MiMeDB: Showing metabocard for Microcin C51 (MMDBc0001162)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:45:15 UTC

Update Date

2022-08-31 06:17:41 UTC

Metabolite ID

MMDBc0001162

Metabolite Identification

Common Name

Microcin C51

Description

Microcin C51, also known as microcin b or MCCE492, 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. Microcin C51 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142120452D          

 91 93  0  0  1  0            999 V2000
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M  END


  Mrv1652305142120452D          

 91 93  0  0  1  0            999 V2000
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 40 91  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001162

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(ON)C([H])(N=C(O)C([H])(CCCNC(N)=N)N=C(O)C([H])(CCSC)N=CO)C(O)=NCC(O)=NC([H])(CC(O)=N)C(O)=NC([H])(C)C(O)=NC([H])(CC(O)=NCCCOP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=NC=NC=C23)C([H])(O)C1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68N17O19PS/c1-20(35(66)57-25(41(71)72)13-29(62)48-9-5-10-75-79(73,74)76-16-27-32(64)33(65)40(77-27)59-18-52-34-26(59)14-47-17-51-34)54-38(69)24(12-28(43)61)55-30(63)15-50-39(70)31(21(2)78-46)58-37(68)23(6-4-8-49-42(44)45)56-36(67)22(53-19-60)7-11-80-3/h14,17-25,27,31-33,40,64-65H,4-13,15-16,46H2,1-3H3,(H2,43,61)(H,48,62)(H,50,70)(H,53,60)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,68)(H,71,72)(H,73,74)(H4,44,45,49)/t20?,21-,22?,23?,24?,25?,27-,31?,32?,33?,40-/m1/s1

> <INCHI_KEY>
FADUSUVPDLFLTR-ILMTYNHGSA-N

> <FORMULA>
C42H68N17O19PS

> <MOLECULAR_WEIGHT>
1178.14

> <EXACT_MASS>
1177.43357121

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
114.55022711168574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-{[(3R)-3-(aminooxy)-2-{[5-carbamimidamido-1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-4-(methylsulfanyl)butylidene}amino)pentylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxypropylidene]amino}-3-({3-[({[(2R,5R)-3,4-dihydroxy-5-(7H-purin-7-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]propyl}-C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-3.117003343329284

