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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:01:37 UTC

Update Date

2021-09-26 23:10:09 UTC

HMDB ID

HMDB0255393

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid

Description

Based on a literature review very few articles have been published on 2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid 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


  Mrv1652309112117012D          

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 47 52  1  0  0  0  0
M  END

HMDB0255393
     RDKit          3D
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid
 84 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112117012D          

 52 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0255393

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=C2/N\C(\C=C2)=C(/C2=CC=C(N2)\C(=C2/N\C(\C=C2)=C(/C2=C(C=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H32N4O3S/c49-52(50,51)44-38-26-25-36(47-38)41(30-17-9-3-10-18-30)34-22-21-33(45-34)40(29-15-7-2-8-16-29)35-23-24-37(46-35)42(31-19-11-4-12-20-31)43-32(27-39(44)48-43)28-13-5-1-6-14-28/h1-27,45-48H,(H,49,50,51)/b40-33-,40-35-,41-34-,41-36-,42-37-,43-42-,44-38+,44-39+

> <INCHI_KEY>
KEVGQIWWJVJACU-KYZDZXIUSA-N

> <FORMULA>
C44H32N4O3S

> <MOLECULAR_WEIGHT>
696.83

> <EXACT_MASS>
696.21951208

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86940442431654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,15,17,19-decaene-2-sulfonic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
10.228952263333333

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.34883336955454

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9822783277154734

> <JCHEM_POLAR_SURFACE_AREA>
117.53

> <JCHEM_REFRACTIVITY>
207.13929999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,15,17,19-decaene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255393
     RDKit          3D
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid
 84 92  0  0  0  0  0  0  0  0999 V2000
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 51 52  2  0
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 52 47  1  0
 10  6  1  0
 17 12  1  0
 22 18  1  0
 29 24  1  0
 34 30  1  0
 41 36  1  0
 46 42  2  0
  4 53  1  0
  7 54  1  0
  8 55  1  0
 10 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 43 78  1  0
 45 79  1  0
 48 80  1  0
 49 81  1  0
 50 82  1  0
 51 83  1  0
 52 84  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.397  -8.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.613  -7.482   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.403  -5.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.915  -6.474   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.971  -7.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   29  S   UNK     0      -5.573  -0.321   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      -7.212  -0.325   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.286  -1.789   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.352   1.066   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.008   5.366   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.326   6.136   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.326   7.676   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.007   8.446   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.341   7.676   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.342   6.136   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.353   0.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.102   1.403   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.642   1.428   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.432   0.106   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.684  -1.239   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.144  -1.264   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       0.023  -5.366   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.358  -6.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.361  -7.673   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.029  -8.446   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.306  -7.678   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.309  -6.138   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   27                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   34                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26    7                                                       
CONECT   28   26    8                                                       
CONECT   29   25   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   24   21                                                       
CONECT   34   20   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   14   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   13   10                                                       
CONECT   47    9   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

COMPND    HMDB0255393
HETATM    1  O1  UNL     1      -2.214  -5.570   0.579  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.913  -5.264   1.194  1.00  0.00           S  
HETATM    3  O2  UNL     1       0.129  -6.289   0.817  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.089  -5.300   2.874  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.320  -3.652   0.754  1.00  0.00           C  
HETATM    6  C2  UNL     1       1.022  -3.502   0.483  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.719  -4.348  -0.394  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.964  -3.798  -0.598  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.953  -2.642   0.172  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.807  -2.462   0.831  1.00  0.00           N  
HETATM   11  C6  UNL     1       3.953  -1.683   0.076  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.367  -2.058   0.032  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.952  -2.857   0.982  1.00  0.00           C  
HETATM   14  C9  UNL     1       7.282  -3.164   0.882  1.00  0.00           C  
HETATM   15  C10 UNL     1       8.075  -2.702  -0.145  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.486  -1.889  -1.114  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.133  -1.576  -1.013  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.570  -0.226   0.014  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.305   0.688   0.794  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.662   1.872   0.683  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.542   1.670  -0.163  1.00  0.00           C  
HETATM   22  N2  UNL     1       2.518   0.379  -0.565  1.00  0.00           N  
HETATM   23  C17 UNL     1       1.592   2.795  -0.344  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.066   4.164  -0.666  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.394   5.045   0.343  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.790   6.324  -0.008  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.860   6.715  -1.336  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.530   5.821  -2.339  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.133   4.541  -1.980  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.234   2.638  -0.121  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.506   3.593   0.612  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.730   3.001   0.794  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.659   1.755   0.173  1.00  0.00           C  
HETATM   34  N3  UNL     1      -0.462   1.538  -0.398  1.00  0.00           N  
HETATM   35  C28 UNL     1      -2.647   0.814   0.337  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.025   1.306   0.450  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.468   2.397  -0.226  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.765   2.800  -0.042  1.00  0.00           C  
HETATM   39  C32 UNL     1      -6.634   2.139   0.802  1.00  0.00           C  
HETATM   40  C33 UNL     1      -6.171   1.027   1.486  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.868   0.620   1.303  1.00  0.00           C  
HETATM   42  C35 UNL     1      -2.333  -0.641   0.424  1.00  0.00           C  
HETATM   43  N4  UNL     1      -1.235  -1.258   0.901  1.00  0.00           N  
HETATM   44  C36 UNL     1      -1.355  -2.567   0.595  1.00  0.00           C  
HETATM   45  C37 UNL     1      -2.572  -2.791  -0.083  1.00  0.00           C  
HETATM   46  C38 UNL     1      -3.172  -1.563  -0.180  1.00  0.00           C  
HETATM   47  C39 UNL     1      -4.471  -1.415  -0.850  1.00  0.00           C  
HETATM   48  C40 UNL     1      -5.588  -2.157  -0.502  1.00  0.00           C  
HETATM   49  C41 UNL     1      -6.782  -2.007  -1.169  1.00  0.00           C  
HETATM   50  C42 UNL     1      -6.904  -1.109  -2.209  1.00  0.00           C  
HETATM   51  C43 UNL     1      -5.788  -0.363  -2.563  1.00  0.00           C  
HETATM   52  C44 UNL     1      -4.596  -0.527  -1.883  1.00  0.00           C  
HETATM   53  H1  UNL     1      -0.355  -4.846   3.314  1.00  0.00           H  
HETATM   54  H2  UNL     1       1.355  -5.292  -0.849  1.00  0.00           H  
HETATM   55  H3  UNL     1       3.777  -4.197  -1.226  1.00  0.00           H  
HETATM   56  H4  UNL     1       1.556  -1.692   1.602  1.00  0.00           H  
HETATM   57  H5  UNL     1       5.315  -3.224   1.798  1.00  0.00           H  
HETATM   58  H6  UNL     1       7.734  -3.791   1.630  1.00  0.00           H  
HETATM   59  H7  UNL     1       9.117  -2.934  -0.236  1.00  0.00           H  
HETATM   60  H8  UNL     1       8.050  -1.490  -1.950  1.00  0.00           H  
HETATM   61  H9  UNL     1       5.651  -0.941  -1.763  1.00  0.00           H  
HETATM   62  H10 UNL     1       5.215   0.524   1.383  1.00  0.00           H  
HETATM   63  H11 UNL     1       4.015   2.773   1.180  1.00  0.00           H  
HETATM   64  H12 UNL     1       1.809  -0.074  -1.299  1.00  0.00           H  
HETATM   65  H13 UNL     1       2.328   4.706   1.353  1.00  0.00           H  
HETATM   66  H14 UNL     1       3.057   7.051   0.743  1.00  0.00           H  
HETATM   67  H15 UNL     1       3.166   7.710  -1.643  1.00  0.00           H  
HETATM   68  H16 UNL     1       2.572   6.094  -3.385  1.00  0.00           H  
HETATM   69  H17 UNL     1       1.881   3.852  -2.789  1.00  0.00           H  
HETATM   70  H18 UNL     1      -0.172   4.575   0.945  1.00  0.00           H  
HETATM   71  H19 UNL     1      -2.566   3.466   1.330  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.218   0.675  -1.034  1.00  0.00           H  
HETATM   73  H21 UNL     1      -3.790   2.908  -0.881  1.00  0.00           H  
HETATM   74  H22 UNL     1      -6.143   3.667  -0.570  1.00  0.00           H  
HETATM   75  H23 UNL     1      -7.662   2.488   0.923  1.00  0.00           H  
HETATM   76  H24 UNL     1      -6.840   0.502   2.150  1.00  0.00           H  
HETATM   77  H25 UNL     1      -4.548  -0.269   1.862  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.427  -0.782   1.500  1.00  0.00           H  
HETATM   79  H27 UNL     1      -2.984  -3.730  -0.466  1.00  0.00           H  
HETATM   80  H28 UNL     1      -5.499  -2.862   0.313  1.00  0.00           H  
HETATM   81  H29 UNL     1      -7.673  -2.595  -0.895  1.00  0.00           H  
HETATM   82  H30 UNL     1      -7.858  -0.984  -2.743  1.00  0.00           H  
HETATM   83  H31 UNL     1      -5.867   0.340  -3.374  1.00  0.00           H  
HETATM   84  H32 UNL     1      -3.767   0.111  -2.236  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   53
CONECT    5    6    6   44
CONECT    6    7   10
CONECT    7    8    8   54
CONECT    8    9   55
CONECT    9   10   11   11
CONECT   10   56
CONECT   11   12   18
CONECT   12   13   13   17
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   61
CONECT   18   19   19   22
CONECT   19   20   62
CONECT   20   21   21   63
CONECT   21   22   23
CONECT   22   64
CONECT   23   24   30   30
CONECT   24   25   25   29
CONECT   25   26   65
CONECT   26   27   27   66
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   69
CONECT   30   31   34
CONECT   31   32   32   70
CONECT   32   33   71
CONECT   33   34   35   35
CONECT   34   72
CONECT   35   36   42
CONECT   36   37   37   41
CONECT   37   38   73
CONECT   38   39   39   74
CONECT   39   40   75
CONECT   40   41   41   76
CONECT   41   77
CONECT   42   43   46   46
CONECT   43   44   78
CONECT   44   45   45
CONECT   45   46   79
CONECT   46   47
CONECT   47   48   48   52
CONECT   48   49   80
CONECT   49   50   50   81
CONECT   50   51   82
CONECT   51   52   52   83
CONECT   52   84
END

HMDB0255393
     RDKit          3D
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid
 84 92  0  0  0  0  0  0  0  0999 V2000
   -2.2138   -5.5701    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -5.2641    1.1943 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1288   -6.2889    0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -5.2999    2.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -3.6525    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.5019    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -4.3475   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -3.7982   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -2.6424    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -2.4623    0.8314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -1.6826    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -2.0580    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -2.8573    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823   -3.1645    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -2.7015   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -1.8887   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328   -1.5765   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.2264    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.6879    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.8717    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    1.6695   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.3793   -0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    2.7948   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    4.1644   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    5.0449    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    6.3240   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    6.7152   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    5.8211   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    4.5411   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    2.6376   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    3.5928    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    3.0015    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    1.7549    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    1.5375   -0.3981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    0.8142    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    1.3055    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678    2.3971   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653    2.7997   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    2.1388    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    1.0272    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    0.6197    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.6405    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -1.2578    0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -2.5669    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -2.7914   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.5629   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -1.4155   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878   -2.1569   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7816   -2.0069   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036   -1.1093   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -0.3631   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.5269   -1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -4.8463    3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -5.2921   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -4.1974   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -1.6923    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -3.2241    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340   -3.7907    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167   -2.9335   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501   -1.4898   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.9410   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    0.5244    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.7734    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -0.0738   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    4.7060    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    7.0511    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    7.7095   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    6.0944   -3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    3.8517   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    4.5747    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.4662    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.6755   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    2.9077   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    3.6673   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6622    2.4884    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401    0.5023    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -0.2692    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.7817    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -3.7299   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -2.8621    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727   -2.5951   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8579   -0.9845   -2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    0.3404   -3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    0.1112   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
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 10  6  1  0
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  4 53  1  0
  7 54  1  0
  8 55  1  0
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 51 83  1  0
 52 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonate	Generator
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulphonate	Generator
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulphonic acid	Generator

Chemical Formula

C₄₄H₃₂N₄O₃S

Average Molecular Weight

696.83

Monoisotopic Molecular Weight

696.21951208

IUPAC Name

5,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,15,17,19-decaene-2-sulfonic acid

