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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:15:16 UTC

Update Date

2021-09-26 23:06:50 UTC

HMDB ID

HMDB0253553

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ioversol

Description

Ioversol, also known as optiray, 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. Based on a literature review a significant number of articles have been published on Ioversol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ioversol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ioversol 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


  Mrv1572009291518122D          

 33 33  0  0  0  0            999 V2000
    0.7111    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -2.0647    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.4146    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4154    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -2.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
 13 18  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 14  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 15  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 18 24  2  0  0  0  0
 14 16  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5  6  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0253553
     RDKit          3D
Ioversol
 57 57  0  0  0  0  0  0  0  0999 V2000
   -3.3198   -0.4878    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.4278    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    1.7089    0.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    3.0524    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    3.2433    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    2.4901    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    4.7063    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    4.9141   -0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.2161    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4233    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    2.4152    1.1841 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2105    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.3876   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.4384   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    1.6998   -0.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.1674   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    2.0764    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.7862    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    2.5765   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.7531   -1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -1.5982   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -2.6080   -0.8890 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -2.2497   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -3.6363   -0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -4.5107    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -4.9710    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -5.8186    2.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -4.2106   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -5.4143   -1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.2797   -2.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -3.9987   -3.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -1.5756    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.5374    0.3325 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    1.4310    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    3.7068    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    3.5504    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.8993   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    2.6551    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    5.3110   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204    5.0963    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841    5.3284   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4241   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    1.6740   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    3.2547   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    2.7619    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.6737    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    2.6411    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    3.5913   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507    1.8315   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -5.4532    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -4.1106    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -4.1559    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -5.5551    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -6.2577    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -3.0984   -3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -2.3941   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -4.8721   -3.4265 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
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23 32  2  0
 32 33  1  0
 32  9  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
M  END


  Mrv1572009291518122D          

 33 33  0  0  0  0            999 V2000
    0.7111    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -2.0647    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.4146    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4154    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -2.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
 13 18  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 14  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 15  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 18 24  2  0  0  0  0
 14 16  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5  6  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253553

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN(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/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)

> <INCHI_KEY>
AMDBBAQNWSUWGN-UHFFFAOYSA-N

> <FORMULA>
C18H24I3N3O9

> <MOLECULAR_WEIGHT>
807.115

> <EXACT_MASS>
806.86466

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
58.310495294120315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-2.1377355589999993

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.60745938995682

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72407999261487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5540463302144607

> <JCHEM_POLAR_SURFACE_AREA>
199.89

> <JCHEM_REFRACTIVITY>
144.57870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioversol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253553
     RDKit          3D
Ioversol
 57 57  0  0  0  0  0  0  0  0999 V2000
   -3.3198   -0.4878    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.4278    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    1.7089    0.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    3.0524    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    3.2433    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    2.4901    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    4.7063    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    4.9141   -0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.2161    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4233    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    2.4152    1.1841 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2105    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.3876   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.4384   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    1.6998   -0.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.1674   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    2.0764    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.7862    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    2.5765   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.7531   -1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -1.5982   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -2.6080   -0.8890 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -2.2497   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -3.6363   -0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -4.5107    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -4.9710    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -5.8186    2.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -4.2106   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -5.4143   -1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.2797   -2.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -3.9987   -3.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -1.5756    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.5374    0.3325 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    1.4310    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    3.7068    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    3.5504    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.8993   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    2.6551    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    5.3110   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204    5.0963    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841    5.3284   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4241   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    1.6740   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    3.2547   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    2.7619    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.6737    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    2.6411    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    3.5913   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507    1.8315   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -5.4532    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -4.1106    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -4.1559    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -5.5551    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -6.2577    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -3.0984   -3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -2.3941   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -4.8721   -3.4265 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
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23 32  2  0
 32 33  1  0
 32  9  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 29-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-15         0                                  
HETATM    1  C   UNK     0       1.327   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.665   3.080   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -0.008   3.083   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.992   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.324   3.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.657   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.990   3.082   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.324   4.625   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.326   0.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.327  -2.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.004  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.004   0.003   0.000  0.00  0.00           C+0
HETATM   15  I   UNK     0       1.325  -3.854   0.000  0.00  0.00           I+0
HETATM   16  I   UNK     0      -1.341   0.774   0.000  0.00  0.00           I+0
HETATM   17  I   UNK     0       4.003   0.775   0.000  0.00  0.00           I+0
HETATM   18  C   UNK     0      -1.341  -2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.672  -1.532   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.004  -2.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.337  -1.532   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.670  -2.303   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002  -1.532   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.269  -3.853   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.337   0.011   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       4.000  -2.311   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.332  -1.547   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.665  -2.319   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.992  -3.847   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.652  -4.611   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.324  -4.625   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -1.549   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.676  -3.854   0.000  0.00  0.00           O+0
CONECT    1    9    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2    5                                                       
CONECT    5    8    4    6                                                  
CONECT    6    7    5                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   14   10                                                  
CONECT   10   17    9   11                                                  
CONECT   11   12   26   10                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   18   14                                                  
CONECT   14   13    9   16                                                  
CONECT   15   12                                                            
CONECT   16   14                                                            
CONECT   17   10                                                            
CONECT   18   13   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   25   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   18                                                            
CONECT   25   21                                                            
CONECT   26   11   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   32                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   33                                                       
CONECT   32   28                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0253553
HETATM    1  O1  UNL     1      -3.320  -0.488   1.546  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.496   0.428   1.047  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.865   1.709   0.998  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.254   3.052   0.948  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.567   3.243   0.168  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.577   2.490   0.783  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.937   4.706   0.180  1.00  0.00           C  
HETATM    8  O3  UNL     1      -6.146   4.914  -0.507  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.231  -0.216   0.604  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.021   0.423   0.491  1.00  0.00           C  
HETATM   11  I1  UNL     1       0.163   2.415   1.184  1.00  0.00           I  
HETATM   12  C7  UNL     1       1.131  -0.211   0.069  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.423   0.388  -0.176  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.446  -0.438  -0.120  1.00  0.00           O  
HETATM   15  N2  UNL     1       2.782   1.700  -0.483  1.00  0.00           N  
HETATM   16  C9  UNL     1       4.116   2.167  -0.725  1.00  0.00           C  
HETATM   17  C10 UNL     1       5.091   2.076   0.394  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.292   0.786   0.843  1.00  0.00           O  
HETATM   19  C11 UNL     1       6.450   2.576  -0.101  1.00  0.00           C  
HETATM   20  O6  UNL     1       6.981   1.753  -1.086  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.040  -1.598  -0.254  1.00  0.00           C  
HETATM   22  I2  UNL     1       2.798  -2.608  -0.889  1.00  0.00           I  
HETATM   23  C13 UNL     1      -0.147  -2.250  -0.148  1.00  0.00           C  
HETATM   24  N3  UNL     1      -0.190  -3.636  -0.417  1.00  0.00           N  
HETATM   25  C14 UNL     1       0.313  -4.511   0.606  1.00  0.00           C  
HETATM   26  C15 UNL     1      -0.670  -4.971   1.620  1.00  0.00           C  
HETATM   27  O7  UNL     1       0.022  -5.819   2.524  1.00  0.00           O  
HETATM   28  C16 UNL     1      -0.669  -4.211  -1.638  1.00  0.00           C  
HETATM   29  O8  UNL     1      -0.869  -5.414  -1.831  1.00  0.00           O  
HETATM   30  C17 UNL     1      -0.954  -3.280  -2.802  1.00  0.00           C  
HETATM   31  O9  UNL     1      -1.593  -3.999  -3.797  1.00  0.00           O  
HETATM   32  C18 UNL     1      -1.259  -1.576   0.268  1.00  0.00           C  
HETATM   33  I3  UNL     1      -3.145  -2.537   0.332  1.00  0.00           I  
HETATM   34  H1  UNL     1      -4.034   1.431   1.641  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.532   3.707   0.388  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.387   3.550   1.917  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.451   2.899  -0.856  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.646   2.655   1.755  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.159   5.311  -0.328  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.020   5.096   1.232  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.984   5.328  -1.398  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.000   2.424  -0.567  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.572   1.674  -1.616  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.064   3.255  -1.062  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.813   2.762   1.252  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.217   0.674   1.157  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.158   2.641   0.736  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.353   3.591  -0.550  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.551   1.832  -1.964  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.703  -5.453   0.105  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.198  -4.111   1.119  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.098  -4.156   2.231  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.519  -5.555   1.199  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.640  -6.258   3.136  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.101  -3.098  -3.206  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.478  -2.394  -2.528  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.918  -4.872  -3.426  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38
CONECT    7    8   39   40
CONECT    8   41
CONECT    9   10   10   32
CONECT   10   11   12
CONECT   12   13   21   21
CONECT   13   14   14   15
CONECT   15   16   42
CONECT   16   17   43   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   47   48
CONECT   20   49
CONECT   21   22   23
CONECT   23   24   32   32
CONECT   24   25   28
CONECT   25   26   50   51
CONECT   26   27   52   53
CONECT   27   54
CONECT   28   29   29   30
CONECT   30   31   55   56
CONECT   31   57
CONECT   32   33
END

HMDB0253553
     RDKit          3D
Ioversol
 57 57  0  0  0  0  0  0  0  0999 V2000
   -3.3198   -0.4878    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.4278    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    1.7089    0.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    3.0524    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    3.2433    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    2.4901    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    4.7063    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    4.9141   -0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.2161    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4233    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    2.4152    1.1841 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2105    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.3876   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.4384   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    1.6998   -0.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.1674   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    2.0764    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.7862    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    2.5765   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.7531   -1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -1.5982   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -2.6080   -0.8890 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -2.2497   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -3.6363   -0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -4.5107    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -4.9710    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -5.8186    2.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -4.2106   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -5.4143   -1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.2797   -2.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -3.9987   -3.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -1.5756    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.5374    0.3325 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    1.4310    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    3.7068    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    3.5504    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.8993   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    2.6551    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    5.3110   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204    5.0963    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841    5.3284   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4241   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    1.6740   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    3.2547   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    2.7619    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.6737    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    2.6411    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    3.5913   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507    1.8315   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -5.4532    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -4.1106    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -4.1559    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -5.5551    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -6.2577    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -3.0984   -3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -2.3941   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -4.8721   -3.4265 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
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23 32  2  0
 32 33  1  0
 32  9  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Optiray	Kegg
Optiray 300	MeSH
Optiray 320	MeSH
N1,N3-Bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboximidate	Generator

Chemical Formula

C₁₈H₂₄I₃N₃O₉

Average Molecular Weight

807.115

Monoisotopic Molecular Weight

806.86466

IUPAC Name

N1,N3-bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide

Traditional Name

ioversol

CAS Registry Number

Not Available

SMILES

OCCN(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/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)

InChI Key

AMDBBAQNWSUWGN-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
Anilide
Benzamide
Benzoyl
Iodobenzene
Halobenzene
Aryl iodide
Aryl halide
Vinylogous halide
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Alcohol
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-2.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	199.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	144.58 m³·mol⁻¹	ChemAxon
Polarizability	58.31 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]+	225.42	30932474
DeepCCS	[M-H]-	223.062	30932474
DeepCCS	[M-2H]-	256.063	30932474
DeepCCS	[M+Na]+	231.514	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	216.4	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	216.8	32859911
AllCCS	[M-H]-	245.8	32859911
AllCCS	[M+Na-2H]-	248.9	32859911
AllCCS	[M+HCOO]-	252.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ioversol	OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	6113.3	Standard polar	33892256
Ioversol	OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	3792.0	Standard non polar	33892256
Ioversol	OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	5460.0	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 - Ioversol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioversol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioversol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioversol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioversol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 10V, Positive-QTOF	splash10-0a4r-3000001960-6bf87859030e90d08328	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 20V, Positive-QTOF	splash10-05a6-6000001900-c8ad26402f7249d77187	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 40V, Positive-QTOF	splash10-0acd-5000019300-14c425653bec71c7540e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 10V, Negative-QTOF	splash10-0a4i-0000000960-ce463f9ea34509563fb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 20V, Negative-QTOF	splash10-0ldr-3600000900-c0c0b25c2ef2f954d04f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 40V, Negative-QTOF	splash10-00xu-9300008600-99ddc61b3e3417095124	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 10V, Positive-QTOF	splash10-0a4i-0000000290-4151c2c9271265ba3b54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 20V, Positive-QTOF	splash10-0072-0000002910-db5334d8d357575e2a50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 40V, Positive-QTOF	splash10-05ai-4000009800-9195a57a9f49a64217ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 10V, Negative-QTOF	splash10-0a4i-0000002900-c7040743d4d6316b73af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 20V, Negative-QTOF	splash10-0a4i-0000001900-f234fdfe8da7e08aa83c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioversol 40V, Negative-QTOF	splash10-0gw4-0000019500-59eb69b7ba3bf6dfc890	2021-10-12	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

DB09134

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ioversol

METLIN ID

Not Available

PubChem Compound

3741

PDB ID

Not Available

ChEBI ID

Not Available

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 Ioversol (HMDB0253553)

MOL for HMDB0253553 (Ioversol)

3D MOL for HMDB0253553 (Ioversol)

3D SDF for HMDB0253553 (Ioversol)

3D-SDF for HMDB0253553 (Ioversol)

PDB for HMDB0253553 (Ioversol)

3D PDB for HMDB0253553 (Ioversol)

SMILES for HMDB0253553 (Ioversol)

INCHI for HMDB0253553 (Ioversol)

Structure for HMDB0253553 (Ioversol)

3D Structure for HMDB0253553 (Ioversol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra