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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:22:24 UTC

HMDB ID

HMDB0000611

Secondary Accession Numbers

HMDB00611

Metabolite Identification

Common Name

Coproporphyrin II

Description

Coproporphyrin II is a porphyrin metabolite arising from heme synthesis. Porphyrins are pigments found in both animal and plant life. This is a rare coproporphyrin isomer and it constitues only 1% of all coproporphyrins. This isomer appears to arise spontaneously as opposed to enzymatically. Coproporphyrin II is a tetrapyrrole dead-end product from the spontaneous oxidation of the methylene bridges of coproporphynogen, arising from heme synthesis and secreted in feces and urine. Increased levels of coproporphyrins can indicate congenital erythropoietic porphyria or sideroblastic anaemia. Porphyria is a pathological state characterised by abnormalities of porphyrin metabolism and results in the excretion of large quantities of porphyrins in the urine and in extreme sensitivity to light. A large number of factors are capable of increasing porphyrin excretion, owing to different and multiple causes and etiologies: 1) the main site of the chronic hepatic porphyria disease process concentrates on the liver, 2) a functional and morphologic liver injury is almost regularly associated with this chronic porphyria, 3) the toxic form due to occupational and environmental exposure takes mainly a subclinical course. Hepatic factors includes disturbance in coproporphyrinogen metabolism, which results from inhibition of coproporphyrinogen oxidase as well as from the rapid loss from, and diminished utilization of coproporphyrinogen in the hepatocytes, which may also explain why coproporphyrin, its autoxidation product, predominates physiologically in the urine; decreased biliary excretion of coproporphyrin leading to a compensatory urinary excretion, so that the coproporphyrin ring isomer ratio (1:III) becomes a sensitive index for impaired liver function and intrahepatic cholestasis; and disturbed activity of hepatic uroporphyrinogen decarboxylase. In itself, secondary coproporphyrinuria is not associated with porphyria symptoms of a hepatologic-gastroenterologic, neurologic, or dermatologic order, even though coproporphyrinuria can occur with such symptoms. (PMID: 3327428 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Coproporphyrin II.mol
  Mrv1652305231918502D          

 48 52  0  0  0  0            999 V2000
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M  END

HMDB0000611
     RDKit          3D
Coproporphyrin II
 86 90  0  0  0  0  0  0  0  0999 V2000
    3.0304    4.9097    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Coproporphyrin II.mol
  Mrv1652305231918502D          

 48 52  0  0  0  0            999 V2000
   -1.1819    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0000611

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-15-30-23(7-11-35(45)46)19(3)27(39-30)14-28-20(4)24(8-12-36(47)48)32(40-28)16-31-22(6-10-34(43)44)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-15-,31-16-,32-16-

> <INCHI_KEY>
WBRBPZMVKKDPIT-GDDAKTJHSA-N

> <FORMULA>
C36H38N4O8

> <MOLECULAR_WEIGHT>
654.7089

> <EXACT_MASS>
654.268964212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.85852163755973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,14,20-tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
4.903793381748016

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.177086176134696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.888133327869541

> <JCHEM_PKA_STRONGEST_BASIC>
5.144245253093171

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.2558000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10,14,20-tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000611
     RDKit          3D
Coproporphyrin II
 86 90  0  0  0  0  0  0  0  0999 V2000
    3.0304    4.9097    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    3.4377    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    2.5327   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    2.8309   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    2.2333    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243    2.6310   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    2.0499   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    3.6284    0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.2426   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.0744   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.1943   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.3453   -0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -2.6024   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -3.2705   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -2.7596   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5841    1.1154    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2405    4.7894    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    2.3968    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8121   -2.3716   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9946   -2.7577   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9077   -3.2652   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -4.5632   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3243   -2.7007    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -2.9785   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4323   -0.1372   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 45 85  1  0
 48 86  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Coproporphyrin II.mol                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.206   3.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.275   3.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.705   1.652   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.344   1.704   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.924   3.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.867   2.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.954   3.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.649   2.829   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.748   1.408   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.104   0.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.386   3.649   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.216  -3.861   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.338  -2.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.820  -1.577   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.349  -1.674   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.993  -2.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.628  -0.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.867  -2.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.000  -3.266   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.534  -2.754   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.680  -1.281   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.041  -0.864   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.571   0.447   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.375  -3.562   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.829  -3.423   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.199  -4.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.690  -5.363   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.787  -4.265   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.061  -6.870   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.429  -4.758   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.177   4.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.677   5.371   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.080   6.870   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.774   4.274   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.416  -2.268   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.192  -0.924   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.744  -0.924   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.520  -2.268   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.520   0.420   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.416   2.255   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.192   0.911   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.744   0.911   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.520   2.255   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.520  -0.434   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.775   3.472   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.372   4.802   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.206   5.490   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.216  -5.412   0.000  0.00  0.00           C+0
CONECT    1    2    5   47                                                  
CONECT    2    1    3   45                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   40                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   48                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   35                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23    3   22                                                       
CONECT   24   16   20                                                       
CONECT   25   26   13                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   19                                                            
CONECT   31   32   45                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   36   18                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   41    6                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    2   31                                                       
CONECT   46    7                                                            
CONECT   47    1                                                            
CONECT   48   12                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0000611
HETATM    1  C1  UNL     1       3.030   4.910   0.476  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.777   3.438   0.345  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.671   2.533  -0.066  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.064   2.831  -0.483  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.120   2.233   0.396  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.424   2.631  -0.171  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.849   2.050  -1.186  1.00  0.00           O  
HETATM    8  O2  UNL     1       8.168   3.628   0.406  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.003   1.243  -0.042  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.379  -0.074  -0.371  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.523  -1.194  -0.353  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.263  -1.345  -0.790  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.896  -2.602  -0.490  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.330  -3.271  -0.691  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.599  -2.760  -0.521  1.00  0.00           C  
HETATM   16  N2  UNL     1      -1.767  -1.549   0.049  1.00  0.00           N  
HETATM   17  C13 UNL     1      -3.103  -1.253   0.094  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.423  -0.013   0.640  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.584   1.115   0.729  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.274   1.222   0.978  1.00  0.00           N  
HETATM   21  C16 UNL     1      -0.958   2.527   0.924  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.279   3.178   1.087  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.525   2.777   0.644  1.00  0.00           C  
HETATM   24  N4  UNL     1       1.746   1.463   0.386  1.00  0.00           N  
HETATM   25  C19 UNL     1      -2.105   3.289   0.634  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.240   4.789   0.489  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.136   2.397   0.510  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.570   2.769   0.206  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.870   2.437  -1.251  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.271   2.797  -1.569  1.00  0.00           C  
HETATM   31  O3  UNL     1      -7.244   2.074  -1.190  1.00  0.00           O  
HETATM   32  O4  UNL     1      -6.506   3.956  -2.301  1.00  0.00           O  
HETATM   33  C25 UNL     1      -3.812  -2.372  -0.494  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.269  -2.499  -0.697  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.970  -2.636   0.614  1.00  0.00           C  
HETATM   36  C28 UNL     1      -7.448  -2.769   0.445  1.00  0.00           C  
HETATM   37  O5  UNL     1      -7.995  -2.758  -0.689  1.00  0.00           O  
HETATM   38  O6  UNL     1      -8.206  -2.906   1.585  1.00  0.00           O  
HETATM   39  C29 UNL     1      -2.908  -3.265  -0.858  1.00  0.00           C  
HETATM   40  C30 UNL     1      -3.270  -4.563  -1.510  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.945  -3.284   0.152  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.991  -4.710   0.656  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.982  -2.389   0.240  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.324  -2.701   0.839  1.00  0.00           C  
HETATM   45  C35 UNL     1       5.383  -2.979  -0.163  1.00  0.00           C  
HETATM   46  C36 UNL     1       6.656  -3.265   0.544  1.00  0.00           C  
HETATM   47  O7  UNL     1       6.658  -3.229   1.800  1.00  0.00           O  
HETATM   48  O8  UNL     1       7.830  -3.569  -0.141  1.00  0.00           O  
HETATM   49  H1  UNL     1       3.212   5.219   1.517  1.00  0.00           H  
HETATM   50  H2  UNL     1       2.081   5.411   0.142  1.00  0.00           H  
HETATM   51  H3  UNL     1       3.810   5.278  -0.187  1.00  0.00           H  
HETATM   52  H4  UNL     1       5.225   3.897  -0.675  1.00  0.00           H  
HETATM   53  H5  UNL     1       5.195   2.338  -1.495  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.114   1.127   0.411  1.00  0.00           H  
HETATM   55  H7  UNL     1       6.014   2.538   1.461  1.00  0.00           H  
HETATM   56  H8  UNL     1       7.958   4.601   0.283  1.00  0.00           H  
HETATM   57  H9  UNL     1       4.432  -0.137  -0.631  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.651  -0.583  -1.327  1.00  0.00           H  
HETATM   59  H11 UNL     1      -0.322  -4.329  -1.005  1.00  0.00           H  
HETATM   60  H12 UNL     1      -4.469   0.022   1.007  1.00  0.00           H  
HETATM   61  H13 UNL     1      -0.573   0.382   1.217  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.318   4.152   1.620  1.00  0.00           H  
HETATM   63  H15 UNL     1      -1.360   5.245   0.933  1.00  0.00           H  
HETATM   64  H16 UNL     1      -3.172   5.022   1.087  1.00  0.00           H  
HETATM   65  H17 UNL     1      -2.423   5.005  -0.567  1.00  0.00           H  
HETATM   66  H18 UNL     1      -4.682   3.836   0.416  1.00  0.00           H  
HETATM   67  H19 UNL     1      -5.223   2.124   0.821  1.00  0.00           H  
HETATM   68  H20 UNL     1      -4.200   2.985  -1.942  1.00  0.00           H  
HETATM   69  H21 UNL     1      -4.725   1.344  -1.439  1.00  0.00           H  
HETATM   70  H22 UNL     1      -5.904   4.749  -2.086  1.00  0.00           H  
HETATM   71  H23 UNL     1      -5.653  -1.552  -1.187  1.00  0.00           H  
HETATM   72  H24 UNL     1      -5.531  -3.353  -1.351  1.00  0.00           H  
HETATM   73  H25 UNL     1      -5.825  -1.820   1.333  1.00  0.00           H  
HETATM   74  H26 UNL     1      -5.658  -3.566   1.142  1.00  0.00           H  
HETATM   75  H27 UNL     1      -8.134  -3.642   2.256  1.00  0.00           H  
HETATM   76  H28 UNL     1      -2.349  -4.858  -2.093  1.00  0.00           H  
HETATM   77  H29 UNL     1      -4.054  -4.417  -2.283  1.00  0.00           H  
HETATM   78  H30 UNL     1      -3.517  -5.327  -0.775  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.621  -4.771   1.563  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.315  -5.345  -0.173  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.942  -4.979   0.896  1.00  0.00           H  
HETATM   82  H34 UNL     1       4.214  -3.532   1.534  1.00  0.00           H  
HETATM   83  H35 UNL     1       4.581  -1.808   1.450  1.00  0.00           H  
HETATM   84  H36 UNL     1       5.120  -3.964  -0.661  1.00  0.00           H  
HETATM   85  H37 UNL     1       5.516  -2.221  -0.951  1.00  0.00           H  
HETATM   86  H38 UNL     1       7.828  -3.402  -1.140  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    7    8
CONECT    8   56
CONECT    9   10   10   24
CONECT   10   11   57
CONECT   11   12   43   43
CONECT   12   13   58
CONECT   13   14   41   41
CONECT   14   15   15   59
CONECT   15   16   39
CONECT   16   17   17
CONECT   17   18   33
CONECT   18   19   19   60
CONECT   19   20   27
CONECT   20   21   61
CONECT   21   22   22   25
CONECT   22   23   62
CONECT   23   24   24
CONECT   25   26   27   27
CONECT   26   63   64   65
CONECT   27   28
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31   31   32
CONECT   32   70
CONECT   33   34   39   39
CONECT   34   35   71   72
CONECT   35   36   73   74
CONECT   36   37   37   38
CONECT   38   75
CONECT   39   40
CONECT   40   76   77   78
CONECT   41   42   43
CONECT   42   79   80   81
CONECT   43   44
CONECT   44   45   82   83
CONECT   45   46   84   85
CONECT   46   47   47   48
CONECT   48   86
END

HMDB0000611
     RDKit          3D
Coproporphyrin II
 86 90  0  0  0  0  0  0  0  0999 V2000
    3.0304    4.9097    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    3.4377    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    2.5327   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    2.8309   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    2.2333    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243    2.6310   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    2.0499   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    3.6284    0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.2426   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.0744   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.1943   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.3453   -0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -2.6024   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -3.2705   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -2.7596   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.5488    0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -1.2526    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -0.0131    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    1.1154    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    1.2216    0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    2.5267    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    3.1778    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    2.7766    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    1.4632    0.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    3.2888    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    4.7894    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    2.3968    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    2.7687    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696    2.4374   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706    2.7967   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436    2.0742   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    3.9560   -2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.3716   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -2.4994   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -2.6357    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4477   -2.7688    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946   -2.7577   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064   -2.9064    1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -3.2652   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -4.5632   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -3.2836    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -4.7105    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -2.3888    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -2.7007    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -2.9785   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -3.2650    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -3.2291    1.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -3.5688   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    5.2187    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    5.4109    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    5.2779   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253    3.8971   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    2.3380   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    1.1275    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    2.5380    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580    4.6014    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.1372   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -0.5826   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -4.3294   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.0222    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.3821    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184    4.1518    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    5.2447    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    5.0223    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    5.0052   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    3.8365    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    2.1243    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    2.9851   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247    1.3436   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    4.7486   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -1.5524   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311   -3.3530   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253   -1.8199    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577   -3.5664    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341   -3.6423    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -4.8576   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -4.4169   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -5.3273   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -4.7715    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -5.3446   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -4.9789    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -3.5320    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -1.8081    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -3.9644   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -2.2214   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -3.4015   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
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  3  9  1  0
  9 10  2  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
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 48 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[10,14,20-Tris(2-carboxyethyl)-5,9,15,19-tetramethyl-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]propanoate	HMDB

