MiMeDB: Showing metabocard for Gassericin B3 (MMDBc0011873)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:34:47 UTC

Update Date

2022-08-31 06:33:40 UTC

MiMeDB ID

MMDBc0011873

Metabolite Identification

Common Name

Gassericin B3

Description

Gassericin B3 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Gassericin B3.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105342D          

 68 69  0  0  0  0            999 V2000
    1.0530  -11.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385  -10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266  -10.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109  -11.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -7.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -5.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -4.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700  -13.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4832  -13.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530  -10.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266  -11.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109  -10.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687   -9.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543  -10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7674  -10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4845  -11.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253  -10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411  -12.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9551   -5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1990  -12.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7674   -8.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398  -10.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556  -11.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6253   -9.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7687  -13.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  2  0  0  0  0
 23  8  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
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 45 18  2  0  0  0  0
 46 18  1  0  0  0  0
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 47 20  1  4  0  0  0
 47 37  2  0  0  0  0
 48 21  1  4  0  0  0
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 50 23  1  4  0  0  0
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 51 24  1  4  0  0  0
 51 33  2  0  0  0  0
 52 26  1  4  0  0  0
 52 34  2  0  0  0  0
 53 27  1  4  0  0  0
 53 36  2  0  0  0  0
 54 31  1  4  0  0  0
 54 35  2  0  0  0  0
 55 11  1  0  0  0  0
 55 28  1  0  0  0  0
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 56 16  1  0  0  0  0
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 59 32  1  0  0  0  0
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 64 37  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 40  2  0  0  0  0
 68 17  1  0  0  0  0
M  END


  Mrv1652305152105342D          

 68 69  0  0  0  0            999 V2000
    1.0530  -11.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385  -10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266  -10.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4845  -11.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62 35  1  0  0  0  0
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 66 39  1  0  0  0  0
 67 40  2  0  0  0  0
 68 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011873

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(CC(O)=N)N=C(O)CN)C(O)=NC(C)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(C)C(O)=NC(CO)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C40H67N15O12S/c1-19(2)31(54-35(62)23(8-5-6-10-41)50-38(65)28-9-7-11-55(28)40(67)25(13-29(43)57)49-30(58)14-42)39(66)48-21(4)33(60)51-24(12-22-15-45-18-46-22)36(63)53-27(17-68)37(64)47-20(3)34(61)52-26(16-56)32(44)59/h15,18-21,23-28,31,56,68H,5-14,16-17,41-42H2,1-4H3,(H2,43,57)(H2,44,59)(H,45,46)(H,47,64)(H,48,66)(H,49,58)(H,50,65)(H,51,60)(H,52,61)(H,53,63)(H,54,62)

> <INCHI_KEY>
XUDWNNLGKHGWCV-UHFFFAOYSA-N

> <FORMULA>
C40H67N15O12S

> <MOLECULAR_WEIGHT>
982.13

> <EXACT_MASS>
981.481433831

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
97.74451095538224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-N-{1-[(1-{[1-({1-[(1-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.776744284666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.1854217995301464

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.754696025963638

> <JCHEM_POLAR_SURFACE_AREA>
470.14000000000027

> <JCHEM_REFRACTIVITY>
268.23520000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-N-{1-[(1-{[1-({1-[(1-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-(3H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidic 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       1.966 -21.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.632 -19.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.970 -20.430   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.300 -21.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.702 -15.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.035 -15.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.070 -12.212   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.632 -15.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.040 -13.356   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.369 -15.810   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.300 -10.878   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.301 -18.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.434  -8.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.001  -5.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.796 -15.819   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.971 -24.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.969 -24.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.072 -16.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.966 -20.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.970 -21.970   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.300 -20.430   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.635 -17.350   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.966 -15.810   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.301 -19.660   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.970  -8.662   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.971 -22.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.969 -22.740   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.633 -12.730   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.579  -9.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.145  -6.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.299 -19.660   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.304 -21.970   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.634 -19.660   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.303 -22.740   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.966 -17.350   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.635 -20.430   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.302 -21.970   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.299 -13.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.633 -20.430   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.649 -10.168   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.703 -15.040   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       0.536  -5.570   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.205 -10.623   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      24.638 -22.740   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      14.302 -15.498   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      14.042 -17.976   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      16.636 -22.740   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       5.967 -19.660   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       2.825  -7.631   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       3.299 -15.040   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       9.968 -20.430   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      20.637 -21.970   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      12.635 -21.970   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       3.299 -18.120   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       4.794 -11.199   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      23.304 -25.050   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.043  -8.740   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.610  -5.649   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      23.304 -20.430   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.634 -18.120   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.303 -24.280   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.632 -18.120   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.969 -19.660   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.302 -20.430   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.966 -12.730   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.633 -21.970   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.185 -10.644   0.000  0.00  0.00           O+0
HETATM   68  S   UNK     0      12.635 -25.050   0.000  0.00  0.00           S+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    5   23                                                       
CONECT    9    7   28                                                       
CONECT   10    6   41                                                       
CONECT   11    7   55                                                       
CONECT   12   22   24                                                       
CONECT   13   25   29                                                       
CONECT   14   30   42                                                       
CONECT   15   22   45                                                       
CONECT   16   26   56                                                       
CONECT   17   27   68                                                       
CONECT   18   45   46                                                       
CONECT   19    1    2   31                                                  
CONECT   20    3   34   47                                                  
CONECT   21    4   33   48                                                  
CONECT   22   12   15   46                                                  
CONECT   23    8   35   50                                                  
CONECT   24   12   36   51                                                  
CONECT   25   13   40   49                                                  
CONECT   26   16   32   52                                                  
CONECT   27   17   37   53                                                  
CONECT   28    9   38   55                                                  
CONECT   29   13   43   57                                                  
CONECT   30   14   49   58                                                  
CONECT   31   19   39   54                                                  
CONECT   32   26   44   59                                                  
CONECT   33   21   51   60                                                  
CONECT   34   20   52   61                                                  
CONECT   35   23   54   62                                                  
CONECT   36   24   53   63                                                  
CONECT   37   27   47   64                                                  
CONECT   38   28   50   65                                                  
CONECT   39   31   48   66                                                  
CONECT   40   25   55   67                                                  
CONECT   41   10                                                            
CONECT   42   14                                                            
CONECT   43   29                                                            
CONECT   44   32                                                            
CONECT   45   15   18                                                       
CONECT   46   18   22                                                       
CONECT   47   20   37                                                       
CONECT   48   21   39                                                       
CONECT   49   25   30                                                       
CONECT   50   23   38                                                       
CONECT   51   24   33                                                       
CONECT   52   26   34                                                       
CONECT   53   27   36                                                       
CONECT   54   31   35                                                       
CONECT   55   11   28   40                                                  
CONECT   56   16                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   17                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

Synonyms

Not Available

Chemical Formula

C₄₀H₆₇N₁₅O₁₂S

Average Molecular Weight

982.13

Monoisotopic Molecular Weight

981.481433831

IUPAC Name

6-amino-2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-N-{1-[(1-{[1-({1-[(1-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidic acid

Traditional Name

6-amino-2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-N-{1-[(1-{[1-({1-[(1-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-(3H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(CC(O)=N)N=C(O)CN)C(O)=NC(C)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(C)C(O)=NC(CO)C(O)=N

InChI Identifier

InChI=1S/C40H67N15O12S/c1-19(2)31(54-35(62)23(8-5-6-10-41)50-38(65)28-9-7-11-55(28)40(67)25(13-29(43)57)49-30(58)14-42)39(66)48-21(4)33(60)51-24(12-22-15-45-18-46-22)36(63)53-27(17-68)37(64)47-20(3)34(61)52-26(16-56)32(44)59/h15,18-21,23-28,31,56,68H,5-14,16-17,41-42H2,1-4H3,(H2,43,57)(H2,44,59)(H,45,46)(H,47,64)(H,48,66)(H,49,58)(H,50,65)(H,51,60)(H,52,61)(H,53,63)(H,54,62)

InChI Key

XUDWNNLGKHGWCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Serine or derivatives
Cysteine or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acyl-amine
Fatty amide
Fatty acyl
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Azole
Imidazole
Secondary carboxylic acid amide
Amino acid or derivatives
Primary carboxylic acid amide
Carboxamide group
Alkylthiol
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary aliphatic amine
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen 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	0.15 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-0.78	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	470.14 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	268.24 m³·mol⁻¹	ChemAxon
Polarizability	97.74 Å³	ChemAxon
Number of Rings	2	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)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

78444201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586277

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 Gassericin B3 (MMDBc0011873)

MOL for #<Metabolite:0x000055b76deb3a00>

3D MOL for #<Metabolite:0x000055b76deb3a00>

3D SDF for #<Metabolite:0x000055b76deb3a00>

3D-SDF for #<Metabolite:0x000055b76deb3a00>

PDB for #<Metabolite:0x000055b76deb3a00>

3D PDB for #<Metabolite:0x000055b76deb3a00>

SMILES for #<Metabolite:0x000055b76deb3a00>

INCHI for #<Metabolite:0x000055b76deb3a00>

Structure for #<Metabolite:0x000055b76deb3a00>

3D Structure for #<Metabolite:0x000055b76deb3a00>