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.719196537774281

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.845498893774629

> <JCHEM_PKA_STRONGEST_BASIC>
11.875208369921701

> <JCHEM_POLAR_SURFACE_AREA>
588.3000000000004

> <JCHEM_REFRACTIVITY>
299.06339999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-{[(3R)-3-(aminooxy)-2-{[5-carbamimidamido-1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-4-(methylsulfanyl)butylidene}amino)pentylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxypropylidene]amino}-3-{[3-({[(2R,5R)-3,4-dihydroxy-5-(purin-7-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)propyl]-C-hydroxycarbonimidoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0     -35.776 -21.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.107 -21.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.107 -35.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.438 -27.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -39.777 -31.658   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.772 -26.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.773 -31.658   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.104 -26.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -38.443 -30.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -41.111 -30.888   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.773 -33.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -30.441 -20.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -37.110 -27.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -52.042 -32.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -27.774 -24.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -46.445 -30.888   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -54.579 -33.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -52.778 -28.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.772 -30.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -34.442 -22.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.773 -22.418   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.439 -30.888   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.106 -27.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -30.441 -21.648   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -35.776 -26.268   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -52.518 -31.095   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -47.779 -30.118   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -31.775 -19.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -37.110 -28.578   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -29.108 -23.958   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.773 -23.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -47.940 -28.587   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -49.446 -28.267   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -54.024 -30.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -34.442 -23.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.439 -29.348   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -22.439 -26.268   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -31.775 -22.418   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.107 -24.728   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -50.216 -29.600   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -34.442 -27.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.437 -26.268   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -33.109 -20.108   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0     -14.437 -24.728   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0     -13.103 -27.038   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -21.106 -22.418   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -53.073 -33.704   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -38.443 -29.348   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -15.771 -27.038   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -26.440 -23.958   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -55.055 -31.919   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -54.185 -29.243   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -21.106 -31.658   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -33.109 -21.648   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -29.108 -22.418   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -21.106 -28.578   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0     -35.776 -24.728   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -22.439 -24.728   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -51.748 -29.761   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0     -18.438 -31.658   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -31.775 -17.798   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -35.776 -29.348   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -30.441 -24.728   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -46.796 -27.556   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -50.073 -26.860   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -33.109 -24.728   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -23.773 -28.578   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -23.773 -27.038   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -31.775 -23.958   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -25.107 -26.268   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -33.109 -26.268   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -34.442 -28.578   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -43.008 -29.555   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -44.548 -32.222   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -42.444 -31.658   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -45.112 -30.118   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -49.186 -30.745   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -22.439 -21.648   0.000  0.00  0.00           O+0
HETATM   79  P   UNK     0     -43.778 -30.888   0.000  0.00  0.00           P+0
HETATM   80  S   UNK     0     -25.107 -33.968   0.000  0.00  0.00           S+0
HETATM   81  H   UNK     0     -35.776 -23.188   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -25.107 -23.188   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -23.773 -30.118   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -21.106 -25.498   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -31.775 -20.878   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -35.776 -27.808   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -46.488 -29.280   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -22.439 -23.188   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -48.339 -27.099   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -50.984 -28.186   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -50.768 -31.038   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   80                                                            
CONECT    4    6    8                                                       
CONECT    5    9   10                                                       
CONECT    6    4   23                                                       
CONECT    7   11   22                                                       
CONECT    8    4   49                                                       
CONECT    9    5   48                                                       
CONECT   10    5   75                                                       
CONECT   11    7   80                                                       
CONECT   12   24   28                                                       
CONECT   13   25   29                                                       
CONECT   14   26   47                                                       
CONECT   15   30   50                                                       
CONECT   16   27   76                                                       
CONECT   17   47   51                                                       
CONECT   18   52   59                                                       
CONECT   19   53   60                                                       
CONECT   20    1   35   54   81                                             
CONECT   21    2   31   78   82                                             
CONECT   22    7   36   53   83                                             
CONECT   23    6   37   56   84                                             
CONECT   24   12   38   55   85                                             
CONECT   25   13   41   57   86                                             
CONECT   26   14   34   59                                                  
CONECT   27   16   32   77   87                                             
CONECT   28   12   43   61                                                  
CONECT   29   13   48   62                                                  
CONECT   30   15   55   63                                                  
CONECT   31   21   39   58   88                                             
CONECT   32   27   33   64   89                                             
CONECT   33   32   40   65   90                                             
CONECT   34   26   51   52                                                  
CONECT   35   20   57   66                                                  
CONECT   36   22   56   67                                                  
CONECT   37   23   58   68                                                  
CONECT   38   24   54   69                                                  
CONECT   39   31   50   70                                                  
CONECT   40   33   59   77   91                                             
CONECT   41   25   71   72                                                  
CONECT   42   44   45   49                                                  
CONECT   43   28                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   78                                                            
CONECT   47   14   17                                                       
CONECT   48    9   29                                                       
CONECT   49    8   42                                                       
CONECT   50   15   39                                                       
CONECT   51   17   34                                                       
CONECT   52   18   34                                                       
CONECT   53   19   22                                                       
CONECT   54   20   38                                                       
CONECT   55   24   30                                                       
CONECT   56   23   36                                                       
CONECT   57   25   35                                                       
CONECT   58   31   37                                                       
CONECT   59   18   26   40                                                  
CONECT   60   19                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   41                                                            
CONECT   72   41                                                            
CONECT   73   79                                                            
CONECT   74   79                                                            
CONECT   75   10   79                                                       
CONECT   76   16   79                                                       
CONECT   77   27   40                                                       
CONECT   78   21   46                                                       
CONECT   79   73   74   75   76                                             
CONECT   80    3   11                                                       
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   40                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

Synonyms

Value	Source
Microcin b	MeSH
Microcin b17	MeSH
MceB protein, klebsiella pneumoniae	MeSH
Microcin 509a	MeSH
Microcin S	MeSH
Microcin e 492	MeSH
MccE492	MeSH
Microcin 15m	MeSH
Microcin	MeSH
Microcin 509N	MeSH
McbA protein, e coli	MeSH
MCCJ25	MeSH
YbiM protein, e coli	MeSH
Microcin L	MeSH
Bacteriocin microcin b17 protein, e coli	MeSH
Microcin e492 immunity protein, klebsiella pneumoniae	MeSH
Microcin 140	MeSH
Microcin J25	MeSH
Microcin 7	MeSH
MCCB17 Protein, e coli	MeSH
Microcin 17	MeSH
Microcin C, e coli	MeSH
Microcin C7	MeSH
MCC25 Protein	MeSH
Microcin 25	MeSH

Molecular Formula

C₄₂H₆₈N₁₇O₁₉PS

Average Mass

1178.14

Monoisotopic Mass

1177.43357121

IUPAC Name

2-{[2-({2-[(2-{[(3R)-3-(aminooxy)-2-{[5-carbamimidamido-1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-4-(methylsulfanyl)butylidene}amino)pentylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxypropylidene]amino}-3-({3-[({[(2R,5R)-3,4-dihydroxy-5-(7H-purin-7-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]propyl}-C-hydroxycarbonimidoyl)propanoic acid

Traditional Name

2-{[2-({2-[(2-{[(3R)-3-(aminooxy)-2-{[5-carbamimidamido-1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-4-(methylsulfanyl)butylidene}amino)pentylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxypropylidene]amino}-3-{[3-({[(2R,5R)-3,4-dihydroxy-5-(purin-7-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)propyl]-C-hydroxycarbonimidoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(ON)C([H])(N=C(O)C([H])(CCCNC(N)=N)N=C(O)C([H])(CCSC)N=CO)C(O)=NCC(O)=NC([H])(CC(O)=N)C(O)=NC([H])(C)C(O)=NC([H])(CC(O)=NCCCOP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=NC=NC=C23)C([H])(O)C1([H])O)C(O)=O

InChI Identifier

InChI=1S/C42H68N17O19PS/c1-20(35(66)57-25(41(71)72)13-29(62)48-9-5-10-75-79(73,74)76-16-27-32(64)33(65)40(77-27)59-18-52-34-26(59)14-47-17-51-34)54-38(69)24(12-28(43)61)55-30(63)15-50-39(70)31(21(2)78-46)58-37(68)23(6-4-8-49-42(44)45)56-36(67)22(53-19-60)7-11-80-3/h14,17-25,27,31-33,40,64-65H,4-13,15-16,46H2,1-3H3,(H2,43,61)(H,48,62)(H,50,70)(H,53,60)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,68)(H,71,72)(H,73,74)(H4,44,45,49)/t20?,21-,22?,23?,24?,25?,27-,31?,32?,33?,40-/m1/s1

InChI Key

FADUSUVPDLFLTR-ILMTYNHGSA-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
Purine ribonucleoside monophosphate
Arginine or derivatives
Pentose-5-phosphate
Pentose phosphate
Asparagine or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-formyl-alpha amino acid or derivatives
N-formyl-alpha-amino acid
Glycosyl compound
Alanine or derivatives
N-glycosyl compound
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Monosaccharide phosphate
Imidazopyrimidine
Purine
Dialkyl phosphate
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Primary carboxylic acid amide
Guanidine
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Dialkylthioether
Thioether
Carboxylic acid
Sulfenyl compound
Monocarboxylic acid or derivatives
Carboximidamide
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Imine
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-3.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	11.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	588.3 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	299.06 m³·mol⁻¹	ChemAxon
Polarizability	114.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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 feces; Human feces; pleural fluid plaque; bal; Human stool	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

78445644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583179

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 Microcin C51 (MMDBc0001162)

MOL for #<Metabolite:0x00007fecd10e1f58>

3D MOL for #<Metabolite:0x00007fecd10e1f58>

3D SDF for #<Metabolite:0x00007fecd10e1f58>

3D-SDF for #<Metabolite:0x00007fecd10e1f58>

PDB for #<Metabolite:0x00007fecd10e1f58>

3D PDB for #<Metabolite:0x00007fecd10e1f58>

SMILES for #<Metabolite:0x00007fecd10e1f58>

INCHI for #<Metabolite:0x00007fecd10e1f58>

Structure for #<Metabolite:0x00007fecd10e1f58>

3D Structure for #<Metabolite:0x00007fecd10e1f58>