MiMeDB: Showing metabocard for Fe-coproporphyrin III (MMDBc0055973)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:14 UTC

Update Date

2022-08-12 20:09:30 UTC

Metabolite ID

MMDBc0055973

Metabolite Identification

Common Name

Fe-coproporphyrin III

Description

Fe-coproporphyrin III(4-) is also known as fe-coproporphyrin III. Based on a literature review very few articles have been published on Fe-coproporphyrin III(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 53 56  0  0  0  0            999 V2000
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -3.3371    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.6962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5274   -4.1110    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  2  0  0  0  0
 22  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23 18  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 25  1  0  0  0  0
 37 29  1  0  0  0  0
 38 26  2  0  0  0  0
 38 31  1  0  0  0  0
 39 27  1  0  0  0  0
 39 30  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44 34  1  0  0  0  0
 45 35  2  0  0  0  0
 46 35  1  0  0  0  0
 47 36  2  0  0  0  0
 48 36  1  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
M  CHG  7  37  -1  39  -1  42  -1  44  -1  46  -1  48  -1  49   2
M  END


  Mrv1652306172222122D          

 53 56  0  0  0  0            999 V2000
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -3.3371    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.6962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5274   -4.1110    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  2  0  0  0  0
 22  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23 18  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 25  1  0  0  0  0
 37 29  1  0  0  0  0
 38 26  2  0  0  0  0
 38 31  1  0  0  0  0
 39 27  1  0  0  0  0
 39 30  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44 34  1  0  0  0  0
 45 35  2  0  0  0  0
 46 35  1  0  0  0  0
 47 36  2  0  0  0  0
 48 36  1  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
M  CHG  7  37  -1  39  -1  42  -1  44  -1  46  -1  48  -1  49   2
M  END
> <DATABASE_ID>
MMDBc0055973

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(CCC([O-])=O)C(C)=C-1[N-]5)\C(C)=C4CCC([O-])=O)/C(CCC([O-])=O)=C3C)C(C)=C2CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O8.Fe/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;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
SXDINBXHOHHTMY-RGGAHWMASA-H

> <FORMULA>
C36H32FeN4O8

> <MOLECULAR_WEIGHT>
704.519

> <EXACT_MASS>
704.159144

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
71.25580273014765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) ion 5,9,14,19-tetrakis(2-carboxyethyl)-4,10,15,20-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(23),9,11,13,15,17,19-undecaene-21,22-diide

> <JCHEM_LOGP>
5.218484851715507

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.80514644086839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.402604822106115

> <JCHEM_PKA_STRONGEST_BASIC>
5.112080370849668

> <JCHEM_POLAR_SURFACE_AREA>
212.07999999999998

> <JCHEM_REFRACTIVITY>
220.82560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) ion 5,9,14,19-tetrakis(2-carboxyethyl)-4,10,15,20-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(23),9,11,13,15,17,19-undecaene-21,22-diide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -4.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.866   4.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.383  -4.785   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.091   7.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.427  -4.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.388   4.731   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   38  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N-1
HETATM   40  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -8.367  -3.600   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.917  -6.229   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      -3.540   8.295   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.914   8.766   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       8.399  -3.488   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.975  -6.121   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0       7.943   6.167   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O-1
HETATM   49 Fe   UNK     0      -8.451  -7.674   0.000  0.00  0.00          Fe+2
HETATM   50  H   UNK     0       0.023  -5.366   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.377  -0.127   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.008   5.366   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.353   0.058   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    9   21                                                       
CONECT    6   10   22                                                       
CONECT    7   11   23                                                       
CONECT    8   12   24                                                       
CONECT    9    5   33                                                       
CONECT   10    6   34                                                       
CONECT   11    7   35                                                       
CONECT   12    8   36                                                       
CONECT   13   25   26   50                                                  
CONECT   14   27   29   51                                                  
CONECT   15   28   30   52                                                  
CONECT   16   31   32   53                                                  
CONECT   17    1   21   25                                                  
CONECT   18    2   23   26                                                  
CONECT   19    3   22   27                                                  
CONECT   20    4   24   28                                                  
CONECT   21    5   17   29                                                  
CONECT   22    6   19   30                                                  
CONECT   23    7   18   31                                                  
CONECT   24    8   20   32                                                  
CONECT   25   13   17   37                                                  
CONECT   26   13   18   38                                                  
CONECT   27   14   19   39                                                  
CONECT   28   15   20   40                                                  
CONECT   29   14   21   37                                                  
CONECT   30   15   22   39                                                  
CONECT   31   16   23   38                                                  
CONECT   32   16   24   40                                                  
CONECT   33    9   41   42                                                  
CONECT   34   10   43   44                                                  
CONECT   35   11   45   46                                                  
CONECT   36   12   47   48                                                  
CONECT   37   25   29                                                       
CONECT   38   26   31                                                       
CONECT   39   27   30                                                       
CONECT   40   28   32                                                       
CONECT   41   33                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   34                                                            
CONECT   45   35                                                            
CONECT   46   35                                                            
CONECT   47   36                                                            
CONECT   48   36                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

Synonyms

Value	Source
Fe-coproporphyrin III	ChEBI

Molecular Formula

C₃₆H₃₂FeN₄O₈

Average Mass

704.519

Monoisotopic Mass

704.159144

IUPAC Name

lambda2-iron(2+) ion 5,9,14,19-tetrakis(2-carboxyethyl)-4,10,15,20-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(23),9,11,13,15,17,19-undecaene-21,22-diide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Fe++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(CCC([O-])=O)C(C)=C-1[N-]5)\C(C)=C4CCC([O-])=O)/C(CCC([O-])=O)=C3C)C(C)=C2CCC([O-])=O

InChI Identifier

InChI=1S/C36H38N4O8.Fe/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;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChI Key

SXDINBXHOHHTMY-RGGAHWMASA-H

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	5.22	ChemAxon
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	5.11	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	212.08 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	220.83 m³·mol⁻¹	ChemAxon
Polarizability	71.26 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

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Firmicutes	74	Human feces; Human ; Catfish ; Cattle
Bacteria	Actinobacteria	33	Human ; Cattle ; Human feces
Bacteria	Deinococcus-thermus	2
Bacteria	Proteobacteria	2
Archaea/Archaea	Euryarchaeota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28533185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68438

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fe-coproporphyrin III (MMDBc0055973)

MOL for #<Metabolite:0x00007fed14391418>

3D MOL for #<Metabolite:0x00007fed14391418>

3D SDF for #<Metabolite:0x00007fed14391418>

3D-SDF for #<Metabolite:0x00007fed14391418>

PDB for #<Metabolite:0x00007fed14391418>

3D PDB for #<Metabolite:0x00007fed14391418>

SMILES for #<Metabolite:0x00007fed14391418>

INCHI for #<Metabolite:0x00007fed14391418>

Structure for #<Metabolite:0x00007fed14391418>

3D Structure for #<Metabolite:0x00007fed14391418>