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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:33:12 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Temoporfin

Description

Temoporfin is also known as foscan or m-THPC. Temoporfin is a drug which is used for use in the treatment of patients with advanced squamous cell carcinoma of the head and neck failing standard therapies and who are unsuitable for radiotherapy, surgery, or systemic chemotherapy [fda label]. Based on a literature review a significant number of articles have been published on Temoporfin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Temoporfin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Temoporfin 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

  Mrv1572004221606122D          

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M  END

HMDB0258804
     RDKit          3D
TEMOPORFIN
 84 92  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1572004221606122D          

 52 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0258804

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

> <INCHI_KEY>
LYPFDBRUNKHDGX-LWQDQPMZSA-N

> <FORMULA>
C44H32N4O4

> <MOLECULAR_WEIGHT>
680.764

> <EXACT_MASS>
680.242355526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
76.609938090063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaen-2-yl]phenol

> <JCHEM_LOGP>
9.214239379999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.54177918398005

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11580222230473

> <JCHEM_PKA_STRONGEST_BASIC>
5.603847114612982

> <JCHEM_POLAR_SURFACE_AREA>
138.28

> <JCHEM_REFRACTIVITY>
201.3374000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaen-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258804
     RDKit          3D
TEMOPORFIN
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 25 66  1  0
 28 67  1  0
 29 68  1  0
 31 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 40 75  1  0
 42 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 47 80  1  0
 49 81  1  0
 50 82  1  0
 51 83  1  0
 52 84  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.361  -7.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.653  -1.518   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.642   1.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.326   7.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.358  -6.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.113  -1.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.102   1.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.326   6.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.029  -8.446   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.456  -0.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.432   0.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.007   8.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.309  -6.138   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.180   1.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.144  -1.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.342   6.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.023  -5.366   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.377  -0.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.353   0.058   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.008   5.366   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.306  -7.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.720   1.148   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.684  -1.239   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.341   7.676   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -2.639  -8.450   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.523   2.462   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.475  -2.561   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.675   8.447   0.000  0.00  0.00           O+0
CONECT    1    5    9                                                       
CONECT    2    6   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8   12                                                       
CONECT    5    1   25                                                       
CONECT    6    2   26                                                       
CONECT    7    3   27                                                       
CONECT    8    4   28                                                       
CONECT    9    1   29                                                       
CONECT   10    2   30                                                       
CONECT   11    3   31                                                       
CONECT   12    4   32                                                       
CONECT   13   15   33                                                       
CONECT   14   16   34                                                       
CONECT   15   13   35                                                       
CONECT   16   14   36                                                       
CONECT   17   19   37                                                       
CONECT   18   20   38                                                       
CONECT   19   17   39                                                       
CONECT   20   18   40                                                       
CONECT   21   25   29                                                       
CONECT   22   26   30                                                       
CONECT   23   27   31                                                       
CONECT   24   28   32                                                       
CONECT   25    5   21   41                                                  
CONECT   26    6   22   42                                                  
CONECT   27    7   23   43                                                  
CONECT   28    8   24   44                                                  
CONECT   29    9   21   49                                                  
CONECT   30   10   22   50                                                  
CONECT   31   11   23   51                                                  
CONECT   32   12   24   52                                                  
CONECT   33   13   41   45                                                  
CONECT   34   14   41   46                                                  
CONECT   35   15   42   45                                                  
CONECT   36   16   43   46                                                  
CONECT   37   17   42   47                                                  
CONECT   38   18   43   48                                                  
CONECT   39   19   44   47                                                  
CONECT   40   20   44   48                                                  
CONECT   41   25   33   34                                                  
CONECT   42   26   35   37                                                  
CONECT   43   27   36   38                                                  
CONECT   44   28   39   40                                                  
CONECT   45   33   35                                                       
CONECT   46   34   36                                                       
CONECT   47   37   39                                                       
CONECT   48   38   40                                                       
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

COMPND    HMDB0258804
HETATM    1  O1  UNL     1       5.531   5.622   1.937  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.775   5.079   0.915  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.930   5.481  -0.412  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.156   4.912  -1.399  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.214   3.942  -1.122  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.055   3.542   0.181  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.824   4.106   1.163  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.031   2.501   0.499  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.754   3.019   0.669  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.216   4.417   0.773  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.995   4.299  -0.084  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.341   2.845   0.159  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.326   2.235   0.790  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.446   2.073  -0.127  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.538   0.679  -0.302  1.00  0.00           C  
HETATM   16  N2  UNL     1      -1.946  -0.332   0.353  1.00  0.00           N  
HETATM   17  C14 UNL     1      -2.368  -1.464  -0.226  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.263  -1.175  -1.285  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.371   0.183  -1.335  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.063  -2.816   0.031  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.802  -3.352   0.275  1.00  0.00           C  
HETATM   22  N3  UNL     1       0.217  -2.505   0.189  1.00  0.00           N  
HETATM   23  C19 UNL     1       1.368  -3.133   0.439  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.042  -4.526   0.712  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.266  -4.650   0.611  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.563  -2.383   0.389  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.671  -0.991   0.572  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.762  -0.485   1.330  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.615   0.856   1.361  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.438   1.157   0.623  1.00  0.00           C  
HETATM   31  N4  UNL     1       1.893   0.022   0.159  1.00  0.00           N  
HETATM   32  C27 UNL     1       3.778  -3.191   0.137  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.113  -3.531  -1.156  1.00  0.00           C  
HETATM   34  C29 UNL     1       5.242  -4.289  -1.408  1.00  0.00           C  
HETATM   35  O2  UNL     1       5.562  -4.621  -2.727  1.00  0.00           O  
HETATM   36  C30 UNL     1       6.049  -4.715  -0.349  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.711  -4.372   0.950  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.580  -3.616   1.166  1.00  0.00           C  
HETATM   39  C33 UNL     1      -3.137  -3.829   0.018  1.00  0.00           C  
HETATM   40  C34 UNL     1      -4.009  -4.039   1.051  1.00  0.00           C  
HETATM   41  C35 UNL     1      -4.993  -5.022   0.949  1.00  0.00           C  
HETATM   42  O3  UNL     1      -5.890  -5.277   1.950  1.00  0.00           O  
HETATM   43  C36 UNL     1      -5.087  -5.786  -0.199  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.208  -5.583  -1.259  1.00  0.00           C  
HETATM   45  C38 UNL     1      -3.247  -4.596  -1.113  1.00  0.00           C  
HETATM   46  C39 UNL     1      -3.688   2.908  -0.272  1.00  0.00           C  
HETATM   47  C40 UNL     1      -4.447   3.270   0.794  1.00  0.00           C  
HETATM   48  C41 UNL     1      -5.566   4.040   0.561  1.00  0.00           C  
HETATM   49  O4  UNL     1      -6.334   4.399   1.682  1.00  0.00           O  
HETATM   50  C42 UNL     1      -5.941   4.457  -0.717  1.00  0.00           C  
HETATM   51  C43 UNL     1      -5.132   4.064  -1.785  1.00  0.00           C  
HETATM   52  C44 UNL     1      -4.003   3.287  -1.562  1.00  0.00           C  
HETATM   53  H1  UNL     1       6.210   6.332   1.706  1.00  0.00           H  
HETATM   54  H2  UNL     1       5.674   6.251  -0.641  1.00  0.00           H  
HETATM   55  H3  UNL     1       4.272   5.225  -2.449  1.00  0.00           H  
HETATM   56  H4  UNL     1       2.617   3.515  -1.950  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.724   3.809   2.223  1.00  0.00           H  
HETATM   58  H6  UNL     1      -0.095   4.604   1.844  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.928   5.185   0.515  1.00  0.00           H  
HETATM   60  H8  UNL     1      -0.801   4.470  -1.143  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.783   4.961   0.342  1.00  0.00           H  
HETATM   62  H10 UNL     1      -1.252  -0.246   1.223  1.00  0.00           H  
HETATM   63  H11 UNL     1      -3.789  -1.885  -1.949  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.994   0.756  -2.046  1.00  0.00           H  
HETATM   65  H13 UNL     1       1.794  -5.263   0.947  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.840  -5.534   0.749  1.00  0.00           H  
HETATM   67  H15 UNL     1       4.578  -1.042   1.804  1.00  0.00           H  
HETATM   68  H16 UNL     1       4.305   1.527   1.867  1.00  0.00           H  
HETATM   69  H17 UNL     1       0.972  -0.060  -0.473  1.00  0.00           H  
HETATM   70  H18 UNL     1       3.507  -3.217  -2.022  1.00  0.00           H  
HETATM   71  H19 UNL     1       6.146  -4.055  -3.321  1.00  0.00           H  
HETATM   72  H20 UNL     1       6.937  -5.314  -0.573  1.00  0.00           H  
HETATM   73  H21 UNL     1       6.364  -4.722   1.734  1.00  0.00           H  
HETATM   74  H22 UNL     1       4.355  -3.375   2.219  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.924  -3.438   1.935  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.941  -4.803   2.835  1.00  0.00           H  
HETATM   77  H25 UNL     1      -5.833  -6.548  -0.307  1.00  0.00           H  
HETATM   78  H26 UNL     1      -4.256  -6.159  -2.163  1.00  0.00           H  
HETATM   79  H27 UNL     1      -2.573  -4.467  -1.974  1.00  0.00           H  
HETATM   80  H28 UNL     1      -4.171   2.960   1.772  1.00  0.00           H  
HETATM   81  H29 UNL     1      -7.173   4.966   1.596  1.00  0.00           H  
HETATM   82  H30 UNL     1      -6.826   5.063  -0.868  1.00  0.00           H  
HETATM   83  H31 UNL     1      -5.386   4.363  -2.790  1.00  0.00           H  
HETATM   84  H32 UNL     1      -3.426   3.027  -2.436  1.00  0.00           H  
CONECT    1    2   53
CONECT    2    3    3    7
CONECT    3    4   54
CONECT    4    5    5   55
CONECT    5    6   56
CONECT    6    7    7    8
CONECT    7   57
CONECT    8    9    9   30
CONECT    9   10   13
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   13   14
CONECT   14   15   15   46
CONECT   15   16   19
CONECT   16   17   62
CONECT   17   18   20   20
CONECT   18   19   19   63
CONECT   19   64
CONECT   20   21   39
CONECT   21   22   22   25
CONECT   22   23
CONECT   23   24   26   26
CONECT   24   25   25   65
CONECT   25   66
CONECT   26   27   32
CONECT   27   28   28   31
CONECT   28   29   67
CONECT   29   30   30   68
CONECT   30   31
CONECT   31   69
CONECT   32   33   33   38
CONECT   33   34   70
CONECT   34   35   36   36
CONECT   35   71
CONECT   36   37   72
CONECT   37   38   38   73
CONECT   38   74
CONECT   39   40   40   45
CONECT   40   41   75
CONECT   41   42   43   43
CONECT   42   76
CONECT   43   44   77
CONECT   44   45   45   78
CONECT   45   79
CONECT   46   47   47   52
CONECT   47   48   80
CONECT   48   49   50   50
CONECT   49   81
CONECT   50   51   82
CONECT   51   52   52   83
CONECT   52   84
END

HMDB0258804
     RDKit          3D
TEMOPORFIN
 84 92  0  0  0  0  0  0  0  0999 V2000
    5.5305    5.6224    1.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    5.0787    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    5.4805   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    4.9122   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    3.9420   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    3.5417    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    4.1057    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    2.5013    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    3.0190    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    4.4169    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    4.2990   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    2.8452    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.2347    0.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    2.0728   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.6794   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -0.3317    0.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -1.4643   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -1.1750   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.1831   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -2.8157    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.3521    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -2.5052    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -3.1334    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -4.5262    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -4.6497    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.3831    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin	ChEBI
3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol	ChEBI
3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol	ChEBI
Foscan	ChEBI
m-THPC	ChEBI
Meso-tetrahydroxyphenylchlorin	ChEBI

Chemical Formula

C₄₄H₃₂N₄O₄

Average Molecular Weight

680.764

Monoisotopic Molecular Weight

680.242355526

IUPAC Name

3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaen-2-yl]phenol

Traditional Name

3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaen-2-yl]phenol

CAS Registry Number

Not Available

SMILES

OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

InChI Key

LYPFDBRUNKHDGX-LWQDQPMZSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	9.21	ChemAxon
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	201.34 m³·mol⁻¹	ChemAxon
Polarizability	76.61 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]+	245.196	30932474
DeepCCS	[M-H]-	243.3	30932474
DeepCCS	[M-2H]-	277.076	30932474
DeepCCS	[M+Na]+	251.089	30932474
AllCCS	[M+H]+	265.5	32859911
AllCCS	[M+H-H2O]+	264.5	32859911
AllCCS	[M+NH4]+	266.3	32859911
AllCCS	[M+Na]+	266.6	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	199.3	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Not Available

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

DB11630

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54754

KEGG Compound ID

C11730

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Temoporfin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

9437

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 Temoporfin (HMDB0258804)

MOL for HMDB0258804 (Temoporfin)

3D MOL for HMDB0258804 (Temoporfin)

3D SDF for HMDB0258804 (Temoporfin)

3D-SDF for HMDB0258804 (Temoporfin)

PDB for HMDB0258804 (Temoporfin)

3D PDB for HMDB0258804 (Temoporfin)

SMILES for HMDB0258804 (Temoporfin)

INCHI for HMDB0258804 (Temoporfin)

Structure for HMDB0258804 (Temoporfin)

3D Structure for HMDB0258804 (Temoporfin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices