Showing metabocard for Nitrobacter ferritin (MMDBc0010652)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:45:33 UTC
Update Date2022-08-31 06:32:03 UTC
Metabolite IDMMDBc0010652
Metabolite Identification
Common NameNitrobacter ferritin
DescriptionNitrobacter ferritin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Nitrobacter ferritin is a moderately acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634be2942a0>


  Mrv1652305152104452D          

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M  END
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3D MOL for #<Metabolite:0x00005634be2942a0>

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3D SDF for #<Metabolite:0x00005634be2942a0>

  Mrv1652305152104452D          

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  -16.6295   -6.8122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30  6  1  0  0  0  0
 31 15  2  0  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
 32 24  1  0  0  0  0
 32 28  1  0  0  0  0
 33 17  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 12  1  0  0  0  0
 36 13  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 14  1  0  0  0  0
 40 27  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 37  1  0  0  0  0
 49 39  1  0  0  0  0
 50 43  1  0  0  0  0
 51 44  1  0  0  0  0
 52 38  1  0  0  0  0
 53 20  1  0  0  0  0
 54 21  1  0  0  0  0
 55 34  1  0  0  0  0
 56 27  1  4  0  0  0
 56 46  2  0  0  0  0
 57 32  1  4  0  0  0
 57 48  2  0  0  0  0
 58 38  1  4  0  0  0
 58 40  2  0  0  0  0
 59 35  1  4  0  0  0
 59 45  2  0  0  0  0
 60 36  1  4  0  0  0
 60 49  2  0  0  0  0
 61 37  1  4  0  0  0
 61 51  2  0  0  0  0
 62 43  1  4  0  0  0
 62 47  2  0  0  0  0
 63 44  1  4  0  0  0
 63 50  2  0  0  0  0
 64 22  1  0  0  0  0
 64 39  1  0  0  0  0
 64 52  1  0  0  0  0
 65 28  2  0  0  0  0
 66 33  1  0  0  0  0
 67 40  1  0  0  0  0
 68 41  2  0  0  0  0
 69 41  1  0  0  0  0
 70 42  2  0  0  0  0
 71 42  1  0  0  0  0
 72 45  1  0  0  0  0
 73 46  1  0  0  0  0
 74 47  1  0  0  0  0
 75 48  1  0  0  0  0
 76 49  1  0  0  0  0
 77 50  1  0  0  0  0
 78 51  1  0  0  0  0
 79 52  2  0  0  0  0
 80  5  1  0  0  0  0
 80 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010652

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(CC(O)=O)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(N)CCSC)C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC1=CC=C(O)C=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H84N12O15S/c1-6-30(4)44(51(78)61-37(25-41(68)69)48(75)57-32(28-65)24-31-15-17-33(66)18-16-31)63-50(77)43(29(2)3)62-47(74)36(13-8-10-21-54)60-49(76)39-14-11-22-64(39)52(79)38(26-42(70)71)58-40(67)27-56-46(73)35(12-7-9-20-53)59-45(72)34(55)19-23-80-5/h15-18,28-30,32,34-39,43-44,66H,6-14,19-27,53-55H2,1-5H3,(H,56,73)(H,57,75)(H,58,67)(H,59,72)(H,60,76)(H,61,78)(H,62,74)(H,63,77)(H,68,69)(H,70,71)

> <INCHI_KEY>
OADJURFAGVHFQN-UHFFFAOYSA-N

> <FORMULA>
C52H84N12O15S

> <MOLECULAR_WEIGHT>
1149.37

> <EXACT_MASS>
1148.589981227

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
120.34099342098614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[(5-amino-1-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
3.3710591436666686

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1742369018140604

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7798127750369654

> <JCHEM_POLAR_SURFACE_AREA>
470.9900000000002

> <JCHEM_REFRACTIVITY>
295.5933

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(5-amino-1-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00005634be2942a0>
Download
PDB for #<Metabolite:0x00005634be2942a0>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -30.721 -14.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.178  -5.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -32.643  -5.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.902  -2.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -30.033  -4.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.426  -0.905   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -30.217 -10.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -33.787  -6.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.442  -2.370   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -29.897 -11.686   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.206  -2.966   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -24.815  -3.521   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -29.073  -9.149   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -28.569  -5.106   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -22.526  -1.460   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -25.136  -2.014   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.742  -3.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -29.393  -7.643   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -27.424  -4.075   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.382  -0.429   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0     -35.252  -5.739   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -24.006   4.620   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -27.608  -9.625   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -25.960  -4.551   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -23.991  -0.984   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -28.249  -6.612   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0     -17.338   2.310   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0     -14.670   3.850   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0     -10.669   4.620   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -19.917  -0.905   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -26.600  -1.538   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -19.210  -3.281   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -20.421  -4.948   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -30.858  -7.167   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -27.745  -2.569   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -20.005   2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -21.702   1.077   0.000  0.00  0.00           O+0
HETATM   80  S   UNK     0     -31.042 -12.716   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   80                                                            
CONECT    6    1   30                                                       
CONECT    7    9   12                                                       
CONECT    8   10   13                                                       
CONECT    9    7   20                                                       
CONECT   10    8   21                                                       
CONECT   11   14   22                                                       
CONECT   12    7   35                                                       
CONECT   13    8   36                                                       
CONECT   14   11   39                                                       
CONECT   15   17   31                                                       
CONECT   16   18   31                                                       
CONECT   17   15   33                                                       
CONECT   18   16   33                                                       
CONECT   19   23   34                                                       
CONECT   20    9   53                                                       
CONECT   21   10   54                                                       
CONECT   22   11   64                                                       
CONECT   23   19   80                                                       
CONECT   24   31   32                                                       
CONECT   25   37   41                                                       
CONECT   26   38   42                                                       
CONECT   27   40   56                                                       
CONECT   28   32   65                                                       
CONECT   29    2    3   43                                                  
CONECT   30    4    6   44                                                  
CONECT   31   15   16   24                                                  
CONECT   32   24   28   57                                                  
CONECT   33   17   18   66                                                  
CONECT   34   19   45   55                                                  
CONECT   35   12   46   59                                                  
CONECT   36   13   47   60                                                  
CONECT   37   25   48   61                                                  
CONECT   38   26   52   58                                                  
CONECT   39   14   49   64                                                  
CONECT   40   27   58   67                                                  
CONECT   41   25   68   69                                                  
CONECT   42   26   70   71                                                  
CONECT   43   29   50   62                                                  
CONECT   44   30   51   63                                                  
CONECT   45   34   59   72                                                  
CONECT   46   35   56   73                                                  
CONECT   47   36   62   74                                                  
CONECT   48   37   57   75                                                  
CONECT   49   39   60   76                                                  
CONECT   50   43   63   77                                                  
CONECT   51   44   61   78                                                  
CONECT   52   38   64   79                                                  
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   34                                                            
CONECT   56   27   46                                                       
CONECT   57   32   48                                                       
CONECT   58   38   40                                                       
CONECT   59   35   45                                                       
CONECT   60   36   49                                                       
CONECT   61   37   51                                                       
CONECT   62   43   47                                                       
CONECT   63   44   50                                                       
CONECT   64   22   39   52                                                  
CONECT   65   28                                                            
CONECT   66   33                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   42                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   49                                                            
CONECT   77   50                                                            
CONECT   78   51                                                            
CONECT   79   52                                                            
CONECT   80    5   23                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

Download
3D PDB for #<Metabolite:0x00005634be2942a0>
Download
SMILES for #<Metabolite:0x00005634be2942a0>
CCC(C)C(N=C(O)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(CC(O)=O)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(N)CCSC)C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC1=CC=C(O)C=C1)C=O
Download
INCHI for #<Metabolite:0x00005634be2942a0>
InChI=1S/C52H84N12O15S/c1-6-30(4)44(51(78)61-37(25-41(68)69)48(75)57-32(28-65)24-31-15-17-33(66)18-16-31)63-50(77)43(29(2)3)62-47(74)36(13-8-10-21-54)60-49(76)39-14-11-22-64(39)52(79)38(26-42(70)71)58-40(67)27-56-46(73)35(12-7-9-20-53)59-45(72)34(55)19-23-80-5/h15-18,28-30,32,34-39,43-44,66H,6-14,19-27,53-55H2,1-5H3,(H,56,73)(H,57,75)(H,58,67)(H,59,72)(H,60,76)(H,61,78)(H,62,74)(H,63,77)(H,68,69)(H,70,71)
Download
SynonymsNot Available
Molecular FormulaC52H84N12O15S
Average Mass1149.37
Monoisotopic Mass1148.589981227
IUPAC Name4-{2-[(5-amino-1-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-4-oxobutanoic acid
Traditional Name4-{2-[(5-amino-1-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-4-oxobutanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N=C(O)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(CC(O)=O)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(N)CCSC)C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC1=CC=C(O)C=C1)C=O
InChI Identifier
InChI=1S/C52H84N12O15S/c1-6-30(4)44(51(78)61-37(25-41(68)69)48(75)57-32(28-65)24-31-15-17-33(66)18-16-31)63-50(77)43(29(2)3)62-47(74)36(13-8-10-21-54)60-49(76)39-14-11-22-64(39)52(79)38(26-42(70)71)58-40(67)27-56-46(73)35(12-7-9-20-53)59-45(72)34(55)19-23-80-5/h15-18,28-30,32,34-39,43-44,66H,6-14,19-27,53-55H2,1-5H3,(H,56,73)(H,57,75)(H,58,67)(H,59,72)(H,60,76)(H,61,78)(H,62,74)(H,63,77)(H,68,69)(H,70,71)
InChI KeyOADJURFAGVHFQN-UHFFFAOYSA-N