Showing metabocard for Ni-sirohydrochlorin (MMDBc0056216)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:19:45 UTC
Update Date2022-08-12 20:09:38 UTC
Metabolite IDMMDBc0056216
Metabolite Identification
Common NameNi-sirohydrochlorin
Descriptionnickel-sirohydrochlorin(8-) belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review very few articles have been published on nickel-sirohydrochlorin(8-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c60a458>


  Mrv1652306172222192D          

 65 68  0  0  1  0            999 V2000
   -2.1085    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    2.1528    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
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9500    3.3939    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
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 41  1  1  1  0  0  0
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 42  2  1  1  0  0  0
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 51 35  2  0  0  0  0
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 53 36  2  0  0  0  0
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 61 40  2  0  0  0  0
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 23 64  1  6  0  0  0
 24 65  1  6  0  0  0
M  CHG  8  43  -1  44  -1  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1
M  CHG  3  60  -1  62  -1  63   2
M  END
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3D MOL for #<Metabolite:0x00007fdb4c60a458>

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3D SDF for #<Metabolite:0x00007fdb4c60a458>

  Mrv1652306172222192D          

 65 68  0  0  1  0            999 V2000
   -2.1085    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1452    0.9734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5841   -4.8253    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    2.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
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 61 40  2  0  0  0  0
 62 40  1  0  0  0  0
 23 64  1  6  0  0  0
 24 65  1  6  0  0  0
M  CHG  8  43  -1  44  -1  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1
M  CHG  3  60  -1  62  -1  63   2
M  END
> <DATABASE_ID>
MMDBc0056216

> <DATABASE_NAME>
MIME

> <SMILES>
[Ni++].[H][C@@]1(CCC([O-])=O)\C2=C\C3=C(CC([O-])=O)C(CCC([O-])=O)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C(=N2)[C@@]1(C)CC([O-])=O)/[C@@]([H])(CCC([O-])=O)[C@]4(C)CC([O-])=O)C(CC([O-])=O)=C3CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1

> <INCHI_KEY>
CSCBRZIGJLRQGM-QIISWYHFSA-D

> <FORMULA>
C42H36N4NiO16

> <MOLECULAR_WEIGHT>
911.46

> <EXACT_MASS>
910.152362

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
84.94974631717777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide

> <JCHEM_LOGP>
3.1576683499999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.3449805795198273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973604068248579

> <JCHEM_POLAR_SURFACE_AREA>
372.59999999999997

> <JCHEM_REFRACTIVITY>
297.1996000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
nickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4c60a458>
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PDB for #<Metabolite:0x00007fdb4c60a458>
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      -3.936   4.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.757   4.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.761  -6.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.902  -6.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.888   4.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.773   6.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358  -2.998   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       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.916   5.059   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.075   1.974   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.808  -3.801   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       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.741   3.850   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      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.971  -7.846   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.174  -7.826   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.410   4.547   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.007   7.857   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.330  -1.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.649   6.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.452   2.664   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   44  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N-1
HETATM   45  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      -0.755  -8.791   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.397  -8.427   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0       3.622  -8.349   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.997  -8.819   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      -8.373   3.345   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.969   5.981   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0       0.805   8.821   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      -4.881  -5.710   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.383  -4.785   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0       5.782  -0.365   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       7.850  -2.049   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0      -4.188   6.457   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.842   7.726   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0       6.542   4.201   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.738   1.817   0.000  0.00  0.00           O-1
HETATM   63 Ni   UNK     0      -4.824  -9.007   0.000  0.00  0.00          Ni+2
HETATM   64  H   UNK     0      -4.708   1.396   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.493   4.751   0.000  0.00  0.00           H+0
CONECT    1   41                                                            
CONECT    2   42                                                            
CONECT    3    7   19                                                       
CONECT    4    8   20                                                       
CONECT    5    9   23                                                       
CONECT    6   10   24                                                       
CONECT    7    3   33                                                       
CONECT    8    4   34                                                       
CONECT    9    5   35                                                       
CONECT   10    6   36                                                       
CONECT   11   21   37                                                       
CONECT   12   22   38                                                       
CONECT   13   25   26                                                       
CONECT   14   27   29                                                       
CONECT   15   28   31                                                       
CONECT   16   30   32                                                       
CONECT   17   39   41                                                       
CONECT   18   40   42                                                       
CONECT   19    3   21   25                                                  
CONECT   20    4   22   26                                                  
CONECT   21   11   19   27                                                  
CONECT   22   12   20   28                                                  
CONECT   23    5   29   41   64                                             
CONECT   24    6   30   42   65                                             
CONECT   25   13   19   43                                                  
CONECT   26   13   20   44                                                  
CONECT   27   14   21   43                                                  
CONECT   28   15   22   44                                                  
CONECT   29   14   23   45                                                  
CONECT   30   16   24   46                                                  
CONECT   31   15   42   46                                                  
CONECT   32   16   41   45                                                  
CONECT   33    7   47   48                                                  
CONECT   34    8   49   50                                                  
CONECT   35    9   51   52                                                  
CONECT   36   10   53   54                                                  
CONECT   37   11   55   56                                                  
CONECT   38   12   57   58                                                  
CONECT   39   17   59   60                                                  
CONECT   40   18   61   62                                                  
CONECT   41    1   17   23   32                                             
CONECT   42    2   18   24   31                                             
CONECT   43   25   27                                                       
CONECT   44   26   28                                                       
CONECT   45   29   32                                                       
CONECT   46   30   31                                                       
CONECT   47   33                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   40                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

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3D PDB for #<Metabolite:0x00007fdb4c60a458>
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SMILES for #<Metabolite:0x00007fdb4c60a458>
[Ni++].[H][C@@]1(CCC([O-])=O)\C2=C\C3=C(CC([O-])=O)C(CCC([O-])=O)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C(=N2)[C@@]1(C)CC([O-])=O)/[C@@]([H])(CCC([O-])=O)[C@]4(C)CC([O-])=O)C(CC([O-])=O)=C3CCC([O-])=O
Download
INCHI for #<Metabolite:0x00007fdb4c60a458>
InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1
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Synonyms
ValueSource
Ni-sirohydrochlorinChEBI
Molecular FormulaC42H36N4NiO16
Average Mass911.46
Monoisotopic Mass910.152362
IUPAC Namenickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide
Traditional Namenickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide
CAS Registry NumberNot Available
SMILES
[Ni++].[H][C@@]1(CCC([O-])=O)\C2=C\C3=C(CC([O-])=O)C(CCC([O-])=O)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C(=N2)[C@@]1(C)CC([O-])=O)/[C@@]([H])(CCC([O-])=O)[C@]4(C)CC([O-])=O)C(CC([O-])=O)=C3CCC([O-])=O
InChI Identifier
InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1
InChI KeyCSCBRZIGJLRQGM-QIISWYHFSA-D