Traditional Name

5,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,15,17,19-decaene-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=C2/N\C(\C=C2)=C(/C2=CC=C(N2)\C(=C2/N\C(\C=C2)=C(/C2=C(C=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H32N4O3S/c49-52(50,51)44-38-26-25-36(47-38)41(30-17-9-3-10-18-30)34-22-21-33(45-34)40(29-15-7-2-8-16-29)35-23-24-37(46-35)42(31-19-11-4-12-20-31)43-32(27-39(44)48-43)28-13-5-1-6-14-28/h1-27,45-48H,(H,49,50,51)/b40-33-,40-35-,41-34-,41-36-,42-37-,43-42-,44-38+,44-39+

InChI Key

KEVGQIWWJVJACU-KYZDZXIUSA-N

Chemical Taxonomy

Classification

Not classified

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	5.02	ALOGPS
logP	10.23	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	117.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	207.14 m³·mol⁻¹	ChemAxon
Polarizability	77.87 Å³	ChemAxon
Number of Rings	9	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]+	250.183	30932474
DeepCCS	[M-H]-	248.287	30932474
DeepCCS	[M-2H]-	282.091	30932474
DeepCCS	[M+Na]+	256.139	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid	OS(=O)(=O)C1=C2/N\C(\C=C2)=C(/C2=CC=C(N2)\C(=C2/N\C(\C=C2)=C(/C2=C(C=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	8711.9	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid	OS(=O)(=O)C1=C2/N\C(\C=C2)=C(/C2=CC=C(N2)\C(=C2/N\C(\C=C2)=C(/C2=C(C=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	4937.8	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid	OS(=O)(=O)C1=C2/N\C(\C=C2)=C(/C2=CC=C(N2)\C(=C2/N\C(\C=C2)=C(/C2=C(C=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	6782.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)[NH]2	6600.9	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)[NH]2	5776.0	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)[NH]2	8403.4	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #2	C[Si](C)(C)N1/C2=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)[NH]3	6316.1	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #2	C[Si](C)(C)N1/C2=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)[NH]3	5798.6	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #2	C[Si](C)(C)N1/C2=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)[NH]3	8272.6	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)[NH]1	6304.4	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)[NH]1	5868.2	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)[NH]1	8330.4	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #4	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)[NH]3	6412.1	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #4	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)[NH]3	5786.2	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #4	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)[NH]3	8347.2	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #5	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)[NH]1	6334.7	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #5	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)[NH]1	5941.9	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TMS,isomer #5	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)[NH]1	8321.4	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)N2[Si](C)(C)C	6302.8	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)N2[Si](C)(C)C	5917.0	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)N2[Si](C)(C)C	7851.0	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #10	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C(/C(C4=CC=CC=C4)=C4/C=C/C(=C/2C2=CC=CC=C2)[NH]4)N3[Si](C)(C)C)[NH]1	6100.0	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #10	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C(/C(C4=CC=CC=C4)=C4/C=C/C(=C/2C2=CC=CC=C2)[NH]4)N3[Si](C)(C)C)[NH]1	6063.2	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #10	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C(/C(C4=CC=CC=C4)=C4/C=C/C(=C/2C2=CC=CC=C2)[NH]4)N3[Si](C)(C)C)[NH]1	7798.2	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #11	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	6253.1	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #11	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	5912.1	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #11	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	7820.3	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #12	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)N3[Si](C)(C)C)[NH]2	6372.6	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #12	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)N3[Si](C)(C)C)[NH]2	5886.6	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #12	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)N3[Si](C)(C)C)[NH]2	7916.1	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #13	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)N1[Si](C)(C)C	6243.1	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #13	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)N1[Si](C)(C)C	5990.0	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #13	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)N1[Si](C)(C)C	7807.3	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #14	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C(/C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)N3[Si](C)(C)C	6211.0	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #14	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C(/C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)N3[Si](C)(C)C	5801.2	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #14	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C(/C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)N3[Si](C)(C)C	7737.6	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #15	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1\C=C/C(=C(\C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	6253.1	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #15	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1\C=C/C(=C(\C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	5912.1	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #15	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1\C=C/C(=C(\C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	7820.3	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #16	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)N1[Si](C)(C)C	