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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:47:20 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041909

Secondary Accession Numbers

HMDB41909

Metabolite Identification

Common Name

Iopentol

Description

Iopentol, also known as cpd. 5411 or imagopaque, 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 very few articles have been published on Iopentol.

Structure

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


  Mrv0541 09131211472D          

 35 35  0  0  0  0            999 V2000
    5.4434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.2849    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.4270    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.8559    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  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 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  4  0  0  0
 24 19  2  0  0  0  0
 25  4  1  4  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  2  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35  2  1  0  0  0  0
 35  8  1  0  0  0  0
M  END

HMDB0041909
     RDKit          3D
Iopentol
 63 63  0  0  0  0  0  0  0  0999 V2000
    5.0482    1.3728    2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    1.7915    2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.7698    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    0.0385    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.7661   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.1750   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.9751   -1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -1.0251   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.9709   -3.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -1.1201   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.7475   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.4553   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    1.9970   -1.9721 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.7260   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.0299   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    2.2634   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    2.9240   -1.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    4.2159   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    5.2844   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    6.5140   -1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    5.1202   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    6.1636    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.2504   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.1771    0.0839 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.4736   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -2.4919    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -3.7452    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -2.2531    0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -3.2400    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -4.1869    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -4.8311   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -5.1368    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -5.8059    2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -1.7245   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -3.6079    0.1784 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    2.3059    3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.0639    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.6240    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    1.1240    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    0.0277    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -0.3605    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    1.7376   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -1.7212    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -1.8916   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.9527   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -0.2153   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.9186   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    2.4241   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    4.3092   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    4.3172   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.1434   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    6.6263   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    4.1281    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    5.1222    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    6.8056    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -3.9739    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -3.8747    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -2.7428    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -3.6120   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -5.7923   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -4.5080    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -5.8324    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -6.2115    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 25 34  2  0
 34 35  1  0
 34 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
M  END


  Mrv0541 09131211472D          

 35 35  0  0  0  0            999 V2000
    5.4434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.2849    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.4270    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.8559    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  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 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  4  0  0  0
 24 19  2  0  0  0  0
 25  4  1  4  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  2  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35  2  1  0  0  0  0
 35  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041909

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)

> <INCHI_KEY>
IUNJANQVIJDFTQ-UHFFFAOYSA-N

> <FORMULA>
C20H28I3N3O9

> <MOLECULAR_WEIGHT>
835.1644

> <EXACT_MASS>
834.895959769

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
62.670837332598765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
0.33151230266666637

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.642332964849214

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.696014868255497

> <JCHEM_PKA_STRONGEST_BASIC>
2.5873314758484547

> <JCHEM_POLAR_SURFACE_AREA>
195.86999999999998

> <JCHEM_REFRACTIVITY>
154.6336000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iopentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041909
     RDKit          3D
Iopentol
 63 63  0  0  0  0  0  0  0  0999 V2000
    5.0482    1.3728    2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    1.7915    2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.7698    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    0.0385    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.7661   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.1750   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.9751   -1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -1.0251   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.9709   -3.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -1.1201   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.7475   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.4553   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    1.9970   -1.9721 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.7260   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.0299   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    2.2634   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    2.9240   -1.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    4.2159   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    5.2844   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    6.5140   -1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    5.1202   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    6.1636    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.2504   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.1771    0.0839 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.4736   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -2.4919    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -3.7452    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -2.2531    0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -3.2400    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -4.1869    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -4.8311   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -5.1368    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -5.8059    2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -1.7245   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -3.6079    0.1784 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    2.3059    3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.0639    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.6240    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    1.1240    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    0.0277    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -0.3605    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    1.7376   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -1.7212    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -1.8916   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.9527   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -0.2153   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.9186   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    2.4241   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    4.3092   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    4.3172   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.1434   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    6.6263   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    4.1281    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    5.1222    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    6.8056    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -3.9739    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -3.8747    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -2.7428    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -3.6120   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -5.7923   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -4.5080    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -5.8324    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -6.2115    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 25 34  2  0
 34 35  1  0
 34 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 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      10.161   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.691   5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.781   9.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541  14.932   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311   8.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.091  10.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  16.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.551  10.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  14.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.541   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.931  10.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621  12.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161  12.265   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.161   9.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.851  10.931   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.621   9.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.471  10.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.851  13.598   0.000  0.00  0.00           C+0
HETATM   21  I   UNK     0      10.931  13.598   0.000  0.00  0.00           I+0
HETATM   22  I   UNK     0      10.931   8.264   0.000  0.00  0.00           I+0
HETATM   23  I   UNK     0       6.311  10.931   0.000  0.00  0.00           I+0
HETATM   24  N   UNK     0      13.241   9.597   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.311  13.598   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       7.851   8.264   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      17.861  12.265   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.691  16.266   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.851   5.596   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.781  12.265   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.231  13.598   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.311   5.596   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.241  12.265   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.621  14.932   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.231   5.596   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   35                                                            
CONECT    3   10   24                                                       
CONECT    4   11   25                                                       
CONECT    5   12   26                                                       
CONECT    6   10   27                                                       
CONECT    7   11   28                                                       
CONECT    8   12   35                                                       
CONECT    9    1   26   29                                                  
CONECT   10    3    6   30                                                  
CONECT   11    4    7   31                                                  
CONECT   12    5    8   32                                                  
CONECT   13   15   16   19                                                  
CONECT   14   15   17   20                                                  
CONECT   15   13   14   21                                                  
CONECT   16   13   18   22                                                  
CONECT   17   14   18   23                                                  
CONECT   18   16   17   26                                                  
CONECT   19   13   24   33                                                  
CONECT   20   14   25   34                                                  
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    3   19                                                       
CONECT   25    4   20                                                       
CONECT   26    5    9   18                                                  
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0041909
HETATM    1  C1  UNL     1       5.048   1.373   2.845  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.978   1.791   2.096  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.354   0.770   1.419  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.226   0.038   0.447  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.825   0.766  -0.533  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.522  -1.175  -0.085  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.549  -0.975  -1.106  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.913  -1.025  -2.503  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.890  -0.971  -3.536  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.128  -1.120  -2.776  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.178  -0.748  -0.830  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.564   0.455  -1.100  1.00  0.00           C  
HETATM   13  I1  UNL     1       1.711   1.997  -1.972  1.00  0.00           I  
HETATM   14  C9  UNL     1      -0.769   0.726  -0.848  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.338   2.030  -1.164  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.687   2.263  -0.895  1.00  0.00           O  
HETATM   17  N2  UNL     1      -0.593   2.924  -1.675  1.00  0.00           N  
HETATM   18  C11 UNL     1      -1.175   4.216  -1.983  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.222   5.284  -1.509  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.811   6.514  -1.816  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.059   5.120  -0.009  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.755   6.164   0.424  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.549  -0.250  -0.295  1.00  0.00           C  
HETATM   24  I2  UNL     1      -3.578   0.177   0.084  1.00  0.00           I  
HETATM   25  C15 UNL     1      -0.992  -1.474  -0.004  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.852  -2.492   0.584  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.336  -3.745   0.900  1.00  0.00           O  
HETATM   28  N3  UNL     1      -3.091  -2.253   0.819  1.00  0.00           N  
HETATM   29  C17 UNL     1      -3.967  -3.240   1.400  1.00  0.00           C  
HETATM   30  C18 UNL     1      -4.508  -4.187   0.351  1.00  0.00           C  
HETATM   31  O8  UNL     1      -3.440  -4.831  -0.244  1.00  0.00           O  
HETATM   32  C19 UNL     1      -5.464  -5.137   1.052  1.00  0.00           C  
HETATM   33  O9  UNL     1      -4.762  -5.806   2.033  1.00  0.00           O  
HETATM   34  C20 UNL     1       0.350  -1.724  -0.265  1.00  0.00           C  
HETATM   35  I3  UNL     1       1.125  -3.608   0.178  1.00  0.00           I  
HETATM   36  H1  UNL     1       5.433   2.306   3.387  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.871   1.064   2.137  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.850   0.624   3.609  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.395   1.124   1.007  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.009   0.028   2.236  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.110  -0.360   1.080  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.726   1.738  -0.401  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.031  -1.721   0.775  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.319  -1.892  -0.440  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.970  -1.953  -4.106  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.113  -0.215  -4.314  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.861  -0.919  -3.128  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.380   2.424  -1.600  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.342   4.309  -3.076  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.175   4.317  -1.510  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.742   5.143  -2.007  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.543   6.626  -1.132  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.393   4.128   0.176  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.045   5.122   0.497  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.172   6.806   0.889  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.208  -3.974   1.875  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.453  -3.875   2.174  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.836  -2.743   1.916  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.040  -3.612  -0.446  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.379  -5.792  -0.015  1.00  0.00           H  
HETATM   61  H26 UNL     1      -6.243  -4.508   1.526  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.937  -5.832   0.316  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.338  -6.212   2.723  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4   39   40
CONECT    4    5    6   41
CONECT    5   42
CONECT    6    7   43   44
CONECT    7    8   11
CONECT    8    9   10   10
CONECT    9   45   46   47
CONECT   11   12   12   34
CONECT   12   13   14
CONECT   14   15   23   23
CONECT   15   16   17   17
CONECT   16   48
CONECT   17   18
CONECT   18   19   49   50
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   53   54
CONECT   22   55
CONECT   23   24   25
CONECT   25   26   34   34
CONECT   26   27   28   28
CONECT   27   56
CONECT   28   29
CONECT   29   30   57   58
CONECT   30   31   32   59
CONECT   31   60
CONECT   32   33   61   62
CONECT   33   63
CONECT   34   35
END

HMDB0041909
     RDKit          3D
Iopentol
 63 63  0  0  0  0  0  0  0  0999 V2000
    5.0482    1.3728    2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    1.7915    2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.7698    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    0.0385    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.7661   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.1750   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.9751   -1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -1.0251   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.9709   -3.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -1.1201   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.7475   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.4553   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    1.9970   -1.9721 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.7260   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.0299   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    2.2634   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    2.9240   -1.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    4.2159   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    5.2844   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    6.5140   -1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    5.1202   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    6.1636    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.2504   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.1771    0.0839 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.4736   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -2.4919    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -3.7452    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -2.2531    0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -3.2400    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -4.1869    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -4.8311   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -5.1368    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -5.8059    2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -1.7245   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -3.6079    0.1784 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    2.3059    3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.0639    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.6240    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    1.1240    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    0.0277    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -0.3605    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    1.7376   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -1.7212    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -1.8916   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.9527   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -0.2153   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.9186   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    2.4241   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    4.3092   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    4.3172   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.1434   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    6.6263   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    4.1281    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    5.1222    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    6.8056    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -3.9739    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -3.8747    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -2.7428    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -3.6120   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -5.7923   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -4.5080    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -5.8324    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -6.2115    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 25 34  2  0
 34 35  1  0
 34 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CPD. 5411	HMDB
Imagopaque	HMDB

Chemical Formula

C₂₀H₂₈I₃N₃O₉

Average Molecular Weight

835.1644

Monoisotopic Molecular Weight

834.895959769

IUPAC Name

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

Traditional Name

iopentol

CAS Registry Number

89797-00-2

SMILES

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

InChI Identifier

InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)

InChI Key

IUNJANQVIJDFTQ-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
O-haloacetanilide
P-haloacetanilide
Haloacetanilide
Acetanilide
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzamide
Anilide
Benzoyl
Iodobenzene
Halobenzene
Aryl halide
Aryl iodide
Acetamide
Vinylogous halide
Tertiary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Ether
Organooxygen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organohalogen compound
Organoiodide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	0.12 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	0.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.7	ChemAxon
pKa (Strongest Basic)	2.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.87 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	154.63 m³·mol⁻¹	ChemAxon
Polarizability	62.67 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]+	231.56	30932474
DeepCCS	[M-H]-	229.203	30932474
DeepCCS	[M-2H]-	262.087	30932474
DeepCCS	[M+Na]+	237.654	30932474
AllCCS	[M+H]+	224.6	32859911
AllCCS	[M+H-H2O]+	224.6	32859911
AllCCS	[M+NH4]+	224.6	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	259.6	32859911
AllCCS	[M+Na-2H]-	263.0	32859911
AllCCS	[M+HCOO]-	267.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iopentol	COCC(O)CN(C(C)=O)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I	6045.3	Standard polar	33892256
Iopentol	COCC(O)CN(C(C)=O)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I	3744.8	Standard non polar	33892256
Iopentol	COCC(O)CN(C(C)=O)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I	5016.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 10V, Positive-QTOF	splash10-000l-3000000590-576ebb1402a47ee8791f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 20V, Positive-QTOF	splash10-002f-6000000920-0d40ab196f728dcea08d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 40V, Positive-QTOF	splash10-00dj-9000016600-a74667c7d5ca68381fb9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 10V, Negative-QTOF	splash10-001i-0000000490-c9262e8ad564003a66c6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 20V, Negative-QTOF	splash10-0fr5-2900000830-559f5576e8c7d84fa071	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 40V, Negative-QTOF	splash10-016u-8400006900-8a0bd19335ef07776a8f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 10V, Positive-QTOF	splash10-000i-0000000490-77c53c9ee382758243a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 20V, Positive-QTOF	splash10-002u-2000000920-1df7c6e42402e71ee76d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 40V, Positive-QTOF	splash10-054y-2000001900-d042258a2aaf3b027436	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 10V, Negative-QTOF	splash10-001l-0000004930-f0e716474880e91504b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 20V, Negative-QTOF	splash10-05bf-0000002900-741db5cc8584630c2158	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopentol 40V, Negative-QTOF	splash10-00ps-1000009600-e7fa23b7a31fa6c57d59	2021-09-22	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

DB13861

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

50573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iopentol

METLIN ID

Not Available

PubChem Compound

56016

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

Not Available

Showing metabocard for Iopentol (HMDB0041909)

MOL for HMDB0041909 (Iopentol)

3D MOL for HMDB0041909 (Iopentol)

3D SDF for HMDB0041909 (Iopentol)

3D-SDF for HMDB0041909 (Iopentol)

PDB for HMDB0041909 (Iopentol)

3D PDB for HMDB0041909 (Iopentol)

SMILES for HMDB0041909 (Iopentol)

INCHI for HMDB0041909 (Iopentol)

Structure for HMDB0041909 (Iopentol)

3D Structure for HMDB0041909 (Iopentol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra