NP-MRD: Showing NP-Card for Uroporphyrin I (NP0086670)

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Record Information

Version

2.0

Created at

2022-05-11 16:27:42 UTC

Updated at

2022-05-11 16:27:42 UTC

NP-MRD ID

NP0086670

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Uroporphyrin I

Description

Uroporphyrin I 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 is the porphyrin produced by oxidation of the methylene bridges in uroporphyrinogen. Uroporphyrin I is a weakly acidic compound (based on its pKa). Uroporphyrin I exists in all eukaryotes, ranging from yeast to humans. In humans, uroporphyrin I is involved in the metabolic disorder called congenital erythropoietic porphyria (cep) or gunther disease pathway. Uroporphyrin I is a potentially toxic compound. Uroporphyrin I is found in Apis cerana. Uroporphyrin I was first documented in 1996 (PMID: 8821859). Hepatic porphyrias are characterized by acute neurological attacks (seizures, psychosis, extreme back and abdominal pain, and an acute polyneuropathy), while the erythropoietic forms present with skin problems (usually a light-sensitive blistering rash and increased hair growth) (PMID: 11504054) (PMID: 12495451) (PMID: 12721665) (PMID: 12482484).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218502D          

 60 64  0  0  0  0            999 V2000
   -1.4888    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    4.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    2.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4320    2.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4925   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1440    3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2995   -2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2198   -3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -0.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  2  0  0  0  0
 31 38  2  0  0  0  0
 32 39  1  0  0  0  0
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 49 53  1  0  0  0  0
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  5  8  1  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 41 44  1  0  0  0  0
 43 49  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 02231218502D          

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 39 45  1  0  0  0  0
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 40 47  1  0  0  0  0
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 41 49  1  0  0  0  0
 42 50  1  0  0  0  0
 42 51  2  0  0  0  0
 43 52  1  0  0  0  0
 49 53  1  0  0  0  0
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 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
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  5  8  1  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 41 44  1  0  0  0  0
 43 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <INCHI_KEY>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <FORMULA>
C40H38N4O16

> <MOLECULAR_WEIGHT>
830.7469

> <EXACT_MASS>
830.228281188

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
84.92223249243303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
3.512340196666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.5332794019939295

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1649771690291857

> <JCHEM_POLAR_SURFACE_AREA>
355.76

> <JCHEM_REFRACTIVITY>
201.3214000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uroporphyrin I

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.779   3.847   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.875   2.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.414   3.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.751   5.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.189   1.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.417   2.786   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.014   3.656   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.669   1.612   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.080   6.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.917  -0.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.180   4.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.351   3.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.045   7.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.189  -1.435   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.722   4.122   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.402   5.452   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.680   3.868   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.676   1.577   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -5.360   8.507   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.694   8.450   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.882  -2.814   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.662  -1.669   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.818   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.673   5.409   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.203   1.429   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.786  -3.889   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.417  -2.836   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.414  -3.189   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.353   2.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.002   6.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.783   0.007   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.800  -5.424   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.159  -4.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.014  -3.705   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.124   4.186   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.995   7.729   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.332   5.409   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.168  -1.414   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.144  -6.187   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.701  -4.200   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.365  -3.125   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.658   4.186   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.826  -2.807   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.640  -1.612   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -4.151  -7.736   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.466  -5.395   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.443  -5.551   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.478  -2.878   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.715  -3.861   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.422   5.530   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.422   2.857   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.367  -2.836   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.864  -5.388   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.117  -4.179   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.271  -6.024   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.665  -4.193   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.318  -5.501   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.412  -7.559   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.820  -8.188   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.154  -8.436   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    8                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3    5                                                       
CONECT    9    4   13                                                       
CONECT   10    5   14                                                       
CONECT   11    6   15   16                                                  
CONECT   12    7   17   18                                                  
CONECT   13    9   19   20                                                  
CONECT   14   10   21   22                                                  
CONECT   15   11                                                            
CONECT   16   11                                                            
CONECT   17   12   23   24                                                  
CONECT   18   12   25                                                       
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14   26   27                                                  
CONECT   22   14   28                                                       
CONECT   23   17   29   25                                                  
CONECT   24   17   30                                                       
CONECT   25   18   31   23                                                  
CONECT   26   21   32   28                                                  
CONECT   27   21   33                                                       
CONECT   28   22   34   26                                                  
CONECT   29   23   35                                                       
CONECT   30   24   36   37                                                  
CONECT   31   25   38                                                       
CONECT   32   26   39                                                       
CONECT   33   27   40                                                       
CONECT   34   28   41                                                       
CONECT   35   29   42                                                       
CONECT   36   30                                                            
CONECT   37   30                                                            
CONECT   38   31   43   44                                                  
CONECT   39   32   45   46                                                  
CONECT   40   33   47   48                                                  
CONECT   41   34   49   44                                                  
CONECT   42   35   50   51                                                  
CONECT   43   38   52   49                                                  
CONECT   44   38   41                                                       
CONECT   45   39                                                            
CONECT   46   39                                                            
CONECT   47   40                                                            
CONECT   48   40                                                            
CONECT   49   41   53   43                                                  
CONECT   50   42                                                            
CONECT   51   42                                                            
CONECT   52   43   54                                                       
CONECT   53   49   55                                                       
CONECT   54   52   56   57                                                  
CONECT   55   53   58                                                       
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Value	Source
2,7,12,17-Porphinetetrapropionic acid	ChEBI
3,8,13,18-Tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionic acid	ChEBI
2,7,12,17-Porphinetetrapropionate	Generator
3,8,13,18-Tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionate	Generator
3,3',3'',3'''-(3,8,13,18-tetrakis-carboxymethyl-21H,23H-porphine-2,7,12,17-tetrayl)-tetrakis-propionate	HMDB
3,3',3'',3'''-(3,8,13,18-tetrakis-carboxymethyl-21H,23H-porphine-2,7,12,17-tetrayl)-tetrakis-propionic acid	HMDB
3,3',3'',3'''-(3,8,13,18-tetrakis-carboxymethyl-porphyrin-2,7,12,17-tetrayl)-tetra-propionate	HMDB
3,3',3'',3'''-(3,8,13,18-tetrakis-carboxymethyl-porphyrin-2,7,12,17-tetrayl)-tetra-propionic acid	HMDB
3,8,13,18-Tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoate	HMDB
3,8,13,18-Tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid	HMDB
3-[7,12,17-Tris-(2-carboxy-ethyl)-3,8,13,18-tetrakis-carboxymethyl-22,24-dihydro-porphin-2-yl]-propionate	HMDB
3-[7,12,17-Tris-(2-carboxy-ethyl)-3,8,13,18-tetrakis-carboxymethyl-22,24-dihydro-porphin-2-yl]-propionic acid	HMDB

Chemical Formula

C₄₀H₃₈N₄O₁₆

Average Mass

830.7469 Da

Monoisotopic Mass

830.22828 Da

IUPAC Name

3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Traditional Name

uroporphyrin I

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

InChI Identifier

InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

InChI Key

DAFUFNRZWDWXJP-JRHDEHKPSA-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
Apis cerana	LOTUS Database	35616633
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	0.76	ALOGPS
logP	3.51	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	355.76 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	201.32 m³·mol⁻¹	ChemAxon
Polarizability	84.92 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

HMDB0000936

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022326

KNApSAcK ID

Not Available

Chemspider ID

16736725

KEGG Compound ID

C05767

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5885

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27484

Good Scents ID

Not Available

References

General References

Ding Y, Lin B, Huie CW: Binding studies of porphyrins to human serum albumin using affinity capillary electrophoresis. Electrophoresis. 2001 Jul;22(11):2210-6. doi: 10.1002/1522-2683(20017)22:11<2210::AID-ELPS2210>3.0.CO;2-W. [PubMed:11504054 ]
Sunyer J, Herrero C, Ozalla D, Sala M, Ribas-Fito N, Grimalt J, Basagana X: Serum organochlorines and urinary porphyrin pattern in a population highly exposed to hexachlorobenzene. Environ Health. 2002 Jul 19;1(1):1. doi: 10.1186/1476-069x-1-1. [PubMed:12495451 ]
Ged C, Moreau-Gaudry F, Taine L, Hombrados I, Calvas P, Colombies P, De Verneuil H: Prenatal diagnosis in congenital erythropoietic porphyria by metabolic measurement and DNA mutation analysis. Prenat Diagn. 1996 Jan;16(1):83-6. doi: 10.1002/(SICI)1097-0223(199601)16:1<83::AID-PD812>3.0.CO;2-4. [PubMed:8821859 ]
Geronimi F, Richard E, Lamrissi-Garcia I, Lalanne M, Ged C, Redonnet-Vernhet I, Moreau-Gaudry F, de Verneuil H: Lentivirus-mediated gene transfer of uroporphyrinogen III synthase fully corrects the porphyric phenotype in human cells. J Mol Med (Berl). 2003 May;81(5):310-20. doi: 10.1007/s00109-003-0438-7. Epub 2003 Apr 30. [PubMed:12721665 ]
Bu W, Myers N, McCarty JD, O'Neill T, Hollar S, Stetson PL, Sved DW: Simultaneous determination of six urinary porphyrins using liquid chromatography-tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jan 15;783(2):411-23. doi: 10.1016/s1570-0232(02)00703-1. [PubMed:12482484 ]

Showing NP-Card for Uroporphyrin I (NP0086670)

MOL for NP0086670 (Uroporphyrin I)

3D MOL for NP0086670 (Uroporphyrin I)

3D SDF for NP0086670 (Uroporphyrin I)

3D-SDF for NP0086670 (Uroporphyrin I)

PDB for NP0086670 (Uroporphyrin I)

3D PDB for NP0086670 (Uroporphyrin I)

SMILES for NP0086670 (Uroporphyrin I)

INCHI for NP0086670 (Uroporphyrin I)

Structure for NP0086670 (Uroporphyrin I)

3D Structure for NP0086670 (Uroporphyrin I)