Showing metabocard for Cobalt-precorrin 6 (MMDBc0049853)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:44:49 UTC
Update Date2022-09-01 02:16:37 UTC
Metabolite IDMMDBc0049853
Metabolite Identification
Common NameCobalt-precorrin 6
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece40465e0>

 
  Mrv1533006041519342D          
 
 65 69  0  0  1  0            999 V2000
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   18.2298  -17.6462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.6327  -18.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  1  62   1
M  END
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3D MOL for #<Metabolite:0x00007fece40465e0>

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3D SDF for #<Metabolite:0x00007fece40465e0>
 
  Mrv1533006041519342D          
 
 65 69  0  0  1  0            999 V2000
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M  CHG  1  62   1
M  END
> <DATABASE_ID>
MMDBc0049853

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(\C=C4\[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@@](C)(N4[Co+])C4=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N4)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,40-,41+,42+,43+,44+;/m1./s1

> <INCHI_KEY>
DFFFCFUPOVLDTP-IICGDJHVSA-M

> <FORMULA>
C44H53CoN4O16

> <MOLECULAR_WEIGHT>
952.853

> <EXACT_MASS>
952.278302

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
90.58361640178015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-yl]cobaltylium

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.32269999999999854

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.4451825175919364

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0755164873020227

> <JCHEM_POLAR_SURFACE_AREA>
338.71999999999997

> <JCHEM_REFRACTIVITY>
222.74240000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-yl]cobaltylium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fece40465e0>
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PDB for #<Metabolite:0x00007fece40465e0>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      35.389 -33.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.029 -32.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.796 -33.140   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      35.143 -35.174   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      32.914 -34.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.049 -31.404   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.162 -33.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.621 -35.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.270 -32.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.199 -30.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.720 -30.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.484 -32.933   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      38.486 -35.220   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      33.628 -38.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.617 -33.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.739 -29.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.637 -33.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.477 -31.378   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.038 -31.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.015 -35.362   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.620 -35.251   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      28.126 -32.814   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.424 -28.318   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      34.081 -28.340   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.173 -33.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.813 -30.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.592 -36.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.914 -39.620   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      35.137 -38.460   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      42.932 -32.608   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      40.813 -29.078   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      42.147 -31.372   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.976 -38.206   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.023 -40.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.405 -39.865   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.383 -39.982   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.474 -32.595   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.644 -39.613   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      38.454 -38.421   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      34.010 -42.224   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.867 -41.297   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.796 -40.507   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      45.231 -31.261   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      45.250 -33.931   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      39.523 -40.656   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.127 -39.205   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.175 -39.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.662 -42.994   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      29.358 -41.557   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      31.839 -42.483   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      39.523 -42.083   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.216 -40.273   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.656 -44.543   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.779 -42.709   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      44.700 -39.872   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      42.834 -41.771   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      31.327 -45.302   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      33.977 -45.315   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      40.781 -43.970   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      39.604 -45.149   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      42.272 -44.440   0.000  0.00  0.00           O+0
HETATM   62 Co   UNK     0      36.705 -36.892   0.000  0.00  0.00          Co+1
HETATM   63  C   UNK     0      34.789 -42.018   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.469 -37.795   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.270 -36.178   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    6    1    5                                                  
CONECT    3    7    1                                                       
CONECT    4    8    1   62                                                  
CONECT    5    9   10    8    2                                             
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14    5   65                                             
CONECT    9    5   15                                                       
CONECT   10    5                                                            
CONECT   11    6   16                                                       
CONECT   12    7   17   18   19                                             
CONECT   13    7   20                                                       
CONECT   14    8   28   29                                                  
CONECT   15    9   21   22                                                  
CONECT   16   11   23   24                                                  
CONECT   17   12   25   20                                                  
CONECT   18   12   26                                                       
CONECT   19   12                                                            
CONECT   20   13   27   17                                                  
CONECT   21   15                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25   17   30                                                       
CONECT   26   18   31   32                                                  
CONECT   27   20   33                                                       
CONECT   28   14   34   35                                                  
CONECT   29   14   36                                                       
CONECT   30   25   37                                                       
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33   27   38   39   64                                             
CONECT   34   28   40   36   63                                             
CONECT   35   28   41                                                       
CONECT   36   29   42   34                                                  
CONECT   37   30   43   44                                                  
CONECT   38   33   45   46                                                  
CONECT   39   33   47                                                       
CONECT   40   34   48                                                       
CONECT   41   35   49   50                                                  
CONECT   42   36   47                                                       
CONECT   43   37                                                            
CONECT   44   37                                                            
CONECT   45   38   51   47                                                  
CONECT   46   38   52                                                       
CONECT   47   39   42   45                                                  
CONECT   48   40   53                                                       
CONECT   49   41                                                            
CONECT   50   41                                                            
CONECT   51   45   54                                                       
CONECT   52   46   55   56                                                  
CONECT   53   48   57   58                                                  
CONECT   54   51   59                                                       
CONECT   55   52                                                            
CONECT   56   52                                                            
CONECT   57   53                                                            
CONECT   58   53                                                            
CONECT   59   54   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62    4                                                            
CONECT   63   34                                                            
CONECT   64   33                                                            
CONECT   65    8                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

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3D PDB for #<Metabolite:0x00007fece40465e0>
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SMILES for #<Metabolite:0x00007fece40465e0>
C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(\C=C4\[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@@](C)(N4[Co+])C4=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N4)=N3
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INCHI for #<Metabolite:0x00007fece40465e0>
InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,40-,41+,42+,43+,44+;/m1./s1
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Synonyms
ValueSource
Cobalt-precorrin 6ChEBI
Cobalt-precorrin 6aChEBI
Molecular FormulaC44H53CoN4O16
Average Mass952.853
Monoisotopic Mass952.278302
IUPAC Name[(1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-yl]cobaltylium
Traditional Name[(1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-yl]cobaltylium
CAS Registry NumberNot Available
SMILES
C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(\C=C4\[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@@](C)(N4[Co+])C4=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N4)=N3
InChI Identifier
InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,40-,41+,42+,43+,44+;/m1./s1
InChI KeyDFFFCFUPOVLDTP-IICGDJHVSA-M