MiMeDB: Showing metabocard for Coproporphyrin III (MMDBc0029500)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:24:48 UTC

Update Date

2024-04-30 19:36:17 UTC

Metabolite ID

MMDBc0029500

Metabolite Identification

Common Name

Coproporphyrin III

Description

Coproporphyrin III is a porphyrin metabolite arising from heme synthesis. Coproporphyrin III is a tetrapyrrole dead-end product from the spontaneous oxidation of the methylene bridges of coproporphynogen, arising from heme synthesis.

Structure

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

Coproporphyrin III.mol
  Mrv1652305231918182D          

 48 52  0  0  0  0            999 V2000
   -1.0573    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 31  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

HMDB0000570
     RDKit          3D
Coproporphyrin III
 86 90  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.0229   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    3.4123   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    4.0518    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    5.4678    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    6.4835   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    6.2958   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.3849   -2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    7.1500   -2.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.9678    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    2.9639    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.9542    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4084    0.1096    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Coproporphyrin III.mol
  Mrv1652305231918182D          

 48 52  0  0  0  0            999 V2000
   -1.0573    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    0.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9664   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -1.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    0.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 19 30  1  0  0  0  0
 18 35  1  0  0  0  0
  7 45  1  0  0  0  0
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 25 13  1  0  0  0  0
  1 46  1  0  0  0  0
 12 47  1  0  0  0  0
 46 31  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029500

> <DATABASE_NAME>
MIME

> <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(CCC(O)=O)=C3C

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

> <INCHI_KEY>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <FORMULA>
C36H38N4O8

> <MOLECULAR_WEIGHT>
654.7089

> <EXACT_MASS>
654.268964212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.92547119062982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
4.953741099325851

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.916863027540521

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524150973850528

> <JCHEM_PKA_STRONGEST_BASIC>
5.161577838699887

> <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-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000570
     RDKit          3D
Coproporphyrin III
 86 90  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.0229   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    3.4123   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    4.0518    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    5.4678    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    6.4835   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    6.2958   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.3849   -2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    7.1500   -2.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.9678    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    2.9639    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.9542    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.6162    0.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.1096    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.2225    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -2.3068   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -2.2148   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -3.3130   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -3.3686   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -2.3510   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.0496   -0.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -0.4989   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.8175   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    1.9740   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    1.7917    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -1.4913    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.3635    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -1.3578   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -1.2205    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7156   -1.1905    0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -1.1214    2.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -2.6700    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -3.9963    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -4.1859   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -5.5101   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -3.5880   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -4.1289   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -4.4816    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279   -5.0147    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692   -5.3690    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -5.1279   -0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326    1.1551    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8258    1.0879    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    0.9092    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9845    0.8319    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    0.9109    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498    0.6716    2.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    2.3289    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    3.7106    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    4.8861   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    3.2294   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    4.1027   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    5.7916    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    5.5583   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    6.7219    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    7.5094   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    7.3686   -3.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    3.9046    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.0373    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -1.5143    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -4.3741   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.5259   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.0826   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487   -0.4214    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -2.1749    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -0.4942   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -2.2638   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -1.2444    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -4.6824    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -3.7839    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -4.3561    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -5.3374   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -5.9850   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -6.1360   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -5.0333   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -3.3119   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -3.7123    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -5.3590    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9947    0.1561   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    1.9893   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    0.0019    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4450    4.4480    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    3.9556    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.6564   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 86  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Coproporphyrin III.mol                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.974   3.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.093   2.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.606   1.074   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.242   1.046   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.744   2.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.984   1.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.139   2.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.809   1.998   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.825   0.573   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.153   0.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.595   2.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.961  -4.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.160  -3.908   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.724  -2.468   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.252  -2.481   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.820  -3.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.598  -1.356   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.986  -2.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.182  -3.819   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.690  -3.392   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.750  -1.914   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.086  -1.419   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.539  -0.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.579  -4.266   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.625  -4.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.912  -5.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.377  -6.461   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.600  -5.506   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.664  -7.986   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.696  -5.284   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.317   5.658   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.317   7.210   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.973   7.986   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.661   7.986   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.537  -2.684   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.313  -1.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.865  -1.340   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.640  -2.683   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.641   0.005   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.537   1.209   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.313  -0.136   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.865  -0.136   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.641   1.209   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.641  -1.479   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.642   3.869   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.974   4.882   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.961  -6.263   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.571   2.998   0.000  0.00  0.00           C+0
CONECT    1    2    5   46                                                  
CONECT    2    1    3   48                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   40                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   47                                                  
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   46                                                       
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    7                                                            
CONECT   46    1   31                                                       
CONECT   47   12                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0000570
HETATM    1  C1  UNL     1       4.285   4.023  -0.825  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.998   3.412  -0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.920   4.052   0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.529   5.468   0.106  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.395   6.483  -0.512  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.562   6.296  -1.978  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.953   5.385  -2.552  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.398   7.150  -2.667  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.963   2.968   0.420  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.325   2.964   0.897  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.302   1.954   0.763  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.185   0.616   0.823  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.408   0.110   0.611  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.857  -1.223   0.527  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.218  -2.307  -0.041  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.848  -2.215  -0.122  1.00  0.00           N  
HETATM   17  C13 UNL     1      -0.360  -3.313  -0.703  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.007  -3.369  -0.856  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.954  -2.351  -0.621  1.00  0.00           C  
HETATM   20  N3  UNL     1       1.931  -1.050  -0.950  1.00  0.00           N  
HETATM   21  C16 UNL     1       3.058  -0.499  -0.476  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.530   0.817  -0.506  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.781   1.974  -0.239  1.00  0.00           C  
HETATM   24  N4  UNL     1       1.536   1.792   0.231  1.00  0.00           N  
HETATM   25  C19 UNL     1       3.829  -1.491   0.175  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.177  -1.363   0.842  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.323  -1.358  -0.095  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.569  -1.220   0.735  1.00  0.00           C  
HETATM   29  O3  UNL     1       8.716  -1.191   0.200  1.00  0.00           O  
HETATM   30  O4  UNL     1       7.515  -1.121   2.115  1.00  0.00           O  
HETATM   31  C23 UNL     1       3.130  -2.670   0.085  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.594  -3.996   0.635  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.476  -4.186  -1.026  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.401  -5.510  -1.681  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.581  -3.588  -0.632  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.941  -4.129  -0.798  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.572  -4.482   0.532  1.00  0.00           C  
HETATM   38  C30 UNL     1      -5.928  -5.015   0.390  1.00  0.00           C  
HETATM   39  O5  UNL     1      -6.569  -5.369   1.399  1.00  0.00           O  
HETATM   40  O6  UNL     1      -6.502  -5.128  -0.854  1.00  0.00           O  
HETATM   41  C31 UNL     1      -3.333   1.155   0.414  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.826   1.088   0.186  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.512   0.909   1.504  1.00  0.00           C  
HETATM   44  C34 UNL     1      -6.985   0.832   1.372  1.00  0.00           C  
HETATM   45  O7  UNL     1      -7.535   0.911   0.251  1.00  0.00           O  
HETATM   46  O8  UNL     1      -7.750   0.672   2.504  1.00  0.00           O  
HETATM   47  C35 UNL     1      -2.634   2.329   0.510  1.00  0.00           C  
HETATM   48  C36 UNL     1      -3.232   3.711   0.375  1.00  0.00           C  
HETATM   49  H1  UNL     1       4.606   4.886  -0.258  1.00  0.00           H  
HETATM   50  H2  UNL     1       5.079   3.229  -0.587  1.00  0.00           H  
HETATM   51  H3  UNL     1       4.339   4.103  -1.930  1.00  0.00           H  
HETATM   52  H4  UNL     1       1.346   5.792   1.178  1.00  0.00           H  
HETATM   53  H5  UNL     1       0.500   5.558  -0.345  1.00  0.00           H  
HETATM   54  H6  UNL     1       3.335   6.722   0.019  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.849   7.509  -0.446  1.00  0.00           H  
HETATM   56  H8  UNL     1       3.205   7.369  -3.638  1.00  0.00           H  
HETATM   57  H9  UNL     1      -0.592   3.905   1.441  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.255   0.037   1.036  1.00  0.00           H  
HETATM   59  H11 UNL     1      -3.853  -1.514   0.930  1.00  0.00           H  
HETATM   60  H12 UNL     1       1.367  -4.374  -1.189  1.00  0.00           H  
HETATM   61  H13 UNL     1       1.132  -0.526  -1.534  1.00  0.00           H  
HETATM   62  H14 UNL     1       4.576   1.083  -0.731  1.00  0.00           H  
HETATM   63  H15 UNL     1       5.149  -0.421   1.433  1.00  0.00           H  
HETATM   64  H16 UNL     1       5.248  -2.175   1.590  1.00  0.00           H  
HETATM   65  H17 UNL     1       6.300  -0.494  -0.766  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.393  -2.264  -0.732  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.302  -1.244   2.719  1.00  0.00           H  
HETATM   68  H20 UNL     1       2.754  -4.682   0.648  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.018  -3.784   1.640  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.450  -4.356   0.006  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.628  -5.337  -2.775  1.00  0.00           H  
HETATM   72  H24 UNL     1      -0.422  -5.985  -1.543  1.00  0.00           H  
HETATM   73  H25 UNL     1      -2.237  -6.136  -1.288  1.00  0.00           H  
HETATM   74  H26 UNL     1      -3.951  -5.033  -1.435  1.00  0.00           H  
HETATM   75  H27 UNL     1      -4.568  -3.312  -1.223  1.00  0.00           H  
HETATM   76  H28 UNL     1      -4.469  -3.712   1.305  1.00  0.00           H  
HETATM   77  H29 UNL     1      -3.955  -5.359   0.922  1.00  0.00           H  
HETATM   78  H30 UNL     1      -6.074  -5.700  -1.587  1.00  0.00           H  
HETATM   79  H31 UNL     1      -4.995   0.156  -0.402  1.00  0.00           H  
HETATM   80  H32 UNL     1      -5.119   1.989  -0.349  1.00  0.00           H  
HETATM   81  H33 UNL     1      -5.207   0.002   2.053  1.00  0.00           H  
HETATM   82  H34 UNL     1      -5.267   1.827   2.115  1.00  0.00           H  
HETATM   83  H35 UNL     1      -8.567   1.256   2.629  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.445   4.448   0.177  1.00  0.00           H  
HETATM   85  H37 UNL     1      -3.815   3.956   1.291  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.901   3.656  -0.526  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   47   47
CONECT   12   13   58
CONECT   13   14   41   41
CONECT   14   15   15   59
CONECT   15   16   35
CONECT   16   17   17
CONECT   17   18   33
CONECT   18   19   19   60
CONECT   19   20   31
CONECT   20   21   61
CONECT   21   22   22   25
CONECT   22   23   62
CONECT   23   24   24
CONECT   25   26   31   31
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   29   29   30
CONECT   30   67
CONECT   31   32
CONECT   32   68   69   70
CONECT   33   34   35   35
CONECT   34   71   72   73
CONECT   35   36
CONECT   36   37   74   75
CONECT   37   38   76   77
CONECT   38   39   39   40
CONECT   40   78
CONECT   41   42   47
CONECT   42   43   79   80
CONECT   43   44   81   82
CONECT   44   45   45   46
CONECT   46   83
CONECT   47   48
CONECT   48   84   85   86
END

HMDB0000570
     RDKit          3D
Coproporphyrin III
 86 90  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.0229   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    3.4123   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    4.0518    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    5.4678    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    6.4835   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    6.2958   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.3849   -2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    7.1500   -2.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.9678    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    2.9639    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.9542    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.6162    0.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.1096    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.2225    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -2.3068   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -2.2148   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -3.3130   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -3.3686   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -2.3510   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.0496   -0.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -0.4989   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.8175   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    1.9740   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    1.7917    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -1.4913    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.3635    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -1.3578   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -1.2205    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7156   -1.1905    0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -1.1214    2.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -2.6700    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -3.9963    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -4.1859   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -5.5101   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -3.5880   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -4.1289   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -4.4816    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
3,8,13,17-Tetramethylporphyrin-2,7,12,18-tetrapropanoic acid	ChEBI
3,8,13,17-Tetramethylporphyrin-2,7,12,18-tetrapropanoate	Generator

Molecular Formula

C₃₆H₃₈N₄O₈

Average Mass

654.7089

Monoisotopic Mass

654.268964212

IUPAC Name

3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

Traditional Name

3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

CAS Registry Number

14643-66-4

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(CCC(O)=O)=C3C

InChI Identifier

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

InChI Key

JWFCYWSMNRLXLX-UJJXFSCMSA-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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	2.53	ALOGPS
logP	4.95	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	5.16	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	73.93 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

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria

Biospecimen Locations

Blood
Feces
Liver
Urine

Tissue Locations

Liver

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191920	Uroporphyrinogen decarboxylase	Unknown	P06132	Homo sapiens
MMDBp0191921	Coproporphyrinogen-III oxidase, mitochondrial	Unknown	P36551	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Acute intermittent porphyria	Increased	Association	Human Urine	HMDB	10905759
Hereditary coproporphyria	Increased	Association	Human Urine	HMDB	10905759
Liver disease	Increased	Association	Human Urine	HMDB	10905759
Porphyria		Association	Human Blood	HMDB	10638943
Porphyria cutanea tarda	Decreased	Association	Human Urine	HMDB	10905759

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Bacteria/Eubacteria	Firmicutes	49	Human feces; Human
Bacteria/Eubacteria	Actinobacteria	32	Cattle ; Human ; Human feces
Bacteria	Actinobacteria	1	Cattle ; Human ; Human feces
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Urine	Detected and Quantified	0.043	0.00019			umol/mmol creatinine	Adult (>18 years old)	Both	Acute intermittent porphyria	HMDB	10905759
Human Urine	Detected and Quantified	0.015	0.00078			umol/mmol creatinine	Adult (>18 years old)	Both	Hereditary coproporphyria	HMDB	10905759
Human Urine	Detected and Quantified	0.012	0.00013			umol/mmol creatinine	Adult (>18 years old)	Both	Liver disease	HMDB	10905759
Human Blood	Detected and Quantified	0.0044		0.0002	0.0087	uM	Adult (>18 years old)	Not Specified	Porphyria	HMDB	10638943
Human Blood	Detected and Quantified	0.0045		0.0000	0.0090	uM	Adult (>18 years old)	Not Specified	Porphyria	HMDB	10638943
Human Urine	Detected and Quantified	0.005				umol/mmol creatinine	Adult (>18 years old)	Both	Porphyria cutanea tarda	HMDB	10905759
Human Urine	Detected and Quantified	0.0051	0.0014			umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	18804642
Human Urine	Detected and Quantified	0.0054	0.0019			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	18804642
Human Blood	Detected and Quantified	0.006		0.000	0.012	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	10638943
Human Urine	Detected and Quantified	0.0094	0.00013			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	10905759
Human Urine	Detected and Quantified	0.00367	0.00153			umol/mmol creatinine	Not Specified	Not Specified	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0000570

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005557

KNApSAcK ID

Not Available

Chemspider ID

16736509

KEGG Compound ID

C05770

BioCyc ID

COPROPORPHYRIN_III

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5553

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27609

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Doss MO: Porphyrinurias and occupational disease. Ann N Y Acad Sci. 1987;514:204-18. doi: 10.1111/j.1749-6632.1987.tb48775.x. [PubMed:3327428 ]

Showing metabocard for Coproporphyrin III (MMDBc0029500)

MOL for #<Metabolite:0x00007f92043c3500>

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Structure for #<Metabolite:0x00007f92043c3500>

3D Structure for #<Metabolite:0x00007f92043c3500>