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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:47:23 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041910

Secondary Accession Numbers

HMDB41910

Metabolite Identification

Common Name

Iopromide

Description

Iopromide, also known as ultravist or iopromidum, belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review a significant number of articles have been published on Iopromide.

Structure

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

  Mrv0541 09131211472D          

 32 32  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    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
   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   -3.3000    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
   10.7171   -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
   11.4315   -0.8250    0.0000 N   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
    7.1447   -0.8250    0.0000 N   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
   10.7171   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  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 15  1  0  0  0  0
 22  3  1  4  0  0  0
 22 17  2  0  0  0  0
 23 10  2  0  0  0  0
 23 16  1  4  0  0  0
 24  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32  2  1  0  0  0  0
 32  7  1  0  0  0  0
M  END

HMDB0041910
     RDKit          3D
Iopromide
 56 56  0  0  0  0  0  0  0  0999 V2000
    1.7318    7.0953    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    5.7103    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    5.2149    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    3.7377    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    3.0209    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.0613    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.6469   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.9151    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    1.9179    1.4694 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -0.4872    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.1664    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.4726    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.4628    0.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -1.1410   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197   -1.9605    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -3.4013    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -3.4567    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -4.1516    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -4.2834    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.1165   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -3.2204   -0.4068 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.3850   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -1.0943   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.4760   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.4819   -2.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -1.2108   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -1.4336   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -2.1257   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -0.1945   -1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.6823   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    0.9868   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    2.1652   -1.6037 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    7.4075   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    7.4791    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    7.5131   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    5.6646    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    5.5612    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.4764    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -0.2320   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -1.9697   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -0.9567   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -1.4541    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.4755    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -3.9212    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1044   -3.3230    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -5.1337    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -3.5686    2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -5.2111    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -3.1073   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -0.6949   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -2.2190   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -2.1225   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -1.5620    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -0.4255   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3383   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.5046    0.0980 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
 31  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

  Mrv0541 09131211472D          

 32 32  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    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
   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   -3.3000    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
   10.7171   -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
   11.4315   -0.8250    0.0000 N   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
    7.1447   -0.8250    0.0000 N   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
   10.7171   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  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 15  1  0  0  0  0
 22  3  1  4  0  0  0
 22 17  2  0  0  0  0
 23 10  2  0  0  0  0
 23 16  1  4  0  0  0
 24  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32  2  1  0  0  0  0
 32  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041910

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)

> <INCHI_KEY>
DGAIEPBNLOQYER-UHFFFAOYSA-N

> <FORMULA>
C18H24I3N3O8

> <MOLECULAR_WEIGHT>
791.1119

> <EXACT_MASS>
790.869745019

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.65123665262324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
1.1021637509999997

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.119574052030399

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.229583816105648

> <JCHEM_PKA_STRONGEST_BASIC>
2.1903444051459284

> <JCHEM_POLAR_SURFACE_AREA>
175.64

> <JCHEM_REFRACTIVITY>
146.0952000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proscope

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041910
     RDKit          3D
Iopromide
 56 56  0  0  0  0  0  0  0  0999 V2000
    1.7318    7.0953    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    5.7103    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    5.2149    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    3.7377    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    3.0209    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.0613    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.6469   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.9151    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    1.9179    1.4694 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -0.4872    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.1664    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.4726    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.4628    0.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -1.1410   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197   -1.9605    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -3.4013    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -3.4567    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -4.1516    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -4.2834    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.1165   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -3.2204   -0.4068 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.3850   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -1.0943   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.4760   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.4819   -2.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -1.2108   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -1.4336   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -2.1257   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -0.1945   -1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.6823   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    0.9868   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    2.1652   -1.6037 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    7.4075   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    7.4791    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    7.5131   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    5.6646    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    5.5612    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.4764    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -0.2320   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -1.9697   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -0.9567   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -1.4541    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.4755    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -3.9212    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1044   -3.3230    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -5.1337    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -3.5686    2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -5.2111    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -3.1073   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -0.6949   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -2.2190   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -2.1225   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -1.5620    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -0.4255   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3383   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.5046    0.0980 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
 31  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005 -10.010   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      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   19  I   UNK     0      17.338   0.770   0.000  0.00  0.00           I+0
HETATM   20  I   UNK     0      20.005  -3.850   0.000  0.00  0.00           I+0
HETATM   21  I   UNK     0      14.671  -3.850   0.000  0.00  0.00           I+0
HETATM   22  N   UNK     0      21.339  -1.540   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      17.338  -5.390   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.337  -1.540   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      26.674  -1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      20.005   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671   0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.005  -8.470   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   32                                                            
CONECT    3    8   22                                                       
CONECT    4    9   24                                                       
CONECT    5    8   25                                                       
CONECT    6    9   26                                                       
CONECT    7   10   32                                                       
CONECT    8    3    5   27                                                  
CONECT    9    4    6   28                                                  
CONECT   10    7   23   29                                                  
CONECT   11   13   14   17                                                  
CONECT   12   13   15   18                                                  
CONECT   13   11   12   19                                                  
CONECT   14   11   16   20                                                  
CONECT   15   12   16   21                                                  
CONECT   16   14   15   23                                                  
CONECT   17   11   22   30                                                  
CONECT   18   12   24   31                                                  
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    3   17                                                       
CONECT   23   10   16                                                       
CONECT   24    1    4   18                                                  
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32    2    7                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0041910
HETATM    1  C1  UNL     1       1.732   7.095   0.257  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.685   5.710   0.216  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.495   5.215   0.741  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.518   3.738   0.664  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.508   3.021   1.319  1.00  0.00           O  
HETATM    6  N1  UNL     1      -0.357   3.061   0.001  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.342   1.647  -0.077  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.356   0.915   0.486  1.00  0.00           C  
HETATM    9  I1  UNL     1      -2.938   1.918   1.469  1.00  0.00           I  
HETATM   10  C6  UNL     1      -1.344  -0.487   0.410  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.464  -1.166   1.033  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.343  -1.473   2.249  1.00  0.00           O  
HETATM   13  N2  UNL     1      -3.662  -1.463   0.296  1.00  0.00           N  
HETATM   14  C8  UNL     1      -3.687  -1.141  -1.146  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.820  -1.961   0.933  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.116  -3.401   1.049  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.424  -3.457   1.711  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.192  -4.152   1.968  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.937  -4.283   1.460  1.00  0.00           O  
HETATM   20  C12 UNL     1      -0.331  -1.116  -0.218  1.00  0.00           C  
HETATM   21  I2  UNL     1      -0.214  -3.220  -0.407  1.00  0.00           I  
HETATM   22  C13 UNL     1       0.721  -0.385  -0.804  1.00  0.00           C  
HETATM   23  C14 UNL     1       1.805  -1.094  -1.491  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.770  -2.476  -1.580  1.00  0.00           O  
HETATM   25  N3  UNL     1       2.807  -0.482  -2.029  1.00  0.00           N  
HETATM   26  C15 UNL     1       3.834  -1.211  -2.687  1.00  0.00           C  
HETATM   27  C16 UNL     1       5.100  -1.434  -1.914  1.00  0.00           C  
HETATM   28  O7  UNL     1       4.932  -2.126  -0.721  1.00  0.00           O  
HETATM   29  C17 UNL     1       5.923  -0.195  -1.704  1.00  0.00           C  
HETATM   30  O8  UNL     1       5.382   0.682  -0.786  1.00  0.00           O  
HETATM   31  C18 UNL     1       0.688   0.987  -0.718  1.00  0.00           C  
HETATM   32  I3  UNL     1       2.220   2.165  -1.604  1.00  0.00           I  
HETATM   33  H1  UNL     1       2.703   7.408  -0.176  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.576   7.479   1.280  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.949   7.513  -0.408  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.325   5.665   0.170  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.437   5.561   1.791  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.407   3.476   1.420  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.091  -0.232  -1.310  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.284  -1.970  -1.729  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.723  -0.957  -1.487  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.700  -1.454   0.413  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.918  -1.476   1.981  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.278  -3.921   0.107  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.104  -3.323   1.001  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.639  -5.134   2.266  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.162  -3.569   2.940  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.606  -5.211   1.463  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.453  -3.107  -1.210  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.111  -0.695  -3.638  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.457  -2.219  -3.044  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.792  -2.123  -2.523  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.662  -1.562   0.026  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.960  -0.425  -1.409  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.937   0.338  -2.692  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.792   0.505   0.098  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4   36   37
CONECT    4    5    6    6
CONECT    5   38
CONECT    6    7
CONECT    7    8    8   31
CONECT    8    9   10
CONECT   10   11   20   20
CONECT   11   12   12   13
CONECT   13   14   15
CONECT   14   39   40   41
CONECT   15   16   42   43
CONECT   16   17   18   44
CONECT   17   45
CONECT   18   19   46   47
CONECT   19   48
CONECT   20   21   22
CONECT   22   23   31   31
CONECT   23   24   25   25
CONECT   24   49
CONECT   25   26
CONECT   26   27   50   51
CONECT   27   28   29   52
CONECT   28   53
CONECT   29   30   54   55
CONECT   30   56
CONECT   31   32
END

HMDB0041910
     RDKit          3D
Iopromide
 56 56  0  0  0  0  0  0  0  0999 V2000
    1.7318    7.0953    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    5.7103    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    5.2149    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    3.7377    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    3.0209    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.0613    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.6469   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.9151    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    1.9179    1.4694 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -0.4872    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.1664    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.4726    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.4628    0.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -1.1410   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197   -1.9605    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -3.4013    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -3.4567    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -4.1516    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -4.2834    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.1165   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -3.2204   -0.4068 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.3850   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -1.0943   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.4760   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.4819   -2.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -1.2108   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -1.4336   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -2.1257   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -0.1945   -1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.6823   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    0.9868   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    2.1652   -1.6037 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    7.4075   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    7.4791    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    7.5131   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    5.6646    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    5.5612    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.4764    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -0.2320   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -1.9697   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -0.9567   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -1.4541    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.4755    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -3.9212    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1044   -3.3230    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -5.1337    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -3.5686    2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -5.2111    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -3.1073   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -0.6949   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -2.2190   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -2.1225   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -1.5620    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -0.4255   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3383   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.5046    0.0980 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
 31  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Iopromida	ChEBI
Iopromidum	ChEBI
N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N-methylisophthalamide	ChEBI
Ultravist	ChEBI
Proscope	Kegg
Lopromid	HMDB
Clarograf	HMDB
Ultravist 300	HMDB
Iopromid	HMDB

Chemical Formula

C₁₈H₂₄I₃N₃O₈

Average Molecular Weight

791.1119

Monoisotopic Molecular Weight

790.869745019

IUPAC Name

N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid

Traditional Name

proscope

CAS Registry Number

73334-07-3

SMILES

COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I

InChI Identifier

InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)

InChI Key

DGAIEPBNLOQYER-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
Dialkyl ether
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dicarboxylic acid diamide (CHEBI:63578 )
organoiodine compound (CHEBI:63578 )

Ontology

Not Available

Exogenous (HMDB: HMDB0041910)

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	-2.05	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	-1	ALOGPS
logP	1.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	2.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.64 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.1 m³·mol⁻¹	ChemAxon
Polarizability	57.65 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]+	227.781	30932474
DeepCCS	[M-H]-	225.423	30932474
DeepCCS	[M-2H]-	258.35	30932474
DeepCCS	[M+Na]+	234.178	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	218.1	32859911
AllCCS	[M+Na]+	218.1	32859911
AllCCS	[M-H]-	247.8	32859911
AllCCS	[M+Na-2H]-	250.9	32859911
AllCCS	[M+HCOO]-	254.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iopromide	COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I	4954.4	Standard polar	33892256
Iopromide	COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I	3517.1	Standard non polar	33892256
Iopromide	COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I	4723.7	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 - Iopromide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-3000009800-d4eb7c00f7ef4e3c3ada	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopromide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopromide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopromide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopromide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopromide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopromide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-00di-0000141900-d1cdbb1581082c3c638a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-006x-0010081900-484ea8ffab12f96d512e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-00di-0019760000-3dc5bf91bdb47815fee9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-014j-0059200000-047e7c4128fbfd6816ae	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-014j-0397000000-8b00b54a00693ed16a30	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-01bd-2972000000-0565b4327c485775e9e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-0ftr-5930000000-4a161f4b926d1da7163f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-00dl-0000081900-4b5238662a76892280cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-05fr-0019760000-c5512d68987f36b4b08e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-014j-0069200000-62d759cca8eecea14e65	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-014j-0297000000-f4e7a88b722caf35d20d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-014m-1892000000-99c1943fa38d86cc5f25	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide LC-ESI-ITFT , positive-QTOF	splash10-00di-0000041900-31808f9ea15ef7e148c0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide 30V, Positive-QTOF	splash10-00di-0019760000-3dc5bf91bdb47815fee9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide 15V, Positive-QTOF	splash10-00dl-0000081900-4b5238662a76892280cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide 15V, Positive-QTOF	splash10-006x-0010081900-484ea8ffab12f96d512e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide 35V, Positive-QTOF	splash10-00di-0000041900-5d3e269006c6ded0e39f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide 30V, Positive-QTOF	splash10-05fr-0019760000-c5512d68987f36b4b08e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopromide 35V, Positive-QTOF	splash10-00di-0000041900-1e314766cccb8cf739d3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopromide 10V, Positive-QTOF	splash10-00kf-2000001900-d089a3f404ab2418c54f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopromide 20V, Positive-QTOF	splash10-00fu-6000004900-c670873d53deabb24d02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopromide 40V, Positive-QTOF	splash10-056r-3000009100-097a0d506de7b27f6429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopromide 10V, Negative-QTOF	splash10-000i-2000001900-e879a23cf701a7a9851a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopromide 20V, Negative-QTOF	splash10-05ac-6400003900-e5414049f5dce3c39495	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopromide 40V, Negative-QTOF	splash10-000f-9100005000-297f8be20ef73659c499	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09156

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iopromide

METLIN ID

Not Available

PubChem Compound

3736

PDB ID

Not Available

ChEBI ID

63578

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

Bohm I, Speck U, Schild HH: Pilot study on basophil activation induced by contrast medium. Fundam Clin Pharmacol. 2011 Apr;25(2):267-76. doi: 10.1111/j.1472-8206.2010.00826.x. [PubMed:20412314 ]
Lee HC, Chang JG, Yen HW, Liu IH, Lai WT, Sheu SH: Ionic contrast media induced more apoptosis in diabetic kidney than nonionic contrast media. J Nephrol. 2011 May-Jun;24(3):376-80. doi: 10.5301/JN.2010.5784. [PubMed:20890877 ]
Kocabay G, Karabay CY: Iopromide-induced encephalopathy following coronary angioplasty. Perfusion. 2011 Jan;26(1):67-70. doi: 10.1177/0267659110385511. Epub 2010 Oct 4. [PubMed:20921088 ]
Jensen H, Doughty RW, Grant D, Myhre O: The effects of the iodinated X-ray contrast media iodixanol, iohexol, iopromide, and ioversol on the rat kidney epithelial cell line NRK 52-E. Ren Fail. 2011;33(4):426-33. doi: 10.3109/0886022X.2011.568146. [PubMed:21529272 ]
Shin DH, Choi DJ, Youn TJ, Yoon CH, Suh JW, Kim KI, Cho YS, Cho GY, Chae IH, Kim CH: Comparison of contrast-induced nephrotoxicity of iodixanol and iopromide in patients with renal insufficiency undergoing coronary angiography. Am J Cardiol. 2011 Jul 15;108(2):189-94. doi: 10.1016/j.amjcard.2011.03.019. Epub 2011 May 3. [PubMed:21545991 ]
Bolognese L, Falsini G, Schwenke C, Grotti S, Limbruno U, Liistro F, Carrera A, Angioli P, Picchi A, Ducci K, Pierli C: Impact of iso-osmolar versus low-osmolar contrast agents on contrast-induced nephropathy and tissue reperfusion in unselected patients with ST-segment elevation myocardial infarction undergoing primary percutaneous coronary intervention (from the Contrast Media and Nephrotoxicity Following Primary Angioplasty for Acute Myocardial Infarction [CONTRAST-AMI] Trial). Am J Cardiol. 2012 Jan 1;109(1):67-74. doi: 10.1016/j.amjcard.2011.08.006. Epub 2011 Sep 22. [PubMed:21943940 ]
Cha SH, Kim HS, Lee JY, Kim HO, Park YM: Fixed Drug Eruption due to Iopromide (Ultravist(R)). Ann Dermatol. 2011 Sep;23 Suppl 1:S33-5. doi: 10.5021/ad.2011.23.S1.S33. Epub 2011 Sep 30. [PubMed:22028567 ]

Showing metabocard for Iopromide (HMDB0041910)

MOL for HMDB0041910 (Iopromide)

3D MOL for HMDB0041910 (Iopromide)

3D SDF for HMDB0041910 (Iopromide)

3D-SDF for HMDB0041910 (Iopromide)

PDB for HMDB0041910 (Iopromide)

3D PDB for HMDB0041910 (Iopromide)

SMILES for HMDB0041910 (Iopromide)

INCHI for HMDB0041910 (Iopromide)

Structure for HMDB0041910 (Iopromide)

3D Structure for HMDB0041910 (Iopromide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra