MiMeDB: Showing metabocard for Pseudomonas a ferritin (MMDBc0006027)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:24:22 UTC

Update Date

2025-10-07 16:05:06 UTC

Metabolite ID

MMDBc0006027

Metabolite Identification

Common Name

Pseudomonas a ferritin

Description

Pseudomonas a ferritin is a protein belonging to the chemical class of ferritins. There is limited literature available on this metabolite, indicating a need for further research to better understand its biological functions and significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101242D          

 81 81  0  0  0  0            999 V2000
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    5.0910    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152101242D          

 81 81  0  0  0  0            999 V2000
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  6  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  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 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 23  1  0  0  0  0
 32 27  1  0  0  0  0
 33 18  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 24  1  0  0  0  0
 39 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 24  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 37  1  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 38  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 21  1  0  0  0  0
 55 33  1  0  0  0  0
 56 39  2  0  0  0  0
 57 25  1  0  0  0  0
 57 28  2  0  0  0  0
 58 26  1  4  0  0  0
 58 45  2  0  0  0  0
 59 28  1  0  0  0  0
 59 31  1  0  0  0  0
 60 32  1  4  0  0  0
 60 46  2  0  0  0  0
 61 38  1  4  0  0  0
 61 40  2  0  0  0  0
 62 34  1  4  0  0  0
 62 44  2  0  0  0  0
 63 36  1  4  0  0  0
 63 47  2  0  0  0  0
 64 35  1  4  0  0  0
 64 49  2  0  0  0  0
 65 37  1  4  0  0  0
 65 51  2  0  0  0  0
 66 42  1  4  0  0  0
 66 48  2  0  0  0  0
 67 43  1  4  0  0  0
 67 50  2  0  0  0  0
 68 27  2  0  0  0  0
 69 39  1  0  0  0  0
 70 40  1  0  0  0  0
 71 41  2  0  0  0  0
 72 41  1  0  0  0  0
 73 44  1  0  0  0  0
 74 45  1  0  0  0  0
 75 46  1  0  0  0  0
 76 47  1  0  0  0  0
 77 48  1  0  0  0  0
 78 49  1  0  0  0  0
 79 50  1  0  0  0  0
 80 51  1  0  0  0  0
 81  5  1  0  0  0  0
 81 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006027

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H90N16O13S/c1-6-30(4)43(51(80)65-37(16-17-39(56)69)46(75)60-32(27-68)23-31-25-57-28-59-31)67-50(79)42(29(2)3)66-48(77)36(15-9-12-21-54)63-47(76)35(14-8-11-20-53)64-49(78)38(24-41(71)72)61-40(70)26-58-45(74)34(13-7-10-19-52)62-44(73)33(55)18-22-81-5/h25,27-30,32-38,42-43H,6-24,26,52-55H2,1-5H3,(H2,56,69)(H,57,59)(H,58,74)(H,60,75)(H,61,70)(H,62,73)(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)(H,71,72)

> <INCHI_KEY>
WHCYZGLGDNCDKO-UHFFFAOYSA-N

> <FORMULA>
C51H90N16O13S

> <MOLECULAR_WEIGHT>
1167.44

> <EXACT_MASS>
1166.659398196

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
124.5048202382866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-amino-1-{[5-amino-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)pentyl]-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>
0.03

> <JCHEM_LOGP>
1.9638146793333338

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.1917393705128476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897186417278865

> <JCHEM_POLAR_SURFACE_AREA>
524.5200000000002

> <JCHEM_REFRACTIVITY>
314.2136999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-amino-1-{[5-amino-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)pentyl]-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      10.837   6.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.503   3.864   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.170   1.554   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.503  10.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.167 -16.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.837   7.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.834  -8.456   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.168  -3.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.168   3.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.167  -7.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.166  -3.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.166   3.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.500  -7.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.168  -1.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.501   3.864   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.502  12.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.836  13.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.834 -13.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.501  -8.456   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.166  -5.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.500   3.094   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.834 -14.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.501   8.484   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.502  -3.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.007   6.182   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.835  -7.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.168  10.794   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.270   7.196   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.170   3.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.503   8.484   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.168   7.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.501  10.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.500 -12.306   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.166  -8.456   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.501  -0.756   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.835   3.094   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.502  10.794   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.169  -3.836   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.836  14.644   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.835  -6.146   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.502  -1.526   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.836   3.864   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.170   7.714   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.500 -10.766   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.168  -7.686   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.169  10.024   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.501   0.784   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.169   3.864   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.835  -3.066   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.836   5.404   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.836   8.484   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -7.835  -7.686   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -2.500  -6.146   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -3.834   3.864   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -1.166 -13.076   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       5.502  15.414   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -1.500   5.862   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       1.501  -8.456   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -1.239   8.340   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       2.835  10.794   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       4.169  -5.376   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -1.166  -9.996   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       2.835   1.554   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       2.835  -1.526   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       6.836  10.024   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       5.502   3.094   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       8.170   6.174   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0       0.168  12.334   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.170  15.414   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       1.501  -5.376   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.169  -0.756   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       6.836  -0.756   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -3.834  -9.996   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.168  -6.146   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.169   8.484   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.168   1.554   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       4.169   5.404   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.501  -3.836   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       5.502   6.174   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       5.502   7.714   0.000  0.00  0.00           O+0
HETATM   81  S   UNK     0      -5.167 -15.386   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   81                                                            
CONECT    6    1   30                                                       
CONECT    7   10   13                                                       
CONECT    8   11   14                                                       
CONECT    9   12   15                                                       
CONECT   10    7   19                                                       
CONECT   11    8   20                                                       
CONECT   12    9   21                                                       
CONECT   13    7   34                                                       
CONECT   14    8   35                                                       
CONECT   15    9   36                                                       
CONECT   16   17   37                                                       
CONECT   17   16   39                                                       
CONECT   18   22   33                                                       
CONECT   19   10   52                                                       
CONECT   20   11   53                                                       
CONECT   21   12   54                                                       
CONECT   22   18   81                                                       
CONECT   23   31   32                                                       
CONECT   24   38   41                                                       
CONECT   25   31   57                                                       
CONECT   26   40   58                                                       
CONECT   27   32   68                                                       
CONECT   28   57   59                                                       
CONECT   29    2    3   42                                                  
CONECT   30    4    6   43                                                  
CONECT   31   23   25   59                                                  
CONECT   32   23   27   60                                                  
CONECT   33   18   44   55                                                  
CONECT   34   13   45   62                                                  
CONECT   35   14   47   64                                                  
CONECT   36   15   48   63                                                  
CONECT   37   16   46   65                                                  
CONECT   38   24   49   61                                                  
CONECT   39   17   56   69                                                  
CONECT   40   26   61   70                                                  
CONECT   41   24   71   72                                                  
CONECT   42   29   50   66                                                  
CONECT   43   30   51   67                                                  
CONECT   44   33   62   73                                                  
CONECT   45   34   58   74                                                  
CONECT   46   37   60   75                                                  
CONECT   47   35   63   76                                                  
CONECT   48   36   66   77                                                  
CONECT   49   38   64   78                                                  
CONECT   50   42   67   79                                                  
CONECT   51   43   65   80                                                  
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   33                                                            
CONECT   56   39                                                            
CONECT   57   25   28                                                       
CONECT   58   26   45                                                       
CONECT   59   28   31                                                       
CONECT   60   32   46                                                       
CONECT   61   38   40                                                       
CONECT   62   34   44                                                       
CONECT   63   36   47                                                       
CONECT   64   35   49                                                       
CONECT   65   37   51                                                       
CONECT   66   42   48                                                       
CONECT   67   43   50                                                       
CONECT   68   27                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   41                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   49                                                            
CONECT   79   50                                                            
CONECT   80   51                                                            
CONECT   81    5   22                                                       
MASTER        0    0    0    0    0    0    0    0   81    0  162    0
END

Synonyms

Not Available

Molecular Formula

C₅₁H₉₀N₁₆O₁₃S

Average Mass

1167.44

Monoisotopic Mass

1166.659398196

IUPAC Name

3-[(5-amino-1-{[5-amino-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)pentyl]-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-{[5-amino-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)pentyl]-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(N=C(O)C(CCCCN)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(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(CC1=CN=CN1)C=O

InChI Identifier

InChI=1S/C51H90N16O13S/c1-6-30(4)43(51(80)65-37(16-17-39(56)69)46(75)60-32(27-68)23-31-25-57-28-59-31)67-50(79)42(29(2)3)66-48(77)36(15-9-12-21-54)63-47(76)35(14-8-11-20-53)64-49(78)38(24-41(71)72)61-40(70)26-58-45(74)34(13-7-10-19-52)62-44(73)33(55)18-22-81-5/h25,27-30,32-38,42-43H,6-24,26,52-55H2,1-5H3,(H2,56,69)(H,57,59)(H,58,74)(H,60,75)(H,61,70)(H,62,73)(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)(H,71,72)

InChI Key

WHCYZGLGDNCDKO-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	0.055 g/L	ALOGPS
logP	0.03	ALOGPS
logP	1.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	524.52 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	314.21 m³·mol⁻¹	ChemAxon
Polarizability	124.5 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	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	876.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	853.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	320.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	452.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	503.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	193.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	648.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1644.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	208.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	189.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1245.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	213.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	127.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	440.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	653.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	129.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	437.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	903.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	944.0

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

78444555

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584600

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Pseudomonas a ferritin (MMDBc0006027)

MOL for #<Metabolite:0x00007f9ac9139be0>

3D MOL for #<Metabolite:0x00007f9ac9139be0>

3D SDF for #<Metabolite:0x00007f9ac9139be0>

3D-SDF for #<Metabolite:0x00007f9ac9139be0>

PDB for #<Metabolite:0x00007f9ac9139be0>

3D PDB for #<Metabolite:0x00007f9ac9139be0>

SMILES for #<Metabolite:0x00007f9ac9139be0>

INCHI for #<Metabolite:0x00007f9ac9139be0>

Structure for #<Metabolite:0x00007f9ac9139be0>

3D Structure for #<Metabolite:0x00007f9ac9139be0>