MiMeDB: Showing metabocard for Bogorol A (MMDBc0017991)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:16:16 UTC

Update Date

2022-08-31 06:43:20 UTC

Metabolite ID

MMDBc0017991

Metabolite Identification

Common Name

Bogorol A

Description

Bogorol A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Bogorol A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110162D          

128128  0  0  1  0            999 V2000
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M  END


  Mrv1652305152110162D          

128128  0  0  1  0            999 V2000
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0017991

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(/N=C(O)[C@@]([H])(O)[C@@]([H])(C)CC)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CCCN)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=NC([H])(CCCCN)C(O)=N[C@@]([H])(C(C)C)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CCCCN)C(O)=N[C@]([H])(CC1=CC=C(O)C=C1)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(C)C)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C80H142N16O16/c1-20-50(18)66(96-71(103)57(30-27-37-83)86-72(104)58(38-43(4)5)88-68(100)54(22-3)84-80(112)67(99)51(19)21-2)79(111)95-65(49(16)17)78(110)94-64(48(14)15)76(108)87-56(29-24-26-36-82)70(102)93-63(47(12)13)77(109)91-60(40-45(8)9)73(105)85-55(28-23-25-35-81)69(101)90-61(41-52-31-33-53(98)34-32-52)75(107)89-59(39-44(6)7)74(106)92-62(42-97)46(10)11/h22,31-34,43-51,55-67,97-99H,20-21,23-30,35-42,81-83H2,1-19H3,(H,84,112)(H,85,105)(H,86,104)(H,87,108)(H,88,100)(H,89,107)(H,90,101)(H,91,109)(H,92,106)(H,93,102)(H,94,110)(H,95,111)(H,96,103)/b54-22+/t50-,51-,55?,56?,57+,58?,59?,60?,61+,62+,63-,64-,65-,66-,67-/m0/s1

> <INCHI_KEY>
OUGJGNKKLVPBBE-XOWHIZSUSA-N

> <FORMULA>
C80H142N16O16

> <MOLECULAR_WEIGHT>
1584.112

> <EXACT_MASS>
1583.078972556

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
254

> <JCHEM_AVERAGE_POLARIZABILITY>
176.12992058476578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-N-[(1S)-1-({1-[(5-amino-1-{[(1R)-1-[(1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R)-5-amino-2-[(2-{[(2E)-2-{[(2S,3S)-1,2-dihydroxy-3-methylpentylidene]amino}-1-hydroxybut-2-en-1-ylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
13.719387082333332

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.3511551750973156

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9584418763842693

> <JCHEM_POLAR_SURFACE_AREA>
562.4200000000004

> <JCHEM_REFRACTIVITY>
434.8450999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-N-[(1S)-1-({1-[(5-amino-1-{[(1R)-1-[(1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R)-5-amino-2-[(2-{[(2E)-2-{[(2S,3S)-1,2-dihydroxy-3-methylpentylidene]amino}-1-hydroxybut-2-en-1-ylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}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      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.004  -9.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.490 -15.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.966 -16.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.299 -19.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.137 -19.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.762 -22.806   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.503 -21.421   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.225 -11.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.471  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.379 -14.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.036 -17.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.632 -19.081   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.966 -18.311   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.581 -10.513   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.913 -14.284   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.298 -18.311   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.048 -10.371   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.557 -15.683   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       3.158 -11.628   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0      12.003 -14.630   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0      -1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      -4.001 -14.630   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0       3.802 -13.027   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      13.337 -21.560   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0       0.000 -18.480   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0       5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0       2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      20.005 -23.870   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      16.004 -23.100   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0       9.336 -20.790   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      22.673 -25.410   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0       8.002 -16.940   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0       5.335 -21.560   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0       2.667 -23.100   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0       0.000 -21.560   0.000  0.00  0.00           N+0
HETATM   97  O   UNK     0      26.674 -26.180   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      12.003 -28.490   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       3.404  -8.972   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       5.090 -15.825   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -2.667 -21.560   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      18.672 -21.560   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       1.334 -25.410   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       1.625 -11.486   0.000  0.00  0.00           O+0
HETATM  113  H   UNK     0       0.735 -12.743   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.667 -24.640   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.115 -10.654   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      16.004 -20.020   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.001 -17.710   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.667 -20.020   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.832 -18.169   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      22.673 -22.330   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.003 -22.330   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      18.672 -24.640   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      25.340 -26.950   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.144 -20.013   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.667 -20.020   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.335 -24.640   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.000 -24.640   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.692 -11.770   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   43                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   46                                                            
CONECT   12   47                                                            
CONECT   13   47                                                            
CONECT   14   48                                                            
CONECT   15   48                                                            
CONECT   16   49                                                            
CONECT   17   49                                                            
CONECT   18   50                                                            
CONECT   19   51                                                            
CONECT   20    1   50                                                       
CONECT   21    2   51                                                       
CONECT   22    3   54  113                                                  
CONECT   23   25   28                                                       
CONECT   24   26   29                                                       
CONECT   25   23   35                                                       
CONECT   26   24   36                                                       
CONECT   27   30   37                                                       
CONECT   28   23   55                                                       
CONECT   29   24   56                                                       
CONECT   30   27   57                                                       
CONECT   31   33   52                                                       
CONECT   32   34   52                                                       
CONECT   33   31   53                                                       
CONECT   34   32   53                                                       
CONECT   35   25   81                                                       
CONECT   36   26   82                                                       
CONECT   37   27   83                                                       
CONECT   38   43   58                                                       
CONECT   39   44   59                                                       
CONECT   40   45   60                                                       
CONECT   41   52   61                                                       
CONECT   42   62   97                                                       
CONECT   43    4    5   38                                                  
CONECT   44    6    7   39                                                  
CONECT   45    8    9   40                                                  
CONECT   46   10   11   62                                                  
CONECT   47   12   13   63                                                  
CONECT   48   14   15   64                                                  
CONECT   49   16   17   65                                                  
CONECT   50   18   20   66  114                                             
CONECT   51   19   21   67  115                                             
CONECT   52   31   32   41                                                  
CONECT   53   33   34   98                                                  
CONECT   54   22   68   84                                                  
CONECT   55   28   69   85  116                                             
CONECT   56   29   70   87  117                                             
CONECT   57   30   71   86  118                                             
CONECT   58   38   72   88  119                                             
CONECT   59   39   74   89  120                                             
CONECT   60   40   73   91  121                                             
CONECT   61   41   75   90  122                                             
CONECT   62   42   46   92  123                                             
CONECT   63   47   77   93  124                                             
CONECT   64   48   76   94  125                                             
CONECT   65   49   78   95  126                                             
CONECT   66   50   79   96  127                                             
CONECT   67   51   80   99  128                                             
CONECT   68   54   88  100                                                  
CONECT   69   55   90  101                                                  
CONECT   70   56   93  102                                                  
CONECT   71   57   96  103                                                  
CONECT   72   58   86  104                                                  
CONECT   73   60   85  105                                                  
CONECT   74   59   92  106                                                  
CONECT   75   61   89  107                                                  
CONECT   76   64   87  108                                                  
CONECT   77   63   91  109                                                  
CONECT   78   65   94  110                                                  
CONECT   79   66   95  111                                                  
CONECT   80   67   84  112                                                  
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   54   80                                                       
CONECT   85   55   73                                                       
CONECT   86   57   72                                                       
CONECT   87   56   76                                                       
CONECT   88   58   68                                                       
CONECT   89   59   75                                                       
CONECT   90   61   69                                                       
CONECT   91   60   77                                                       
CONECT   92   62   74                                                       
CONECT   93   63   70                                                       
CONECT   94   64   78                                                       
CONECT   95   65   79                                                       
CONECT   96   66   71                                                       
CONECT   97   42                                                            
CONECT   98   53                                                            
CONECT   99   67                                                            
CONECT  100   68                                                            
CONECT  101   69                                                            
CONECT  102   70                                                            
CONECT  103   71                                                            
CONECT  104   72                                                            
CONECT  105   73                                                            
CONECT  106   74                                                            
CONECT  107   75                                                            
CONECT  108   76                                                            
CONECT  109   77                                                            
CONECT  110   78                                                            
CONECT  111   79                                                            
CONECT  112   80                                                            
CONECT  113   22                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   60                                                            
CONECT  122   61                                                            
CONECT  123   62                                                            
CONECT  124   63                                                            
CONECT  125   64                                                            
CONECT  126   65                                                            
CONECT  127   66                                                            
CONECT  128   67                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  256    0
END

Synonyms

Not Available

Molecular Formula

C₈₀H₁₄₂N₁₆O₁₆

Average Mass

1584.112

Monoisotopic Mass

1583.078972556

IUPAC Name

6-amino-N-[(1S)-1-({1-[(5-amino-1-{[(1R)-1-[(1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R)-5-amino-2-[(2-{[(2E)-2-{[(2S,3S)-1,2-dihydroxy-3-methylpentylidene]amino}-1-hydroxybut-2-en-1-ylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(/N=C(O)[C@@]([H])(O)[C@@]([H])(C)CC)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CCCN)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=NC([H])(CCCCN)C(O)=N[C@@]([H])(C(C)C)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CCCCN)C(O)=N[C@]([H])(CC1=CC=C(O)C=C1)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(C)C)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C80H142N16O16/c1-20-50(18)66(96-71(103)57(30-27-37-83)86-72(104)58(38-43(4)5)88-68(100)54(22-3)84-80(112)67(99)51(19)21-2)79(111)95-65(49(16)17)78(110)94-64(48(14)15)76(108)87-56(29-24-26-36-82)70(102)93-63(47(12)13)77(109)91-60(40-45(8)9)73(105)85-55(28-23-25-35-81)69(101)90-61(41-52-31-33-53(98)34-32-52)75(107)89-59(39-44(6)7)74(106)92-62(42-97)46(10)11/h22,31-34,43-51,55-67,97-99H,20-21,23-30,35-42,81-83H2,1-19H3,(H,84,112)(H,85,105)(H,86,104)(H,87,108)(H,88,100)(H,89,107)(H,90,101)(H,91,109)(H,92,106)(H,93,102)(H,94,110)(H,95,111)(H,96,103)/b54-22+/t50-,51-,55?,56?,57+,58?,59?,60?,61+,62+,63-,64-,65-,66-,67-/m0/s1

InChI Key

OUGJGNKKLVPBBE-XOWHIZSUSA-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	0.011 g/L	ALOGPS
logP	2.88	ALOGPS
logP	13.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	562.42 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	434.85 m³·mol⁻¹	ChemAxon
Polarizability	176.13 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

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

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	Firmicutes	1	Human	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9979262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11804597

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 Bogorol A (MMDBc0017991)

MOL for #<Metabolite:0x00007fdb4a0020f8>

3D MOL for #<Metabolite:0x00007fdb4a0020f8>

3D SDF for #<Metabolite:0x00007fdb4a0020f8>

3D-SDF for #<Metabolite:0x00007fdb4a0020f8>

PDB for #<Metabolite:0x00007fdb4a0020f8>

3D PDB for #<Metabolite:0x00007fdb4a0020f8>

SMILES for #<Metabolite:0x00007fdb4a0020f8>

INCHI for #<Metabolite:0x00007fdb4a0020f8>

Structure for #<Metabolite:0x00007fdb4a0020f8>

3D Structure for #<Metabolite:0x00007fdb4a0020f8>