Chemical Formula

C₃₆H₃₈N₄O₈

Average Molecular Weight

654.7089

Monoisotopic Molecular Weight

654.268964212

IUPAC Name

3-[10,14,20-tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

Traditional Name

3-[10,14,20-tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

CAS Registry Number

3082-03-9

SMILES

CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(C)=C3CCC(O)=O

InChI Identifier

InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-15-30-23(7-11-35(45)46)19(3)27(39-30)14-28-20(4)24(8-12-36(47)48)32(40-28)16-31-22(6-10-34(43)44)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-15-,31-16-,32-16-

InChI Key

WBRBPZMVKKDPIT-GDDAKTJHSA-N

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

Ontology

Not Available

Liver (HMDB: HMDB0000611)

Cellular substructure

Cytoplasm (HMDB: HMDB0000611)

Organelle

Mitochondrion (HMDB: HMDB0000611)

Source

Endogenous

Endogenous (HMDB: HMDB0000611)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.031 g/L	ALOGPS
logP	2.53	ALOGPS
logP	4.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	5.14	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.26 m³·mol⁻¹	ChemAxon
Polarizability	73.86 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	251.465	32859911
AllCCS	[M-H]-	250.071	32859911
DeepCCS	[M+H]+	269.248	30932474
DeepCCS	[M-H]-	267.352	30932474
DeepCCS	[M-2H]-	301.113	30932474
DeepCCS	[M+Na]+	274.968	30932474
AllCCS	[M+H]+	251.5	32859911
AllCCS	[M+H-H2O]+	250.4	32859911
AllCCS	[M+NH4]+	252.4	32859911
AllCCS	[M+Na]+	252.7	32859911
AllCCS	[M-H]-	250.1	32859911
AllCCS	[M+Na-2H]-	253.1	32859911
AllCCS	[M+HCOO]-	256.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coproporphyrin II	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(C)=C3CCC(O)=O	6805.4	Standard polar	33892256
Coproporphyrin II	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(C)=C3CCC(O)=O	4250.8	Standard non polar	33892256
Coproporphyrin II	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(C)=C3CCC(O)=O	6675.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coproporphyrin II,1TMS,isomer #1	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CCC(=O)O)=C4C)[NH]3	6032.8	Semi standard non polar	33892256
Coproporphyrin II,1TMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	6039.1	Semi standard non polar	33892256
Coproporphyrin II,1TMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O)=C4C)[NH]3	6099.3	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #1	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5918.3	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5918.3	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CCC(=O)O)=C4C)[NH]3	5920.8	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O)=C4C)[NH]3	5951.2	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O)=C4C)[NH]3	5946.0	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #6	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5917.2	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #7	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5956.5	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #8	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5956.5	Semi standard non polar	33892256
Coproporphyrin II,2TMS,isomer #9	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O)=C4C)N3[Si](C)(C)C	6048.0	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5849.9	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #10	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5939.5	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5845.0	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5868.9	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5869.2	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5869.2	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #6	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5868.7	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #7	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O)=C4C)[NH]3	5868.2	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #8	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O)=C4C)N3[Si](C)(C)C	5929.6	Semi standard non polar	33892256
Coproporphyrin II,3TMS,isomer #9	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C4C)[NH]3	5871.9	Semi standard non polar	33892256
Coproporphyrin II,1TBDMS,isomer #1	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C4C)[NH]3	6305.7	Semi standard non polar	33892256
Coproporphyrin II,1TBDMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	6308.9	Semi standard non polar	33892256
Coproporphyrin II,1TBDMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C4C)[NH]3	6295.8	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #1	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	6373.6	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	6373.6	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C4C)[NH]3	6376.7	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C4C)[NH]3	6408.3	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C4C)[NH]3	6401.2	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #6	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	6365.2	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #7	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C4C)N3[Si](C)(C)C(C)(C)C	6406.5	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #8	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	6406.3	Semi standard non polar	33892256
Coproporphyrin II,2TBDMS,isomer #9	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C4C)N3[Si](C)(C)C(C)(C)C	6439.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-2000069000-0be22f01d585a644c68c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrin II GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 10V, Positive-QTOF	splash10-052r-0000019000-8311273a9f1b190b3b50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 20V, Positive-QTOF	splash10-0a4v-0000098000-ebe56470c79987497ddd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 40V, Positive-QTOF	splash10-01ot-1000090000-2f4543ad493c706a9bdf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 10V, Negative-QTOF	splash10-0udi-0000009000-00cd2d3f884f26e6a85f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 20V, Negative-QTOF	splash10-0zg0-1000029000-dd822707eb082c621f99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 40V, Negative-QTOF	splash10-0a4l-9000031000-09436baac5b448765f01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 10V, Positive-QTOF	splash10-05n0-0000029000-4fd9f49a71f5621a4f2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 20V, Positive-QTOF	splash10-05mx-0000096000-ecaa3eca74aecf43cb65	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 40V, Positive-QTOF	splash10-0296-0000091000-f28f4f903370b0429bc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 10V, Negative-QTOF	splash10-0udu-0000029000-b6acaec79a67359a34cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 20V, Negative-QTOF	splash10-0006-0000093000-10c86af1d2490a8c9c97	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrin II 40V, Negative-QTOF	splash10-03di-0000090000-8ab29ec7e4a878d21e8d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022142

KNApSAcK ID

Not Available

Chemspider ID

16736702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5585

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Jacob K; Egeler E; Hennel B; Luppa P Coproporphyrin isomers II and IV are normal constituents of human urine. Journal of clinical chemistry and clinical biochemistry. Zeitschrift fur klinische Chemie und klinische Biochemie (1989), 27(9), 659-61.

Material Safety Data Sheet (MSDS)

Not Available

General References

Nakano E, Taylor CJ, Chada L, McGaw J, Powers HJ: Hyperhomocystinemia in children with inflammatory bowel disease. J Pediatr Gastroenterol Nutr. 2003 Nov;37(5):586-90. [PubMed:14581802 ]
Doss MO: Porphyrinurias and occupational disease. Ann N Y Acad Sci. 1987;514:204-18. [PubMed:3327428 ]

Showing metabocard for Coproporphyrin II (HMDB0000611)

MOL for HMDB0000611 (Coproporphyrin II)

3D MOL for HMDB0000611 (Coproporphyrin II)

3D SDF for HMDB0000611 (Coproporphyrin II)

3D-SDF for HMDB0000611 (Coproporphyrin II)

PDB for HMDB0000611 (Coproporphyrin II)

3D PDB for HMDB0000611 (Coproporphyrin II)

SMILES for HMDB0000611 (Coproporphyrin II)

INCHI for HMDB0000611 (Coproporphyrin II)

Structure for HMDB0000611 (Coproporphyrin II)

3D Structure for HMDB0000611 (Coproporphyrin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra