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Showing metabocard for Tetraphenylporphyrin (HMDB0247653)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:41:14 UTC
Update Date2021-09-26 22:57:28 UTC
HMDB IDHMDB0247653
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetraphenylporphyrin
DescriptionTetraphenylporphyrin is also known as TPP. Based on a literature review a significant number of articles have been published on Tetraphenylporphyrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetraphenylporphyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetraphenylporphyrin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247653 (Tetraphenylporphyrin)

  Mrv1652309112102412D          

 48 56  0  0  0  0            999 V2000
    0.0153   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 48  1  0  0  0  0
  8 48  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247653 (Tetraphenylporphyrin)

HMDB0247653
     RDKit          3D
Tetraphenylporphyrin
 78 86  0  0  0  0  0  0  0  0999 V2000
    2.9590   -3.4451   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -2.4411   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -1.2168   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -1.5733   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.8939   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D SDF for HMDB0247653 (Tetraphenylporphyrin)

  Mrv1652309112102412D          

 48 56  0  0  0  0            999 V2000
    0.0153   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8676    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3109    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 15 40  1  0  0  0  0
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 42 47  1  0  0  0  0
 11 48  1  0  0  0  0
  8 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247653

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=CC=C1\C(=C1\C=CC(=N1)\C(=C1/N\C(\C=C1)=C(/C1=N/C(/C=C1)=C2/C1=CC=CC=C1)C1=CC=CC=C1)\C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

> <INCHI_KEY>
YNHJECZULSZAQK-LWQDQPMZSA-N

> <FORMULA>
C44H30N4

> <MOLECULAR_WEIGHT>
614.752

> <EXACT_MASS>
614.247046982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
73.30370732329476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,12,17-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(23),12,14,16,18(21),19-undecaene

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
11.220980670000001

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.683185777382725

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.082376600467185

> <JCHEM_PKA_STRONGEST_BASIC>
5.177641443768974

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
193.0013999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7,12,17-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(23),12,14,16,18(21),19-undecaene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247653 (Tetraphenylporphyrin)

HMDB0247653
     RDKit          3D
Tetraphenylporphyrin
 78 86  0  0  0  0  0  0  0  0999 V2000
    2.9590   -3.4451   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -2.4411   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -1.2168   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -1.5733   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.8939   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -3.3626   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -4.8413   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -5.7285   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -7.0888   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -7.5577    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -6.6694    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -5.3089    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6272    2.8980   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    3.3498    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    4.8440    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    5.4823   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    6.8679   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    7.6126    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    6.9538    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    5.5670    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    2.5974    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    3.0259    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    2.1258    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    1.1780    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.4838   -0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.1176   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    0.3974   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    0.1697    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    0.4401    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    0.9261   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    1.1650   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    0.8845   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    3.4663   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    2.4708   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -4.4891   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -2.4818   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0091   -8.6491    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0246    7.3673   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7172    3.9087    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7621    1.0768   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    4.5319   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749    2.5414   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 40  3  1  0
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 44 74  1  0
 45 75  1  0
 46 76  1  0
 47 77  1  0
 48 78  1  0
M  END
Download

PDB for HMDB0247653 (Tetraphenylporphyrin)

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       0.029  -8.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.306  -7.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.309  -6.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.023  -5.366   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       1.361  -7.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.021  -3.826   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      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.353   0.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.102   1.403   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.642   1.428   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.432   0.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.684  -1.239   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.144  -1.264   0.000  0.00  0.00           C+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      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.377  -0.127   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.113  -1.479   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.653  -1.518   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.456  -0.204   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.720   1.148   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.180   1.187   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+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   26                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   42                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    7   27                                                  
CONECT   27   26   23                                                       
CONECT   28   22   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   16   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   15   41                                                       
CONECT   41   40   13                                                       
CONECT   42   12   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   11    8                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  112    0
END
Download

3D PDB for HMDB0247653 (Tetraphenylporphyrin)

COMPND    HMDB0247653
HETATM    1  C1  UNL     1       2.959  -3.445  -0.531  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.814  -2.441  -0.432  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.066  -1.217  -0.214  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.774  -1.573  -0.196  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.636  -2.894  -0.380  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.334  -3.363  -0.377  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.265  -4.841  -0.217  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.510  -5.728  -1.215  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.414  -7.089  -0.963  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.074  -7.558   0.280  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.176  -6.669   1.292  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.076  -5.309   1.029  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.857  -2.625  -0.520  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.874  -3.157  -1.350  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.899  -2.259  -1.318  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.477  -1.207  -0.469  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.242  -1.451   0.000  1.00  0.00           N  
HETATM   18  C16 UNL     1      -3.351  -0.126  -0.259  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.811  -0.402  -0.052  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.666  -0.563  -1.092  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.996  -0.815  -0.787  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.427  -0.898   0.517  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.545  -0.731   1.562  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.225  -0.482   1.262  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.066   1.221  -0.234  1.00  0.00           C  
HETATM   26  N3  UNL     1      -1.777   1.564  -0.077  1.00  0.00           N  
HETATM   27  C24 UNL     1      -1.627   2.898  -0.067  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.332   3.350   0.090  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.252   4.844   0.092  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.162   5.482  -1.123  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.095   6.868  -1.123  1.00  0.00           C  
HETATM   32  C29 UNL     1      -0.114   7.613   0.022  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.204   6.954   1.228  1.00  0.00           C  
HETATM   34  C31 UNL     1      -0.273   5.567   1.263  1.00  0.00           C  
HETATM   35  C32 UNL     1       0.843   2.597   0.261  1.00  0.00           C  
HETATM   36  C33 UNL     1       1.776   3.026   1.236  1.00  0.00           C  
HETATM   37  C34 UNL     1       2.801   2.126   1.200  1.00  0.00           C  
HETATM   38  C35 UNL     1       2.459   1.178   0.205  1.00  0.00           C  
HETATM   39  N4  UNL     1       1.277   1.484  -0.348  1.00  0.00           N  
HETATM   40  C36 UNL     1       3.352   0.118  -0.035  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.822   0.397  -0.087  1.00  0.00           C  
HETATM   42  C38 UNL     1       5.605   0.170   1.012  1.00  0.00           C  
HETATM   43  C39 UNL     1       6.949   0.440   0.923  1.00  0.00           C  
HETATM   44  C40 UNL     1       7.477   0.926  -0.248  1.00  0.00           C  
HETATM   45  C41 UNL     1       6.706   1.165  -1.374  1.00  0.00           C  
HETATM   46  C42 UNL     1       5.348   0.885  -1.262  1.00  0.00           C  
HETATM   47  C43 UNL     1      -2.939   3.466  -0.234  1.00  0.00           C  
HETATM   48  C44 UNL     1      -3.803   2.471  -0.334  1.00  0.00           C  
HETATM   49  H1  UNL     1       3.183  -4.489  -0.694  1.00  0.00           H  
HETATM   50  H2  UNL     1       4.896  -2.482  -0.496  1.00  0.00           H  
HETATM   51  H3  UNL     1       0.783  -5.351  -2.212  1.00  0.00           H  
HETATM   52  H4  UNL     1       0.618  -7.774  -1.784  1.00  0.00           H  
HETATM   53  H5  UNL     1       0.009  -8.649   0.439  1.00  0.00           H  
HETATM   54  H6  UNL     1      -0.442  -7.050   2.260  1.00  0.00           H  
HETATM   55  H7  UNL     1      -0.284  -4.658   1.866  1.00  0.00           H  
HETATM   56  H8  UNL     1      -1.867  -4.106  -1.918  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.862  -2.362  -1.854  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.659  -0.809   0.701  1.00  0.00           H  
HETATM   59  H11 UNL     1      -5.334  -0.497  -2.108  1.00  0.00           H  
HETATM   60  H12 UNL     1      -7.715  -0.951  -1.565  1.00  0.00           H  
HETATM   61  H13 UNL     1      -8.484  -1.098   0.710  1.00  0.00           H  
HETATM   62  H14 UNL     1      -6.874  -0.794   2.586  1.00  0.00           H  
HETATM   63  H15 UNL     1      -4.521  -0.349   2.065  1.00  0.00           H  
HETATM   64  H16 UNL     1      -0.144   4.927  -2.073  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.025   7.367  -2.079  1.00  0.00           H  
HETATM   66  H18 UNL     1      -0.060   8.703  -0.012  1.00  0.00           H  
HETATM   67  H19 UNL     1      -0.218   7.542   2.120  1.00  0.00           H  
HETATM   68  H20 UNL     1      -0.347   5.056   2.222  1.00  0.00           H  
HETATM   69  H21 UNL     1       1.717   3.909   1.900  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.708   2.160   1.831  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.761   0.928  -1.168  1.00  0.00           H  
HETATM   72  H24 UNL     1       5.128  -0.211   1.893  1.00  0.00           H  
HETATM   73  H25 UNL     1       7.566   0.261   1.791  1.00  0.00           H  
HETATM   74  H26 UNL     1       8.549   1.118  -0.246  1.00  0.00           H  
HETATM   75  H27 UNL     1       7.159   1.545  -2.265  1.00  0.00           H  
HETATM   76  H28 UNL     1       4.762   1.077  -2.151  1.00  0.00           H  
HETATM   77  H29 UNL     1      -3.126   4.532  -0.264  1.00  0.00           H  
HETATM   78  H30 UNL     1      -4.875   2.541  -0.467  1.00  0.00           H  
CONECT    1    2    2    5   49
CONECT    2    3   50
CONECT    3    4    4   40
CONECT    4    5
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8   12
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   12   54
CONECT   12   55
CONECT   13   14   14   17
CONECT   14   15   56
CONECT   15   16   16   57
CONECT   16   17   18
CONECT   17   58
CONECT   18   19   25   25
CONECT   19   20   20   24
CONECT   20   21   59
CONECT   21   22   22   60
CONECT   22   23   61
CONECT   23   24   24   62
CONECT   24   63
CONECT   25   26   48
CONECT   26   27   27
CONECT   27   28   47
CONECT   28   29   35   35
CONECT   29   30   30   34
CONECT   30   31   64
CONECT   31   32   32   65
CONECT   32   33   66
CONECT   33   34   34   67
CONECT   34   68
CONECT   35   36   39
CONECT   36   37   37   69
CONECT   37   38   70
CONECT   38   39   40   40
CONECT   39   71
CONECT   40   41
CONECT   41   42   42   46
CONECT   42   43   72
CONECT   43   44   44   73
CONECT   44   45   74
CONECT   45   46   46   75
CONECT   46   76
CONECT   47   48   48   77
CONECT   48   78
END
Download

SMILES for HMDB0247653 (Tetraphenylporphyrin)

N1C2=CC=C1\C(=C1\C=CC(=N1)\C(=C1/N\C(\C=C1)=C(/C1=N/C(/C=C1)=C2/C1=CC=CC=C1)C1=CC=CC=C1)\C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0247653 (Tetraphenylporphyrin)

InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Meso-tetraphenylporphineChEBI
TPPChEBI
Chemical FormulaC44H30N4
Average Molecular Weight614.752
Monoisotopic Molecular Weight614.247046982
IUPAC Name2,7,12,17-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(23),12,14,16,18(21),19-undecaene
Traditional Name2,7,12,17-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(23),12,14,16,18(21),19-undecaene
CAS Registry NumberNot Available
SMILES
N1C2=CC=C1\C(=C1\C=CC(=N1)\C(=C1/N\C(\C=C1)=C(/C1=N/C(/C=C1)=C2/C1=CC=CC=C1)C1=CC=CC=C1)\C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChI KeyYNHJECZULSZAQK-LWQDQPMZSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetraphenylporphyrin 10V, Positive-QTOFsplash10-014i-0000009000-59f7b99f1a57a244a8932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetraphenylporphyrin 20V, Positive-QTOFsplash10-014i-0000009000-59f7b99f1a57a244a8932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetraphenylporphyrin 40V, Positive-QTOFsplash10-03dr-0000098000-97231ae0a2f1b9765a4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetraphenylporphyrin 10V, Negative-QTOFsplash10-03di-0000009000-fab821355ed33c1545a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetraphenylporphyrin 20V, Negative-QTOFsplash10-03di-0000009000-fab821355ed33c1545a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetraphenylporphyrin 40V, Negative-QTOFsplash10-0bt9-0000095000-eaeb94ceffe2af10d3272021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10291672
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetraphenylporphyrin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID52279
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]