NP-MRD: Showing NP-Card for Peroxyacetic acid uroporphyrin III (NP0087047)

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Record Information

Version

2.0

Created at

2022-05-11 16:38:25 UTC

Updated at

2022-05-11 16:38:25 UTC

NP-MRD ID

NP0087047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peroxyacetic acid uroporphyrin III

Description

Peroxyacetic acid uroporphyrin III belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Uroporphyrin are porphyrins with four acetic acid and four propionic acid side chains attached to the pyrrole rings. Peroxyacetic acid uroporphyrin III is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

HMDB03329.mol
  Mrv0541 02231219412D          

 61 65  0  0  0  0            999 V2000
   -1.8229    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    1.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -1.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2871   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9386   -0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6710   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0861   -2.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3815   -3.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0210   -4.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 21 24  1  0  0  0  0
  2 24  2  0  0  0  0
 11 33  1  0  0  0  0
 10 25  1  0  0  0  0
 25 29  1  0  0  0  0
 17 26  1  0  0  0  0
 16 41  1  0  0  0  0
 26 37  1  0  0  0  0
 23 45  1  0  0  0  0
 22 27  1  0  0  0  0
 27 49  1  0  0  0  0
  5 28  1  0  0  0  0
  1 53  1  0  0  0  0
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 30 32  2  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 39 61  1  0  0  0  0
M  END

     RDKit          3D

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M  END

HMDB03329.mol
  Mrv0541 02231219412D          

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M  END
> <DATABASE_ID>
NP0087047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
LSLPFWLVSBAOHZ-UJJXFSCMSA-N

> <FORMULA>
C40H38N4O17

> <MOLECULAR_WEIGHT>
846.7463

> <EXACT_MASS>
846.22319581

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.8191929050217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
3.431376459666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.5412336796159205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.156583584515822

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008111228251555

> <JCHEM_POLAR_SURFACE_AREA>
364.99

> <JCHEM_REFRACTIVITY>
202.9584000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03329.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.403   3.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.031   2.092   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.470   2.092   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.823   3.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.052   4.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.836   3.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.219   2.871   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.219   1.315   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.645   0.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.597   1.889   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.739   3.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.986  -0.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.001  -2.283   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.449  -2.283   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.797  -3.679   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.992  -4.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.345  -3.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.861  -4.019   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.240  -3.040   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.240  -1.487   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.658  -0.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.597  -2.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.731  -3.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.004   0.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.135   1.889   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.772  -4.352   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.136  -2.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.981   6.013   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.919   0.532   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.445   0.532   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.219  -0.808   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.212   1.860   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.307   4.675   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.831   4.899   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.786   3.691   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.399   6.330   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.986  -5.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.413  -6.455   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.413  -8.001   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.627  -5.508   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.992  -6.169   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.634  -6.953   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.712  -6.176   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.634  -8.479   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.291  -4.841   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.814  -5.073   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.775  -3.870   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.374  -6.507   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.917  -0.715   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.446  -0.715   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.219   0.623   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.213  -2.044   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.834   4.169   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.058   5.692   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.851   6.648   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.490   6.260   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.648   6.783   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.648   8.323   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.686   9.093   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.981   9.093   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.506  -9.093   0.000  0.00  0.00           O+0
CONECT    1    2    5   53                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1   28                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10    7   33                                                  
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   13   26                                                  
CONECT   18   15   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   19   45                                                  
CONECT   24   21    2                                                       
CONECT   25   10   29                                                       
CONECT   26   17   37                                                       
CONECT   27   22   49                                                       
CONECT   28    5   57                                                       
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   61                                                       
CONECT   40   38                                                            
CONECT   41   16   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   27   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    1   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   28   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   39                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

View in JSmol

Synonyms

Value	Source
Peroxyacetate uroporphyrin III	Generator
C,C,C,3-Tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23H-porphine-2-ethaneperoxoate	HMDB
C,C,C,3-Tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23H-porphine-2-ethaneperoxoic acid	HMDB
3-[20-(2-Carbonoperoxoylethyl)-9,14-bis(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₄₀H₃₈N₄O₁₇

Average Mass

846.7463 Da

Monoisotopic Mass

846.22320 Da

IUPAC Name

3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

InChI Identifier

InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChI Key

LSLPFWLVSBAOHZ-UJJXFSCMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.56	ALOGPS
logP	3.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	364.99 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	202.96 m³·mol⁻¹	ChemAxon
Polarizability	85.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0003330

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023143

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

6887

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peroxyacetic acid uroporphyrin III (NP0087047)

MOL for NP0087047 (Peroxyacetic acid uroporphyrin III)

3D MOL for NP0087047 (Peroxyacetic acid uroporphyrin III)

3D SDF for NP0087047 (Peroxyacetic acid uroporphyrin III)

3D-SDF for NP0087047 (Peroxyacetic acid uroporphyrin III)

PDB for NP0087047 (Peroxyacetic acid uroporphyrin III)

3D PDB for NP0087047 (Peroxyacetic acid uroporphyrin III)

SMILES for NP0087047 (Peroxyacetic acid uroporphyrin III)

INCHI for NP0087047 (Peroxyacetic acid uroporphyrin III)

Structure for NP0087047 (Peroxyacetic acid uroporphyrin III)

3D Structure for NP0087047 (Peroxyacetic acid uroporphyrin III)