MiMeDB: Showing metabocard for Fuscachelin B (MMDBc0020372)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:22:42 UTC

Update Date

2025-10-07 16:07:05 UTC

Metabolite ID

MMDBc0020372

Metabolite Identification

Common Name

Fuscachelin B

Description

Fuscachelin B is a cyclic peptide. There is little literature available on this metabolite, and its biological significance and potential applications remain largely unexplored.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112222D          

 78 79  0  0  1  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
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 23 75  1  6  0  0  0
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 26 78  1  6  0  0  0
M  END


  Mrv1652305152112222D          

 78 79  0  0  1  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 33 27  1  0  0  0  0
 34 22  2  0  0  0  0
 34 28  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 26  1  0  0  0  0
 40 25  1  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 42  1  0  0  0  0
 47 13  1  0  0  0  0
 47 41  1  0  0  0  0
 48 14  1  0  0  0  0
 48 42  1  0  0  0  0
 49 18  1  4  0  0  0
 49 29  2  0  0  0  0
 50 19  1  4  0  0  0
 50 30  2  0  0  0  0
 51 16  1  4  0  0  0
 51 37  2  0  0  0  0
 52 17  1  4  0  0  0
 52 38  2  0  0  0  0
 25 53  1  6  0  0  0
 53 31  2  0  0  0  0
 26 54  1  6  0  0  0
 54 32  2  0  0  0  0
 23 55  1  6  0  0  0
 55 35  2  0  0  0  0
 24 56  1  1  0  0  0
 56 36  2  0  0  0  0
 57 15  1  0  0  0  0
 57 39  1  0  0  0  0
 58 20  1  0  0  0  0
 59 27  1  0  0  0  0
 60 28  1  0  0  0  0
 61 29  1  0  0  0  0
 62 30  1  0  0  0  0
 31 63  1  4  0  0  0
 32 64  1  4  0  0  0
 65 33  1  0  0  0  0
 66 34  1  0  0  0  0
 35 67  1  4  0  0  0
 36 68  1  4  0  0  0
 69 37  1  0  0  0  0
 70 38  1  0  0  0  0
 71 39  2  0  0  0  0
 72 40  2  0  0  0  0
 73 40  1  0  0  0  0
 74 57  1  0  0  0  0
 23 75  1  6  0  0  0
 24 76  1  1  0  0  0
 25 77  1  6  0  0  0
 26 78  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020372

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCCN(O)C(=O)[C@]([H])(CO)N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H61N15O17/c43-41(44)47-13-3-8-23(55-35(67)21-6-1-11-27(59)33(21)65)37(69)51-16-29(61)49-18-31(63)53-25(40(72)73)10-5-15-57(74)39(71)26(20-58)54-32(64)19-50-30(62)17-52-38(70)24(9-4-14-48-42(45)46)56-36(68)22-7-2-12-28(60)34(22)66/h1-2,6-7,11-12,23-26,58-60,65-66,74H,3-5,8-10,13-20H2,(H,49,61)(H,50,62)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,72,73)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
RCJSTCNOAKCESX-XPGKHFPBSA-N

> <FORMULA>
C42H61N15O17

> <MOLECULAR_WEIGHT>
1048.038

> <EXACT_MASS>
1047.436985564

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
102.64203648719861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanoic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-3.791449472913355

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1351652485335246

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6816800413155826

> <JCHEM_PKA_STRONGEST_BASIC>
12.206103671881605

> <JCHEM_POLAR_SURFACE_AREA>
563.5100000000003

> <JCHEM_REFRACTIVITY>
278.80039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanoic 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       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -31.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -0.000 -26.180   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       1.334 -28.490   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       2.667 -26.180   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       4.001  -8.470   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      10.669 -20.020   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       9.336 -23.870   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      10.669 -16.940   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       9.336 -26.950   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      12.003 -13.090   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.003 -33.110   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.003 -22.330   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336 -31.570   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.002 -29.260   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      13.337 -15.400   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.295 -16.037   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   75  H   UNK     0       0.000  -4.620   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.668 -25.410   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.002 -13.860   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.669 -13.860   0.000  0.00  0.00           H+0
CONECT    1    6   11                                                       
CONECT    2    7   12                                                       
CONECT    3    8   13                                                       
CONECT    4    9   14                                                       
CONECT    5   10   15                                                       
CONECT    6    1   21                                                       
CONECT    7    2   22                                                       
CONECT    8    3   23                                                       
CONECT    9    4   24                                                       
CONECT   10    5   25                                                       
CONECT   11    1   27                                                       
CONECT   12    2   28                                                       
CONECT   13    3   47                                                       
CONECT   14    4   48                                                       
CONECT   15    5   57                                                       
CONECT   16   29   51                                                       
CONECT   17   30   52                                                       
CONECT   18   31   49                                                       
CONECT   19   32   50                                                       
CONECT   20   26   58                                                       
CONECT   21    6   33   35                                                  
CONECT   22    7   34   36                                                  
CONECT   23    8   37   55   75                                             
CONECT   24    9   38   56   76                                             
CONECT   25   10   40   53   77                                             
CONECT   26   20   39   54   78                                             
CONECT   27   11   33   59                                                  
CONECT   28   12   34   60                                                  
CONECT   29   16   49   61                                                  
CONECT   30   17   50   62                                                  
CONECT   31   18   53   63                                                  
CONECT   32   19   54   64                                                  
CONECT   33   21   27   65                                                  
CONECT   34   22   28   66                                                  
CONECT   35   21   55   67                                                  
CONECT   36   22   56   68                                                  
CONECT   37   23   51   69                                                  
CONECT   38   24   52   70                                                  
CONECT   39   26   57   71                                                  
CONECT   40   25   72   73                                                  
CONECT   41   43   44   47                                                  
CONECT   42   45   46   48                                                  
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   42                                                            
CONECT   47   13   41                                                       
CONECT   48   14   42                                                       
CONECT   49   18   29                                                       
CONECT   50   19   30                                                       
CONECT   51   16   37                                                       
CONECT   52   17   38                                                       
CONECT   53   25   31                                                       
CONECT   54   26   32                                                       
CONECT   55   23   35                                                       
CONECT   56   24   36                                                       
CONECT   57   15   39   74                                                  
CONECT   58   20                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   40                                                            
CONECT   74   57                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₆₁N₁₅O₁₇

Average Mass

1048.038

Monoisotopic Mass

1047.436985564

IUPAC Name

(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](CCCN(O)C(=O)[C@]([H])(CO)N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C42H61N15O17/c43-41(44)47-13-3-8-23(55-35(67)21-6-1-11-27(59)33(21)65)37(69)51-16-29(61)49-18-31(63)53-25(40(72)73)10-5-15-57(74)39(71)26(20-58)54-32(64)19-50-30(62)17-52-38(70)24(9-4-14-48-42(45)46)56-36(68)22-7-2-12-28(60)34(22)66/h1-2,6-7,11-12,23-26,58-60,65-66,74H,3-5,8-10,13-20H2,(H,49,61)(H,50,62)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,72,73)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1

InChI Key

RCJSTCNOAKCESX-XPGKHFPBSA-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
Arginine or derivatives
Hippuric acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Benzenoid
Vinylogous acid
Hydroxamic acid
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Carboximidamide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-3.8	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	563.51 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	278.8 m³·mol⁻¹	ChemAxon
Polarizability	102.64 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

Not Available

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	716.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	532.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	225.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	518.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	431.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	181.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	698.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	992.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	416.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	145.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	303.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	158.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	85.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	543.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	443.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	124.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	418.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1557.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	829.1

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	Actinobacteria	1		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

78442848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60166556

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 Fuscachelin B (MMDBc0020372)

MOL for #<Metabolite:0x00007f9a9d703390>

3D MOL for #<Metabolite:0x00007f9a9d703390>

3D SDF for #<Metabolite:0x00007f9a9d703390>

3D-SDF for #<Metabolite:0x00007f9a9d703390>

PDB for #<Metabolite:0x00007f9a9d703390>

3D PDB for #<Metabolite:0x00007f9a9d703390>

SMILES for #<Metabolite:0x00007f9a9d703390>

INCHI for #<Metabolite:0x00007f9a9d703390>

Structure for #<Metabolite:0x00007f9a9d703390>

3D Structure for #<Metabolite:0x00007f9a9d703390>