6243.1	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #16	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)N1[Si](C)(C)C	5990.0	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #16	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)N1[Si](C)(C)C	7807.3	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #17	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)N3[Si](C)(C)C)[NH]1	6117.0	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #17	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)N3[Si](C)(C)C)[NH]1	5991.8	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #17	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)N3[Si](C)(C)C)[NH]1	7730.6	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C(/C(C4=CC=CC=C4)=C4/C=C/C(=C(\C5=CC=CC=C5)C5=C(C6=CC=CC=C6)C=C1[NH]5)[NH]4)N3[Si](C)(C)C)[NH]2	6282.7	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C(/C(C4=CC=CC=C4)=C4/C=C/C(=C(\C5=CC=CC=C5)C5=C(C6=CC=CC=C6)C=C1[NH]5)[NH]4)N3[Si](C)(C)C)[NH]2	5960.6	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C(/C(C4=CC=CC=C4)=C4/C=C/C(=C(\C5=CC=CC=C5)C5=C(C6=CC=CC=C6)C=C1[NH]5)[NH]4)N3[Si](C)(C)C)[NH]2	7912.3	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)N3[Si](C)(C)C)[NH]2	6372.6	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)N3[Si](C)(C)C)[NH]2	5886.6	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)N3[Si](C)(C)C)[NH]2	7916.1	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1N4[Si](C)(C)C)[NH]3)[NH]2	6330.2	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1N4[Si](C)(C)C)[NH]3)[NH]2	6036.3	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1N4[Si](C)(C)C)[NH]3)[NH]2	7904.0	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)N2[Si](C)(C)C	6302.8	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)N2[Si](C)(C)C	5917.0	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(/C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)N2[Si](C)(C)C	7851.0	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #6	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C/2S(=O)(=O)O)N3[Si](C)(C)C)[NH]1	6117.0	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #6	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C/2S(=O)(=O)O)N3[Si](C)(C)C)[NH]1	5991.8	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #6	C[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3\C=C/C(=C/2S(=O)(=O)O)N3[Si](C)(C)C)[NH]1	7730.6	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #7	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(/C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)N3[Si](C)(C)C	6211.0	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #7	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(/C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)N3[Si](C)(C)C	5801.2	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #7	C[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(/C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)N3[Si](C)(C)C	7737.6	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #8	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1\C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	6090.9	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #8	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1\C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	5894.9	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #8	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1\C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	7743.5	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #9	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	6090.9	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #9	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	5894.9	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,2TMS,isomer #9	C[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)N1[Si](C)(C)C	7743.5	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)[NH]2	6757.3	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)[NH]2	6022.8	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)/C1=C2\C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C1[NH]4)[NH]3)[NH]2	8242.7	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1/C2=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)[NH]3	6709.7	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1/C2=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)[NH]3	6038.1	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1/C2=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=C(C5=CC=CC=C5)C=C([NH]4)/C(S(=O)(=O)O)=C\1C=C2)[NH]3	8098.1	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)[NH]1	6647.4	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)[NH]1	6099.9	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\S(=O)(=O)O)C3=CC(C4=CC=CC=C4)=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2C2=CC=CC=C2)[NH]3)[NH]1	8177.5	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)[NH]3	6739.7	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)[NH]3	6027.7	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1/C2=C(/C3=CC=CC=C3)C3=C(C4=CC=CC=C4)C=C([NH]3)/C(S(=O)(=O)O)=C3/C=C/C(=C(\C4=CC=CC=C4)C4=CC=C([NH]4)/C(C4=CC=CC=C4)=C/1C=C2)[NH]3	8172.3	Standard polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)[NH]1	6660.9	Semi standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)[NH]1	6186.6	Standard non polar	33892256
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC(C3=CC=CC=C3)=C1/C(C1=CC=CC=C1)=C1/C=C/C(=C(\C3=CC=CC=C3)C3=CC=C([NH]3)/C(C3=CC=CC=C3)=C3/C=C/C(=C/2S(=O)(=O)O)[NH]3)[NH]1	8159.8	Standard polar	33892256

Spectra

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid (HMDB0255393)

MOL for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D MOL for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D SDF for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D-SDF for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

PDB for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D PDB for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

SMILES for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

INCHI for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

Structure for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D Structure for HMDB0255393 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized