MiMeDB: Showing metabocard for Azotobacter vinlandii ferritin (MMDBc0013429)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:45:04 UTC

Update Date

2022-08-31 06:36:04 UTC

Metabolite ID

MMDBc0013429

Metabolite Identification

Common Name

Azotobacter vinlandii ferritin

Description

Azotobacter vinlandii 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. Azotobacter vinlandii ferritin is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106452D          

 80 80  0  0  0  0            999 V2000
    3.4431    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7029   -5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152106452D          

 80 80  0  0  0  0            999 V2000
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    1.2997   -1.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -3.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9884   -5.5431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29  8  1  0  0  0  0
 30  6  1  0  0  0  0
 30  9  1  0  0  0  0
 31 22  1  0  0  0  0
 31 24  2  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33 18  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 23  1  0  0  0  0
 38 17  1  0  0  0  0
 39 25  1  0  0  0  0
 40 23  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 33  1  0  0  0  0
 45 34  1  0  0  0  0
 46 36  1  0  0  0  0
 47 35  1  0  0  0  0
 48 37  1  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 52 19  1  0  0  0  0
 53 20  1  0  0  0  0
 54 33  1  0  0  0  0
 55 38  2  0  0  0  0
 56 24  1  0  0  0  0
 56 27  2  0  0  0  0
 57 25  1  4  0  0  0
 57 45  2  0  0  0  0
 58 27  1  0  0  0  0
 58 31  1  0  0  0  0
 59 32  1  4  0  0  0
 59 46  2  0  0  0  0
 60 37  1  4  0  0  0
 60 39  2  0  0  0  0
 61 34  1  4  0  0  0
 61 44  2  0  0  0  0
 62 35  1  4  0  0  0
 62 48  2  0  0  0  0
 63 36  1  4  0  0  0
 63 50  2  0  0  0  0
 64 41  1  4  0  0  0
 64 51  2  0  0  0  0
 65 43  1  4  0  0  0
 65 47  2  0  0  0  0
 66 42  1  4  0  0  0
 66 49  2  0  0  0  0
 67 26  2  0  0  0  0
 68 38  1  0  0  0  0
 69 39  1  0  0  0  0
 70 40  2  0  0  0  0
 71 40  1  0  0  0  0
 72 44  1  0  0  0  0
 73 45  1  0  0  0  0
 74 46  1  0  0  0  0
 75 47  1  0  0  0  0
 76 48  1  0  0  0  0
 77 49  1  0  0  0  0
 78 50  1  0  0  0  0
 79 51  1  0  0  0  0
 80  7  1  0  0  0  0
 80 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013429

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(N)CCSC)C(O)=NC(C(C)C)C(O)=NC(C(C)CC)C(O)=NC(CCC(O)=N)C(O)=NC(CC1=CN=CN1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H89N15O13S/c1-8-29(5)42(50(78)63-36(16-17-38(55)68)46(74)59-32(26-67)22-31-24-56-27-58-31)66-49(77)41(28(3)4)64-51(79)43(30(6)9-2)65-47(75)35(15-11-13-20-53)62-48(76)37(23-40(70)71)60-39(69)25-57-45(73)34(14-10-12-19-52)61-44(72)33(54)18-21-80-7/h24,26-30,32-37,41-43H,8-23,25,52-54H2,1-7H3,(H2,55,68)(H,56,58)(H,57,73)(H,59,74)(H,60,69)(H,61,72)(H,62,76)(H,63,78)(H,64,79)(H,65,75)(H,66,77)(H,70,71)

> <INCHI_KEY>
RMHSCAZOUHDWNT-UHFFFAOYSA-N

> <FORMULA>
C51H89N15O13S

> <MOLECULAR_WEIGHT>
1152.43

> <EXACT_MASS>
1151.64849916

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
122.85125930816116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-amino-1-{[1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-{[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)propanoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
3.4277792540000025

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.201771551295428

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.801647299170521

> <JCHEM_POLAR_SURFACE_AREA>
498.5000000000003

> <JCHEM_REFRACTIVITY>
310.4980999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-amino-1-{[1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-{[1-(3H-imidazol-4-yl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       6.427   0.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.094 -11.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.761  -1.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.095  -4.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.426   1.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.761  -8.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.245 -11.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.094   1.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.427 -10.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.243  -8.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.575  -8.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.243  -6.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.909  -8.037   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.910  -8.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.241  -8.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.241  -3.417   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.575  -4.187   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.244 -10.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.577  -5.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.242  -8.807   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.578 -11.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.242   0.433   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.092 -13.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.983   0.576   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.242 -13.427   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.909   2.743   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.243   3.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.761  -3.417   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.760   0.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.427  -8.807   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.576   1.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.909   1.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.911 -11.117   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.910 -10.347   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.092  -8.807   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.241  -1.877   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.241 -12.657   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.575  -5.727   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.909 -12.657   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.426 -12.657   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.427  -4.187   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.760  -1.107   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.094  -8.037   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.577 -10.347   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.576 -11.117   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.575  -1.107   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.426  -8.037   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.241 -11.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.094  -3.417   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.426  -1.877   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.094  -6.497   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -9.577  -4.187   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -5.576  -8.037   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -10.911 -12.657   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -2.909  -6.497   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -8.013   1.721   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -5.576 -12.657   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      -5.737   2.734   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -1.575   0.433   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -1.575 -13.427   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -8.243 -11.117   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       1.092 -10.347   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       1.092  -1.107   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       6.427  -5.727   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       3.760  -8.807   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       5.094  -1.877   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0      -1.575   3.513   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.241  -6.497   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.909 -11.117   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.426 -11.117   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.760 -13.427   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -9.577  -8.807   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.242 -10.347   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -2.909  -1.877   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.426  -6.497   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.575 -10.347   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.760  -4.187   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       2.426  -3.417   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       3.760  -5.727   0.000  0.00  0.00           O+0
HETATM   80  S   UNK     0     -14.912 -10.347   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   80                                                            
CONECT    8    1   29                                                       
CONECT    9    2   30                                                       
CONECT   10   12   14                                                       
CONECT   11   13   15                                                       
CONECT   12   10   19                                                       
CONECT   13   11   20                                                       
CONECT   14   10   34                                                       
CONECT   15   11   35                                                       
CONECT   16   17   36                                                       
CONECT   17   16   38                                                       
CONECT   18   21   33                                                       
CONECT   19   12   52                                                       
CONECT   20   13   53                                                       
CONECT   21   18   80                                                       
CONECT   22   31   32                                                       
CONECT   23   37   40                                                       
CONECT   24   31   56                                                       
CONECT   25   39   57                                                       
CONECT   26   32   67                                                       
CONECT   27   56   58                                                       
CONECT   28    3    4   41                                                  
CONECT   29    5    8   42                                                  
CONECT   30    6    9   43                                                  
CONECT   31   22   24   58                                                  
CONECT   32   22   26   59                                                  
CONECT   33   18   44   54                                                  
CONECT   34   14   45   61                                                  
CONECT   35   15   47   62                                                  
CONECT   36   16   46   63                                                  
CONECT   37   23   48   60                                                  
CONECT   38   17   55   68                                                  
CONECT   39   25   60   69                                                  
CONECT   40   23   70   71                                                  
CONECT   41   28   49   64                                                  
CONECT   42   29   50   66                                                  
CONECT   43   30   51   65                                                  
CONECT   44   33   61   72                                                  
CONECT   45   34   57   73                                                  
CONECT   46   36   59   74                                                  
CONECT   47   35   65   75                                                  
CONECT   48   37   62   76                                                  
CONECT   49   41   66   77                                                  
CONECT   50   42   63   78                                                  
CONECT   51   43   64   79                                                  
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   33                                                            
CONECT   55   38                                                            
CONECT   56   24   27                                                       
CONECT   57   25   45                                                       
CONECT   58   27   31                                                       
CONECT   59   32   46                                                       
CONECT   60   37   39                                                       
CONECT   61   34   44                                                       
CONECT   62   35   48                                                       
CONECT   63   36   50                                                       
CONECT   64   41   51                                                       
CONECT   65   43   47                                                       
CONECT   66   42   49                                                       
CONECT   67   26                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   40                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   48                                                            
CONECT   77   49                                                            
CONECT   78   50                                                            
CONECT   79   51                                                            
CONECT   80    7   21                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  160    0
END

Synonyms

Not Available

Molecular Formula

C₅₁H₈₉N₁₅O₁₃S

Average Mass

1152.43

Monoisotopic Mass

1151.64849916

IUPAC Name

3-[(5-amino-1-{[1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-{[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)propanoic acid

Traditional Name

3-[(5-amino-1-{[1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-{[1-(3H-imidazol-4-yl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-3-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(N)CCSC)C(O)=NC(C(C)C)C(O)=NC(C(C)CC)C(O)=NC(CCC(O)=N)C(O)=NC(CC1=CN=CN1)C=O

InChI Identifier

InChI=1S/C51H89N15O13S/c1-8-29(5)42(50(78)63-36(16-17-38(55)68)46(74)59-32(26-67)22-31-24-56-27-58-31)66-49(77)41(28(3)4)64-51(79)43(30(6)9-2)65-47(75)35(15-11-13-20-53)62-48(76)37(23-40(70)71)60-39(69)25-57-45(73)34(14-10-12-19-52)61-44(72)33(54)18-21-80-7/h24,26-30,32-37,41-43H,8-23,25,52-54H2,1-7H3,(H2,55,68)(H,56,58)(H,57,73)(H,59,74)(H,60,69)(H,61,72)(H,62,76)(H,63,78)(H,64,79)(H,65,75)(H,66,77)(H,70,71)

InChI Key

RMHSCAZOUHDWNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
Isoleucine or derivatives
Aspartic acid or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
N-acyl-amine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Monocarboxylic acid or derivatives
Thioether
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Carbonyl group
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Primary amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	0.53	ALOGPS
logP	3.43	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	498.5 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	310.5 m³·mol⁻¹	ChemAxon
Polarizability	122.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586731

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Azotobacter vinlandii ferritin (MMDBc0013429)

MOL for #<Metabolite:0x00007fdb413f2630>

3D MOL for #<Metabolite:0x00007fdb413f2630>

3D SDF for #<Metabolite:0x00007fdb413f2630>

3D-SDF for #<Metabolite:0x00007fdb413f2630>

PDB for #<Metabolite:0x00007fdb413f2630>

3D PDB for #<Metabolite:0x00007fdb413f2630>

SMILES for #<Metabolite:0x00007fdb413f2630>

INCHI for #<Metabolite:0x00007fdb413f2630>

Structure for #<Metabolite:0x00007fdb413f2630>

3D Structure for #<Metabolite:0x00007fdb413f2630>