Showing metabocard for Cobalt-precorrin 5 (MMDBc0049912)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:04 UTC
Update Date2022-09-01 02:17:16 UTC
Metabolite IDMMDBc0049912
Metabolite Identification
Common NameCobalt-precorrin 5
DescriptionBased on a literature review very few articles have been published on λ¹-cobalt(1+) ion (4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,25,26,27-tetraazahexacyclo[15.6.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵.0¹,¹⁹]heptacosa-2(27),5,7(26),8,12,15,17(24)-heptaen-27-ium-25-ide.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf0494eb0>


  Mrv1652304302200462D          

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M  RAD  3  16   2  19   2  23   2
M  END
Download

3D MOL for #<Metabolite:0x00007fecf0494eb0>

Download
3D SDF for #<Metabolite:0x00007fecf0494eb0>

  Mrv1652304302200462D          

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M  RAD  3  16   2  19   2  23   2
M  END
> <DATABASE_ID>
MMDBc0049912

> <DATABASE_NAME>
MIME

> <SMILES>
CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H53N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q-1;+1/b31-17-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1

> <INCHI_KEY>
ULBIUEAGWKTTNQ-YWFSXCFGSA-N

> <FORMULA>
C45H53CoN4O16

> <MOLECULAR_WEIGHT>
964.864

> <EXACT_MASS>
964.278851

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
94.58446361005733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.00

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_POLAR_SURFACE_AREA>
348.27

> <JCHEM_REFRACTIVITY>
231.36980000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf0494eb0>
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PDB for #<Metabolite:0x00007fecf0494eb0>
HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  C   UNK     0      -0.904   2.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.575   1.916   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.837   2.799   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.233   2.148   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.418   3.243   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.367   0.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.105  -0.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.638  -0.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.918  -1.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.908  -3.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.471  -4.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.750  -5.788   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.790  -7.385   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.268  -5.337   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.406  -2.092   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.659  -0.745   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.710   0.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.027   2.245   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.280   3.592   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.232   3.299   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.216   3.225   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.477   2.342   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.027   0.869   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.443  -0.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.508  -1.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.008  -1.980   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.997  -3.142   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.863  -4.676   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.334  -5.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.938  -5.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.066  -7.151   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.782  -8.715   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.662  -7.055   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.363  -5.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.023  -5.906   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.437  -6.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.810  -8.328   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.496  -9.786   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.564  -9.184   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.570  -3.703   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.816  -3.682   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.734  -2.694   0.000  0.00  0.00           N+0
HETATM   43 Co   UNK     0       0.263   0.139   0.000  0.00  0.00          Co+0
HETATM   44  C   UNK     0       5.518   0.912   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.306   1.093   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.932   1.507   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.928   2.708   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.343   0.707   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.017   2.368   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.032   3.795   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.233   5.477   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.222   6.754   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.799   6.862   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.906   8.319   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.419   1.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.980   2.297   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.750   0.654   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.300   0.038   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.483   1.236   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.851  -0.049   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.434   3.141   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.976   1.119   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.833  -0.603   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.754  -2.324   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.753  -2.081   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.896  -3.964   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   41                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16    2    7   18                                             
CONECT   18   17   19   62                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   26   44                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   41   42                                                  
CONECT   41   40   15                                                       
CONECT   42   40   27   43                                                  
CONECT   43   42   16   19   23                                             
CONECT   44   24   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   22   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   20   56   57   62                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   55   18   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

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3D PDB for #<Metabolite:0x00007fecf0494eb0>
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SMILES for #<Metabolite:0x00007fecf0494eb0>
CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O
Download
INCHI for #<Metabolite:0x00007fecf0494eb0>
InChI=1S/C45H53N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q-1;+1/b31-17-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1
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SynonymsNot Available
Molecular FormulaC45H53CoN4O16
Average Mass964.864
Monoisotopic Mass964.278851
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O
InChI Identifier
InChI=1S/C45H53N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q-1;+1/b31-17-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1
InChI KeyULBIUEAGWKTTNQ-YWFSXCFGSA-N