1.578   2.308  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.612  -3.511   1.598  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.399  -2.947   1.995  1.00  0.00           O  
HETATM   19  C11 UNL     1      -0.457  -0.049  -0.478  1.00  0.00           C  
HETATM   20  I2  UNL     1      -0.895  -2.011  -1.156  1.00  0.00           I  
HETATM   21  C12 UNL     1       0.809   0.486  -0.630  1.00  0.00           C  
HETATM   22  C13 UNL     1       1.823  -0.343  -1.253  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.095   0.162  -1.422  1.00  0.00           O  
HETATM   24  N3  UNL     1       1.531  -1.526  -1.638  1.00  0.00           N  
HETATM   25  C14 UNL     1       2.472  -2.423  -2.267  1.00  0.00           C  
HETATM   26  C15 UNL     1       3.502  -2.814  -1.239  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.838  -3.444  -0.176  1.00  0.00           O  
HETATM   28  C16 UNL     1       4.519  -3.785  -1.807  1.00  0.00           C  
HETATM   29  O8  UNL     1       3.916  -4.946  -2.275  1.00  0.00           O  
HETATM   30  C17 UNL     1       1.137   1.770  -0.213  1.00  0.00           C  
HETATM   31  I3  UNL     1       3.094   2.542  -0.469  1.00  0.00           I  
HETATM   32  H1  UNL     1       1.419   4.887   2.411  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.287   3.125   2.598  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.213   4.088   2.780  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.919   6.321   0.788  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.125   6.567   1.036  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.822   7.062  -1.217  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.918   0.926   1.858  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.124  -2.582  -0.802  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.145  -1.186  -0.467  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.566  -2.982   1.031  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.217  -1.778   3.057  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.069  -4.117   2.395  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.392  -4.156   0.736  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.667  -3.582   1.968  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.389   0.440  -2.366  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.917  -1.903  -3.137  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.886  -3.313  -2.594  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.007  -1.906  -0.866  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.144  -4.026  -0.614  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.268  -4.074  -1.050  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.042  -3.294  -2.677  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.928  -5.603  -1.537  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    7
CONECT    3    4    4    5
CONECT    5    6   35   36
CONECT    6   37
CONECT    7    8    8   30
CONECT    8    9   10
CONECT   10   11   19   19
CONECT   11   12   13   13
CONECT   12   38
CONECT   13   14
CONECT   14   15   39   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   43   44
CONECT   18   45
CONECT   19   20   21
CONECT   21   22   30   30
CONECT   22   23   24   24
CONECT   23   46
CONECT   24   25
CONECT   25   26   47   48
CONECT   26   27   28   49
CONECT   27   50
CONECT   28   29   51   52
CONECT   29   53
CONECT   30   31
END

HMDB0253541
     RDKit          3D
Iomeprol
 53 53  0  0  0  0  0  0  0  0999 V2000
    0.7512    4.0179    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.8387    0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    4.8916   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    4.6907   -1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    6.2695    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    7.1436   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    2.5260    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    2.0036    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.2787    1.4366 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.7315    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.1953    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.0370    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.9813   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.7356   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -2.4043    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -1.5784    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.5110    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -2.9470    1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.0490   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -2.0110   -1.1563 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.4856   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.3433   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.1616   -1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.5258   -1.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -2.4233   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -2.8136   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -3.4436   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -3.7845   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -4.9458   -2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.7696   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    2.5420   -0.4688 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.8869    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    3.1248    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    4.0875    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    6.3208    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    6.5672    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    7.0616   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    0.9261    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -2.5816   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -1.1856   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -2.9816    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.7781    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -4.1170    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -4.1558    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -3.5821    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.4399   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -1.9033   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -3.3125   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.9057   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -4.0264   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -4.0740   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -3.2937   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -5.6029   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 10 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 21 30  2  0
 30 31  1  0
 30  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Iomeprolum	ChEBI
N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(N-methylglycolamido)isophthalamide	ChEBI
Iomeron 300	Kegg
Iomeprol 350	MeSH
Imeron	MeSH
Iomeprol 400	MeSH
Iomeron	MeSH
Iomeprol	MeSH

Chemical Formula

C₁₇H₂₂I₃N₃O₈

Average Molecular Weight

777.089

Monoisotopic Molecular Weight

776.8541

IUPAC Name

N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-N-methylacetamido)-2,4,6-triiodobenzene-1,3-dicarboximidic acid

Traditional Name

iomeron

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:31710 )
benzenedicarboxamide (CHEBI:31710 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253541)

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	-1.8	ALOGPS
logP	0.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	2.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.64 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.33 m³·mol⁻¹	ChemAxon
Polarizability	55.19 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]+	219.089	30932474
DeepCCS	[M-H]-	216.731	30932474
DeepCCS	[M-2H]-	250.264	30932474
DeepCCS	[M+Na]+	225.491	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	213.8	32859911
AllCCS	[M+NH4]+	214.5	32859911
AllCCS	[M+Na]+	214.5	32859911
AllCCS	[M-H]-	240.9	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	247.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iomeprol	CN(C(=O)CO)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I	5682.9	Standard polar	33892256
Iomeprol	CN(C(=O)CO)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I	3719.0	Standard non polar	33892256
Iomeprol	CN(C(=O)CO)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I	4894.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iomeprol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0a4r-0000049400-095b92c1913741b28ec8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0a70-1010087900-3dc75b93e1362296e3f8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0udi-0000910000-c35ce58fc36bb85b484d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0udi-0035900000-49c23bf3a3d5d162933d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-000i-0292100000-375b1826ba908dc52d29	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-000i-0690000000-50134c01bd57ba254445	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-00kr-2940000000-a5e43bfc64d945f0572a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0550-1000098800-25479ede47fc75d0ac1c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0udi-0000910000-65a46359f46983d35c74	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0udi-0035900000-8e28e0e3a2feef5a7170	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-000i-0292100000-5a987cc5321ffde2e24a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-000i-0690000000-2750b90b0b7508df5468	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-052r-2950000000-b08506fd442ea327e637	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol LC-ESI-ITFT , positive-QTOF	splash10-0a4r-0000049400-0c093cc1d48dbca685c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol 30V, Positive-QTOF	splash10-0udi-0000910000-31006f049ca44533e465	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol 35V, Positive-QTOF	splash10-0a4r-0000049400-73f82c76c59388332849	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol 15V, Positive-QTOF	splash10-0a70-1010087900-3dc75b93e1362296e3f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol 35V, Positive-QTOF	splash10-0a4r-0000049400-4bbb74f75fe3bfd02e77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iomeprol 30V, Positive-QTOF	splash10-0udi-0000910000-55780250fbabae603541	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iomeprol 10V, Positive-QTOF	splash10-004i-2000001900-bbbfaf5018f31873d661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iomeprol 20V, Positive-QTOF	splash10-054o-9000004600-dbdfd6345552eee51eef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iomeprol 40V, Positive-QTOF	splash10-0kdl-5000019100-6d03afd862f297d2c483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iomeprol 10V, Negative-QTOF	splash10-004i-0000001900-353ebfdf079cbf70364d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iomeprol 20V, Negative-QTOF	splash10-0573-6100003900-b534ffcf94a0cad810e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iomeprol 40V, Negative-QTOF	splash10-0006-9200008100-38f54de7c9ae4b104d5d	2016-08-03	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

DB11705

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

Iomeprol

METLIN ID

Not Available

PubChem Compound

3731

PDB ID

Not Available

ChEBI ID

31710

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 Iomeprol (HMDB0253541)

MOL for HMDB0253541 (Iomeprol)

3D MOL for HMDB0253541 (Iomeprol)

3D SDF for HMDB0253541 (Iomeprol)

3D-SDF for HMDB0253541 (Iomeprol)

PDB for HMDB0253541 (Iomeprol)

3D PDB for HMDB0253541 (Iomeprol)

SMILES for HMDB0253541 (Iomeprol)

INCHI for HMDB0253541 (Iomeprol)

Structure for HMDB0253541 (Iomeprol)

3D Structure for HMDB0253541 (Iomeprol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra