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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:02 UTC

HMDB ID

HMDB0015581

Secondary Accession Numbers

HMDB15581

Metabolite Identification

Common Name

Iodipamide

Description

Iodipamide is only found in individuals that have used or taken this drug. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. [PubChem]Organic iodine compounds block x-rays as they pass through the body, thereby allowing body structures containing iodine to be delineated in contrast to those structures that do not contain iodine. The degree of opacity produced by these iodinated organic compounds is directly proportional to the total amount (concentration and volume) of the iodinated contrast agent in the path of the x-rays. Iodipamide's primary excretion through the hepato-biliary system and concentration in bile allows visualization of the gallbladder and biliary ducts.

Structure

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

  Mrv0541 02231217512D          

 34 35  0  0  0  0            999 V2000
    5.2224    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 31  1  0  0  0  0
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  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END

HMDB0015581
     RDKit          3D
Iodipamide
 48 49  0  0  0  0  0  0  0  0999 V2000
    2.6143   -0.2540    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.0614   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.1083   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.2540   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.9059    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    0.8423    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    0.7809    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.8266   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.6738    1.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.6099    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.7757    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    3.6271    1.0384 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956    1.7621   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573    0.5437   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4797    0.4076   -1.2340 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548   -0.6238   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -1.8961   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638   -2.3491   -1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494   -2.6403    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -0.5855    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -2.3745    0.7657 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.2053   -1.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2450   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    1.4200   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    3.2179   -0.2677 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    1.4171    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    0.2747    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    0.2550    1.9528 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -0.8850    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6914   -2.1019    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -2.8306    1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -2.4706   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.9138   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -2.7596   -1.2600 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.9254   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8218   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -0.4715   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.1977    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    1.0204    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.8193   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0294    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.7403    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    0.6364    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5277    2.6710   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032   -2.1704    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.3684   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    2.3478    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799   -3.3130   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  2  0
 33 34  1  0
 20 10  1  0
 33 23  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 13 44  1  0
 19 45  1  0
 22 46  1  0
 26 47  1  0
 32 48  1  0
M  END

  Mrv0541 02231217512D          

 34 35  0  0  0  0            999 V2000
    5.2224    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015581

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

> <INCHI_KEY>
FFINMCNLQNTKLU-UHFFFAOYSA-N

> <FORMULA>
C20H14I6N2O6

> <MOLECULAR_WEIGHT>
1139.7618

> <EXACT_MASS>
1139.51199671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
69.71382938603298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
8.248090844

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.627596502034607

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.02553739119304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3665558401932922

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
183.9809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodipamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015581
     RDKit          3D
Iodipamide
 48 49  0  0  0  0  0  0  0  0999 V2000
    2.6143   -0.2540    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.0614   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.1083   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.2540   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.9059    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    0.8423    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    0.7809    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.8266   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.6738    1.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.6099    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.7757    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    3.6271    1.0384 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956    1.7621   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573    0.5437   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4797    0.4076   -1.2340 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548   -0.6238   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -1.8961   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638   -2.3491   -1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494   -2.6403    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -0.5855    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -2.3745    0.7657 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.2053   -1.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2450   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    1.4200   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    3.2179   -0.2677 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    1.4171    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    0.2747    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    0.2550    1.9528 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -0.8850    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6914   -2.1019    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -2.8306    1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -2.4706   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.9138   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -2.7596   -1.2600 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.9254   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8218   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -0.4715   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.1977    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    1.0204    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.8193   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0294    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.7403    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    0.6364    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5277    2.6710   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032   -2.1704    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.3684   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    2.3478    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799   -3.3130   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  2  0
 33 34  1  0
 20 10  1  0
 33 23  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 13 44  1  0
 19 45  1  0
 22 46  1  0
 26 47  1  0
 32 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  I   UNK     0       9.748   5.390   0.000  0.00  0.00           I+0
HETATM    2  I   UNK     0       4.414  -5.390   0.000  0.00  0.00           I+0
HETATM    3  I   UNK     0      15.083   5.390   0.000  0.00  0.00           I+0
HETATM    4  I   UNK     0       9.748  -5.390   0.000  0.00  0.00           I+0
HETATM    5  I   UNK     0      12.416  10.010   0.000  0.00  0.00           I+0
HETATM    6  I   UNK     0       7.081 -10.010   0.000  0.00  0.00           I+0
HETATM    7  O   UNK     0       9.748   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.748  -3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.748  10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.414 -10.010   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.415   7.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080  -7.700   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      12.416   3.850   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       7.081  -3.850   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.748  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.082   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.416   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.081  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.082   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.748  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.750   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.415  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.082   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.748  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.750   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.415  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.416   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.081  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.748   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   19                                                            
CONECT    8   20                                                            
CONECT    9   33                                                            
CONECT   10   34                                                            
CONECT   11   33                                                            
CONECT   12   34                                                            
CONECT   13   19   21                                                       
CONECT   14   20   22                                                       
CONECT   15   16   17                                                       
CONECT   16   15   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19    7   13   17                                                  
CONECT   20    8   14   18                                                  
CONECT   21   13   23   25                                                  
CONECT   22   14   24   26                                                  
CONECT   23    1   21   27                                                  
CONECT   24    2   22   28                                                  
CONECT   25    3   21   29                                                  
CONECT   26    4   22   30                                                  
CONECT   27   23   31   33                                                  
CONECT   28   24   32   34                                                  
CONECT   29   25   31                                                       
CONECT   30   26   32                                                       
CONECT   31    5   27   29                                                  
CONECT   32    6   28   30                                                  
CONECT   33    9   11   27                                                  
CONECT   34   10   12   28                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0015581
HETATM    1  O1  UNL     1       2.614  -0.254   0.548  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.569  -0.061  -0.693  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.296  -0.108  -1.449  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.109  -0.254  -0.566  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.048   0.906   0.345  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.228   0.842   1.272  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.539   0.781   0.600  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.577   0.827  -0.650  1.00  0.00           O  
HETATM    9  N1  UNL     1      -3.729   0.674   1.326  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.024   0.610   0.749  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.736   1.776   0.514  1.00  0.00           C  
HETATM   12  I1  UNL     1      -4.834   3.627   1.038  1.00  0.00           I  
HETATM   13  C9  UNL     1      -6.996   1.762  -0.044  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.557   0.544  -0.375  1.00  0.00           C  
HETATM   15  I2  UNL     1      -9.480   0.408  -1.234  1.00  0.00           I  
HETATM   16  C11 UNL     1      -6.855  -0.624  -0.144  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.462  -1.896  -0.499  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.264  -2.349  -1.655  1.00  0.00           O  
HETATM   19  O4  UNL     1      -8.249  -2.640   0.370  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.592  -0.586   0.417  1.00  0.00           C  
HETATM   21  I3  UNL     1      -4.528  -2.375   0.766  1.00  0.00           I  
HETATM   22  N2  UNL     1       3.798   0.205  -1.348  1.00  0.00           N  
HETATM   23  C14 UNL     1       4.996   0.245  -0.608  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.467   1.420  -0.039  1.00  0.00           C  
HETATM   25  I4  UNL     1       4.383   3.218  -0.268  1.00  0.00           I  
HETATM   26  C16 UNL     1       6.647   1.417   0.680  1.00  0.00           C  
HETATM   27  C17 UNL     1       7.400   0.275   0.864  1.00  0.00           C  
HETATM   28  I5  UNL     1       9.194   0.255   1.953  1.00  0.00           I  
HETATM   29  C18 UNL     1       6.923  -0.885   0.295  1.00  0.00           C  
HETATM   30  C19 UNL     1       7.691  -2.102   0.471  1.00  0.00           C  
HETATM   31  O5  UNL     1       7.456  -2.831   1.459  1.00  0.00           O  
HETATM   32  O6  UNL     1       8.672  -2.471  -0.424  1.00  0.00           O  
HETATM   33  C20 UNL     1       5.739  -0.914  -0.434  1.00  0.00           C  
HETATM   34  I6  UNL     1       5.111  -2.760  -1.260  1.00  0.00           I  
HETATM   35  H1  UNL     1       1.320  -0.925  -2.227  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.179   0.822  -2.068  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.769  -0.471  -1.209  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.230  -1.198   0.048  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.847   1.020   0.979  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.203   1.819  -0.283  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.073  -0.029   1.940  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.146   1.740   1.944  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.688   0.636   2.367  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.528   2.671  -0.217  1.00  0.00           H  
HETATM   45  H11 UNL     1      -9.003  -2.170   0.872  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.792   0.368  -2.373  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.994   2.348   1.115  1.00  0.00           H  
HETATM   48  H14 UNL     1       8.680  -3.313  -0.962  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    8    9
CONECT    9   10   43
CONECT   10   11   11   20
CONECT   11   12   13
CONECT   13   14   14   44
CONECT   14   15   16
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21
CONECT   22   23   46
CONECT   23   24   24   33
CONECT   24   25   26
CONECT   26   27   27   47
CONECT   27   28   29
CONECT   29   30   33   33
CONECT   30   31   31   32
CONECT   32   48
CONECT   33   34
END

HMDB0015581
     RDKit          3D
Iodipamide
 48 49  0  0  0  0  0  0  0  0999 V2000
    2.6143   -0.2540    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.0614   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.1083   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.2540   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.9059    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    0.8423    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    0.7809    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.8266   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.6738    1.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.6099    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.7757    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    3.6271    1.0384 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956    1.7621   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573    0.5437   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4797    0.4076   -1.2340 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548   -0.6238   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -1.8961   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638   -2.3491   -1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494   -2.6403    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -0.5855    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -2.3745    0.7657 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.2053   -1.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2450   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    1.4200   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    3.2179   -0.2677 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    1.4171    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    0.2747    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    0.2550    1.9528 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -0.8850    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6914   -2.1019    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -2.8306    1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -2.4706   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.9138   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -2.7596   -1.2600 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.9254   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8218   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -0.4715   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.1977    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    1.0204    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.8193   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0294    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.7403    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    0.6364    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5277    2.6710   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032   -2.1704    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.3684   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    2.3478    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799   -3.3130   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  2  0
 33 34  1  0
 20 10  1  0
 33 23  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 13 44  1  0
 19 45  1  0
 22 46  1  0
 26 47  1  0
 32 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoic acid)	ChEBI
Adipiodon	ChEBI
Adipiodona	ChEBI
Adipiodonum	ChEBI
Bilignost	ChEBI
Bilignostum	ChEBI
Biligrafin	ChEBI
Biligrafine	ChEBI
Bilipolinum	ChEBI
Cholografin	ChEBI
Cholospect	ChEBI
Endocistobil	ChEBI
Endographin	ChEBI
Transbilix	ChEBI
Adipiodone	Kegg
3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoate)	Generator
3,3'-[(1,6-Dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)	HMDB
IDB	HMDB
Iodipamic acid	HMDB

Chemical Formula

C₂₀H₁₄I₆N₂O₆

Average Molecular Weight

1139.7618

Monoisotopic Molecular Weight

1139.51199671

IUPAC Name

3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid

Traditional Name

iodipamide

CAS Registry Number

606-17-7

SMILES

OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

InChI Identifier

InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

InChI Key

FFINMCNLQNTKLU-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
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
Anilide
1-carboxy-2-haloaromatic compound
Benzoyl
N-arylamide
Halobenzene
Iodobenzene
Dicarboxylic acid or derivatives
Aryl iodide
Aryl halide
Fatty acyl
Fatty amide
Vinylogous halide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organoiodide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015581)
Membrane (HMDB: HMDB0015581)

Source

Exogenous

Exogenous (HMDB: HMDB0015581)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	307 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0031 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	3.42	ALOGPS
logP	8.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	183.98 m³·mol⁻¹	ChemAxon
Polarizability	69.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	262.361	30932474
DeepCCS	[M-H]-	260.003	30932474
DeepCCS	[M-2H]-	293.499	30932474
DeepCCS	[M+Na]+	269.132	30932474
AllCCS	[M+H]+	206.9	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	277.9	32859911
AllCCS	[M+Na-2H]-	281.5	32859911
AllCCS	[M+HCOO]-	285.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 10V, Positive-QTOF	splash10-0006-2900020000-b5a5aa037fa7d817df43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 20V, Positive-QTOF	splash10-00tg-1800093000-021cd14ecd426c78058a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 40V, Positive-QTOF	splash10-0zfs-6000190000-ab797bf6191c4bfd4c3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 10V, Negative-QTOF	splash10-000l-9700010000-f76a1115bde515a53e50	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 20V, Negative-QTOF	splash10-01p9-3900082000-899be96e35a30d50367a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 40V, Negative-QTOF	splash10-03di-1000190000-4b000454347cb3aa66af	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 10V, Positive-QTOF	splash10-0006-0900000000-d4fd3411cd3835817df6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 20V, Positive-QTOF	splash10-00di-0900000000-d75e6488bde838e8c58e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 40V, Positive-QTOF	splash10-066s-2000491102-1f7d63b3993a839ad99f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 10V, Negative-QTOF	splash10-000i-0900000000-bf652d3be877b9723043	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 20V, Negative-QTOF	splash10-00mx-9400000002-b23b5cd3f71e6c2ab474	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iodipamide 40V, Negative-QTOF	splash10-004i-0900110001-f542eee28a08a4f777ee	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB04711	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB04711	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04711

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adipiodone

METLIN ID

Not Available

PubChem Compound

3739

PDB ID

IDB

ChEBI ID

31176

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

Lin SK, Moss AA, Riegelman S: Iodipamide kinetics: capacity-limited biliary excretion with simultaneous pseudo-first-order renal excretion. J Pharm Sci. 1977 Dec;66(12):1670-4. [PubMed:925927 ]

Showing metabocard for Iodipamide (HMDB0015581)

MOL for HMDB0015581 (Iodipamide)

3D MOL for HMDB0015581 (Iodipamide)

3D SDF for HMDB0015581 (Iodipamide)

3D-SDF for HMDB0015581 (Iodipamide)

PDB for HMDB0015581 (Iodipamide)

3D PDB for HMDB0015581 (Iodipamide)

SMILES for HMDB0015581 (Iodipamide)

INCHI for HMDB0015581 (Iodipamide)

Structure for HMDB0015581 (Iodipamide)

3D Structure for HMDB0015581 (Iodipamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra