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

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:17 UTC

Update Date

2022-08-12 20:09:30 UTC

Metabolite ID

MMDBc0055975

Metabolite Identification

Common Name

Fe(II)-heme o

Description

ferroheme o(2-) is also known as fe(ii)-heme O. Based on a literature review a significant number of articles have been published on ferroheme o(2-).

Structure

MOL SDF PDB SMILES InChI


  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
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 10  1  2  0  0  0  0
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 16 12  1  0  0  0  0
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 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 22 20  1  0  0  0  0
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 28  2  1  0  0  0  0
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 28 14  2  0  0  0  0
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 29 16  2  0  0  0  0
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 51 38  1  0  0  0  0
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 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


  Mrv1652306172222122D          

 66 69  0  0  1  0            999 V2000
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 31  6  1  0  0  0  0
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 33  8  1  0  0  0  0
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 47 22  1  0  0  0  0
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 51 43  1  0  0  0  0
 52 39  1  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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 60 16  1  0  0  0  0
 61 18  1  0  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

$$$$

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

Synonyms

Value	Source
Fe(II)-heme O	ChEBI

Molecular Formula

C₄₉H₅₆FeN₄O₅

Average Mass

836.856

Monoisotopic Mass

836.361104

IUPAC Name

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

Traditional Name

CAS Registry Number

Not 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 Key

FISPASSVCDRERW-ARQJTVBPSA-J

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	11.01	ChemAxon
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	152.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	259.59 m³·mol⁻¹	ChemAxon
Polarizability	93.99 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

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
Eukaryota/Fungi	Ascomycota	6
Bacteria	Cyanobacteria	32	Human
Bacteria	Proteobacteria	296	Cattle ; Human ; Human feces; Rat ; Turkey ; Sheep ; Pig ; Dog ; American dog tick ; River trout
Bacteria	Actinobacteria	48	Human ; Human feces; Cattle
Archaea/Archaea	Crenarchaeota	18
Bacteria	Firmicutes	57	Human feces; Human ; Catfish ; Cattle
Bacteria	Aquificae	1
Archaea/Archaea	Euryarchaeota	9
Bacteria	Chloroflexi	3
Bacteria	Bacteroidetes	5
Bacteria	Deinococcus-thermus	4
Archaea/Archaea	Korarchaeota	1
Bacteria	Acidobacteria	2
Bacteria	Spirochaetes	6	Human
Bacteria	Verrucomicrobia	1
Bacteria	Chlamydiae	1	Human
Bacteria	Planctomycetes	1
Archaea	Crenarchaeota	1
Bacteria	nah	1
Archaea/Archaea	Thaumarchaeota	1

Exposure Sources

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

26333203

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

60530

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(II)-heme o (MMDBc0055975)

MOL for #<Metabolite:0x00007fdb42f20740>

3D MOL for #<Metabolite:0x00007fdb42f20740>

3D SDF for #<Metabolite:0x00007fdb42f20740>

3D-SDF for #<Metabolite:0x00007fdb42f20740>

PDB for #<Metabolite:0x00007fdb42f20740>

3D PDB for #<Metabolite:0x00007fdb42f20740>

SMILES for #<Metabolite:0x00007fdb42f20740>

INCHI for #<Metabolite:0x00007fdb42f20740>

Structure for #<Metabolite:0x00007fdb42f20740>

3D Structure for #<Metabolite:0x00007fdb42f20740>