Showing metabocard for Fe(II)-heme o (MMDBc0055975)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:12:17 UTC
Update Date2025-10-07 16:09:29 UTC
Metabolite IDMMDBc0055975
Metabolite Identification
Common NameFe(II)-heme o
DescriptionFe(II)-heme o is a metalloporphyrin belonging to the class of heme compounds. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and functions.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2ad261b7b0>


  Mrv1652306172222122D          

 66 69  0  0  1  0            999 V2000
    0.9500    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1758    0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2782   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5  51  -1  53  -1  56  -1  58  -1  59   2
M  END
Download

3D MOL for #<Metabolite:0x00007f2ad261b7b0>

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3D SDF for #<Metabolite:0x00007f2ad261b7b0>

  Mrv1652306172222122D          

 66 69  0  0  1  0            999 V2000
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 10  1  2  0  0  0  0
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 53 41  1  0  0  0  0
 53 45  1  0  0  0  0
 46 54  1  6  0  0  0
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 63 25  1  0  0  0  0
 64 26  1  0  0  0  0
 65 27  1  0  0  0  0
 46 66  1  6  0  0  0
M  CHG  5  51  -1  53  -1  56  -1  58  -1  59   2
M  END
> <DATABASE_ID>
MMDBc0055975

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe++].[H]\C(CC\C(C)=C(/[H])CC[C@]([H])(O)C1=C-2[N-]C(\C([H])=C3/[N-]\C(=C([H])/C4=N/C(=C([H])\C5=N\C(=C-2\[H])\C(C)=C5C=C)/C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)=C1C)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1

> <INCHI_KEY>
FISPASSVCDRERW-ARQJTVBPSA-J

> <FORMULA>
C49H56FeN4O5

> <MOLECULAR_WEIGHT>
836.856

> <EXACT_MASS>
836.361104

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
93.99013134754475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) ion 10,14-bis(2-carboxyethyl)-5-ethenyl-20-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-4,9,15,19-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(23),12,14,16,18-undecaene-21,22-diide

> <JCHEM_LOGP>
11.006776961848605

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9731596522117347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4779353042920502

> <JCHEM_PKA_STRONGEST_BASIC>
4.88889062127403

> <JCHEM_POLAR_SURFACE_AREA>
152.05

> <JCHEM_REFRACTIVITY>
259.5860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) ion 10,14-bis(2-carboxyethyl)-5-ethenyl-20-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-4,9,15,19-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(23),12,14,16,18-undecaene-21,22-diide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2ad261b7b0>
Download
PDB for #<Metabolite:0x00007f2ad261b7b0>
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       1.773   6.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.862   1.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.438  -1.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.453  -3.272   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.468  -5.171   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.397  -0.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.412  -2.783   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.427  -4.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.369   0.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.876  -0.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.384  -1.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.891  -2.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.399  -3.488   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.906  -4.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.316  -1.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.292   1.677   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.889   0.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.904  -1.833   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.919  -3.732   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.833  -2.156   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.814   1.910   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   52  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N-1
HETATM   54  O   UNK     0       6.330  -1.804   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.367  -3.600   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.817  -0.971   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      -8.373   3.345   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.778   0.708   0.000  0.00  0.00           O-1
HETATM   59 Fe   UNK     0      -9.802   0.214   0.000  0.00  0.00          Fe+2
HETATM   60  H   UNK     0      12.836  -0.149   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.850  -2.049   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.023  -5.366   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.008   5.366   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.353   0.058   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.377  -0.127   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.386  -4.193   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10    1   35                                                       
CONECT   11   14   15                                                       
CONECT   12   16   17                                                       
CONECT   13   18   19                                                       
CONECT   14   11   28                                                       
CONECT   15   11   29                                                       
CONECT   16   12   29   60                                                  
CONECT   17   12   30                                                       
CONECT   18   13   30   61                                                  
CONECT   19   13   46                                                       
CONECT   20   22   36                                                       
CONECT   21   23   37                                                       
CONECT   22   20   47                                                       
CONECT   23   21   48                                                       
CONECT   24   38   41   62                                                  
CONECT   25   39   42   63                                                  
CONECT   26   40   45   64                                                  
CONECT   27   43   44   65                                                  
CONECT   28    2    3   14                                                  
CONECT   29    4   15   16                                                  
CONECT   30    5   17   18                                                  
CONECT   31    6   35   40                                                  
CONECT   32    7   36   38                                                  
CONECT   33    8   37   39                                                  
CONECT   34    9   41   49                                                  
CONECT   35   10   31   42                                                  
CONECT   36   20   32   43                                                  
CONECT   37   21   33   44                                                  
CONECT   38   24   32   51                                                  
CONECT   39   25   33   52                                                  
CONECT   40   26   31   50                                                  
CONECT   41   24   34   53                                                  
CONECT   42   25   35   50                                                  
CONECT   43   27   36   51                                                  
CONECT   44   27   37   52                                                  
CONECT   45   26   49   53                                                  
CONECT   46   19   49   54   66                                             
CONECT   47   22   55   56                                                  
CONECT   48   23   57   58                                                  
CONECT   49   34   45   46                                                  
CONECT   50   40   42                                                       
CONECT   51   38   43                                                       
CONECT   52   39   44                                                       
CONECT   53   41   45                                                       
CONECT   54   46                                                            
CONECT   55   47                                                            
CONECT   56   47                                                            
CONECT   57   48                                                            
CONECT   58   48                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   46                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

Download
3D PDB for #<Metabolite:0x00007f2ad261b7b0>
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SMILES for #<Metabolite:0x00007f2ad261b7b0>
[Fe++].[H]\C(CC\C(C)=C(/[H])CC[C@]([H])(O)C1=C-2[N-]C(\C([H])=C3/[N-]\C(=C([H])/C4=N/C(=C([H])\C5=N\C(=C-2\[H])\C(C)=C5C=C)/C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)=C1C)=C(\C)CCC=C(C)C
Download
INCHI for #<Metabolite:0x00007f2ad261b7b0>
InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1
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Synonyms
ValueSource
Fe(II)-heme OChEBI
Molecular FormulaC49H56FeN4O5
Average Mass836.856
Monoisotopic Mass836.361104
IUPAC Namelambda2-iron(2+) ion 10,14-bis(2-carboxyethyl)-5-ethenyl-20-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-4,9,15,19-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(23),12,14,16,18-undecaene-21,22-diide
Traditional Namelambda2-iron(2+) ion 10,14-bis(2-carboxyethyl)-5-ethenyl-20-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-4,9,15,19-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(23),12,14,16,18-undecaene-21,22-diide
CAS Registry NumberNot Available
SMILES
[Fe++].[H]\C(CC\C(C)=C(/[H])CC[C@]([H])(O)C1=C-2[N-]C(\C([H])=C3/[N-]\C(=C([H])/C4=N/C(=C([H])\C5=N\C(=C-2\[H])\C(C)=C5C=C)/C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)=C1C)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1
InChI KeyFISPASSVCDRERW-ARQJTVBPSA-J