Showing metabocard for harderoheme III (MMDBc0056021)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:13:32 UTC
Update Date2025-10-07 16:09:30 UTC
Metabolite IDMMDBc0056021
Metabolite Identification
Common Nameharderoheme III
Descriptionharderoheme III is a heme metabolite belonging to the class of porphyrins. Its chemical structure features a central iron atom coordinated by a porphyrin ring, which is crucial for its reactivity and interactions in various biochemical pathways. harderoheme III is generated through the reaction of ChdCs with chlorite, leading to the formation of heme b as well (PMID:40132279 ). In enzymatic processes, the decarboxylation of precursor molecules is a key step, where harderoheme III acts as an intermediate. Specifically, after the decarboxylation of P2, harderoheme III is suggested to rebind or rotate within the active site, allowing for further decarboxylation mediated by Tyr144 (PMID:34382397 ). Additionally, molecular dynamics simulations reveal that Lys149 plays a critical role in stabilizing harderoheme III and positioning it for subsequent reactions at the catalytic site (PMID:32638770 ). Furthermore, studies indicate that the use of harderoheme III as a substrate or substitutions of redox-active side chains do not significantly alter the radical spectrum dynamics during reactions with H2O2 (PMID:29414780 ).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fade94a96d0>


  Mrv1652306172222132D          

 50 53  0  0  0  0            999 V2000
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.3807    3.0994    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
    3.3624    0.9954    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
   -2.5265    3.9114    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
    4.1776    1.1224    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
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    4.1911    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0788    4.4709    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
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  2  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  2  0  0  0  0
 24  9  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 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 25  1  0  0  0  0
 36 29  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 27  1  0  0  0  0
 38 30  1  0  0  0  0
 39 28  1  0  0  0  0
 39 32  2  0  0  0  0
 40 33  2  0  0  0  0
 41 33  1  0  0  0  0
 42 34  2  0  0  0  0
 43 34  1  0  0  0  0
 44 35  2  0  0  0  0
 45 35  1  0  0  0  0
 47 13  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
M  CHG  6  36  -1  38  -1  41  -1  43  -1  45  -1  46   2
M  END
Download

3D MOL for #<Metabolite:0x00007fade94a96d0>

Download
3D SDF for #<Metabolite:0x00007fade94a96d0>

  Mrv1652306172222132D          

 50 53  0  0  0  0            999 V2000
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.3807    3.0994    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
    3.3624    0.9954    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
   -2.5265    3.9114    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
    4.1776    1.1224    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
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    4.1911    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0788    4.4709    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
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  2  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  2  0  0  0  0
 24  9  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 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 25  1  0  0  0  0
 36 29  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 27  1  0  0  0  0
 38 30  1  0  0  0  0
 39 28  1  0  0  0  0
 39 32  2  0  0  0  0
 40 33  2  0  0  0  0
 41 33  1  0  0  0  0
 42 34  2  0  0  0  0
 43 34  1  0  0  0  0
 44 35  2  0  0  0  0
 45 35  1  0  0  0  0
 47 13  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
M  CHG  6  36  -1  38  -1  41  -1  43  -1  45  -1  46   2
M  END
> <DATABASE_ID>
MMDBc0056021

> <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)=C2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16H,1,7-12H2,2-5H3,(H5,36,37,38,39,40,41,42,43,44,45);/q;+2/p-5/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
WHUQBNXBFVNCIJ-RGGAHWMASA-I

> <FORMULA>
C35H31FeN4O6

> <MOLECULAR_WEIGHT>
659.502

> <EXACT_MASS>
659.160941

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
67.7688484784473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) ion 5,9,14-tris(2-carboxyethyl)-19-ethenyl-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>
6.027975748556834

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.883129155990409

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.456572650270009

> <JCHEM_PKA_STRONGEST_BASIC>
5.034899014093898

> <JCHEM_POLAR_SURFACE_AREA>
171.95

> <JCHEM_REFRACTIVITY>
203.76620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) ion 5,9,14-tris(2-carboxyethyl)-19-ethenyl-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

$$$$

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3D-SDF for #<Metabolite:0x00007fade94a96d0>
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PDB for #<Metabolite:0x00007fade94a96d0>
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      -6.316  -1.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.444   5.785   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       6.276   1.858   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      -4.716   7.301   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.427  -4.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.798   2.095   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   37  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N-1
HETATM   39  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -3.540   8.295   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.165   7.823   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       7.975  -6.121   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.399  -3.488   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.764   0.896   0.000  0.00  0.00           O-1
HETATM   46 Fe   UNK     0      -7.614   8.346   0.000  0.00  0.00          Fe+2
HETATM   47  H   UNK     0       0.023  -5.366   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.377  -0.127   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.008   5.366   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.353   0.058   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   21                                                       
CONECT    7   10   22                                                       
CONECT    8   11   23                                                       
CONECT    9   12   24                                                       
CONECT   10    7   33                                                       
CONECT   11    8   34                                                       
CONECT   12    9   35                                                       
CONECT   13   25   26   47                                                  
CONECT   14   27   29   48                                                  
CONECT   15   28   30   49                                                  
CONECT   16   31   32   50                                                  
CONECT   17    2   21   25                                                  
CONECT   18    3   23   26                                                  
CONECT   19    4   22   27                                                  
CONECT   20    5   24   28                                                  
CONECT   21    6   17   29                                                  
CONECT   22    7   19   30                                                  
CONECT   23    8   18   31                                                  
CONECT   24    9   20   32                                                  
CONECT   25   13   17   36                                                  
CONECT   26   13   18   37                                                  
CONECT   27   14   19   38                                                  
CONECT   28   15   20   39                                                  
CONECT   29   14   21   36                                                  
CONECT   30   15   22   38                                                  
CONECT   31   16   23   37                                                  
CONECT   32   16   24   39                                                  
CONECT   33   10   40   41                                                  
CONECT   34   11   42   43                                                  
CONECT   35   12   44   45                                                  
CONECT   36   25   29                                                       
CONECT   37   26   31                                                       
CONECT   38   27   30                                                       
CONECT   39   28   32                                                       
CONECT   40   33                                                            
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   35                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

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3D PDB for #<Metabolite:0x00007fade94a96d0>
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SMILES for #<Metabolite:0x00007fade94a96d0>
[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)=C2C=C
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INCHI for #<Metabolite:0x00007fade94a96d0>
InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16H,1,7-12H2,2-5H3,(H5,36,37,38,39,40,41,42,43,44,45);/q;+2/p-5/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
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SynonymsNot Available
Molecular FormulaC35H31FeN4O6
Average Mass659.502
Monoisotopic Mass659.160941
IUPAC Namelambda2-iron(2+) ion 5,9,14-tris(2-carboxyethyl)-19-ethenyl-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 Namelambda2-iron(2+) ion 5,9,14-tris(2-carboxyethyl)-19-ethenyl-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
CAS Registry NumberNot 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)=C2C=C
InChI Identifier
InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16H,1,7-12H2,2-5H3,(H5,36,37,38,39,40,41,42,43,44,45);/q;+2/p-5/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChI KeyWHUQBNXBFVNCIJ-RGGAHWMASA-I