MiMeDB: Showing metabocard for Kocurin (MMDBc0013294)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:37:37 UTC

Update Date

2022-08-31 06:35:51 UTC

Metabolite ID

MMDBc0013294

Metabolite Identification

Common Name

Kocurin

Description

Kocurin 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. Kocurin is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106372D          

112123  0  0  1  0            999 V2000
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M  END


  Mrv1652305152106372D          

112123  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0013294

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(N=C(O)C(=C)N=C(O)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=C(C)O1)C(O)=N[C@@]([H])(CC(O)=N)C1=NC(=CS1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C1=N[C@@]([H])(CS1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(=O)N1CCC[C@@]1([H])C1=NC(=CS1)C1=NC2=CS1)C(=O)N1CCC[C@@]1([H])C(O)=NC(=C)C(O)=NC(=C)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1

> <INCHI_KEY>
WWWYMYPACSXBTM-GVYUJTEBSA-N

> <FORMULA>
C69H66N18O13S5

> <MOLECULAR_WEIGHT>
1515.7

> <EXACT_MASS>
1514.366030127

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
152.13003825566042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(2S)-1-[(2S)-2-({2-[({2-[(6S,12S,15R,19S,26S)-19-benzyl-14,21,28-trihydroxy-26-[(C-hydroxycarbonimidoyl)methyl]-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
9.703039051666664

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.9046538702238487

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.152151542468749

> <JCHEM_POLAR_SURFACE_AREA>
479.9800000000001

> <JCHEM_REFRACTIVITY>
440.6696999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[(2S)-1-[(2S)-2-({2-[({2-[(6S,12S,15R,19S,26S)-19-benzyl-14,21,28-trihydroxy-26-(C-hydroxycarbonimidoylmethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidic 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     -14.671  -0.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.863  -2.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.160  -4.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.916  -9.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.416   2.241   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.701   6.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.291   6.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.943   5.987   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.785 -11.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.635 -10.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.125   4.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.777   4.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.015 -10.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.272  -9.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.258  -8.835   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.827  -6.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.778  -8.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.346  -5.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.109   0.501   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.457  -0.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.523 -10.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.738  -9.467   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.201   2.304   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.763  -7.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.029   7.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.259  -4.981   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.532  -4.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.139   6.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.685  -1.828   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.571  -8.767   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.205  -0.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.262  -3.856   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.626  -4.826   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.517  -7.733   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.880   2.135   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.368   3.835   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.282  -7.644   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.322  -7.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.210  -0.293   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.484  -1.784   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.792   1.682   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.250   5.857   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.787  -6.701   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.771  -3.836   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.278  -3.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.178   5.203   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.212  -2.277   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.699  -7.233   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.512  -8.746   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.532  -8.308   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.598   7.951   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.892   3.316   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.183  -1.833   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.087   0.488   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -15.974  -3.431   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.190  -5.086   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.806  -2.816   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.983   4.153   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.684  -4.297   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -16.395  -7.484   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.386   4.775   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.569   1.205   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.832  -2.530   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.257   0.214   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.789   5.912   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.017  -5.994   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.996  -8.197   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -13.045  -7.544   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.497  -7.542   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       3.389   6.997   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0     -18.622   0.355   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0     -16.857  -2.169   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      -8.734  -4.045   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0     -15.743  -6.088   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0     -10.589  -6.504   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      -1.165  -2.578   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      13.022   3.016   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0       4.759   5.472   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      12.866  -5.602   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0       2.178  -4.463   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      -5.227  -1.879   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0      13.330  -1.015   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0       8.726   4.690   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0       5.198  -6.880   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0       0.463   2.741   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0     -13.973  -8.774   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0       9.056  -8.086   0.000  0.00  0.00           N+0
HETATM   88  O   UNK     0      18.842  -6.896   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       4.376   9.475   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -16.436   1.884   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -14.440  -3.298   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -12.718  -4.897   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -8.407  -1.398   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      12.950   5.352   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      15.098  -4.908   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -17.929  -7.617   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       2.489   6.027   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -13.646  -6.126   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      11.194  -8.916   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       2.062   0.830   0.000  0.00  0.00           O+0
HETATM  101  S   UNK     0       0.511  -6.314   0.000  0.00  0.00           S+0
HETATM  102  S   UNK     0      -4.020  -4.059   0.000  0.00  0.00           S+0
HETATM  103  S   UNK     0      15.713  -0.288   0.000  0.00  0.00           S+0
HETATM  104  S   UNK     0       8.663   7.181   0.000  0.00  0.00           S+0
HETATM  105  S   UNK     0       4.991  -9.363   0.000  0.00  0.00           S+0
HETATM  106  H   UNK     0     -12.444  -8.962   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.383   1.061   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.472   4.333   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.811  -5.510   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.696  -2.549   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0     -17.037  -8.959   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.477  -6.769   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   12                                                       
CONECT    9   13   21                                                       
CONECT   10   14   22                                                       
CONECT   11    7   36                                                       
CONECT   12    8   36                                                       
CONECT   13    9   49                                                       
CONECT   14   10   50                                                       
CONECT   15   17   37                                                       
CONECT   16   18   37                                                       
CONECT   17   15   38                                                       
CONECT   18   16   38                                                       
CONECT   19   20   39                                                       
CONECT   20   19   40                                                       
CONECT   21    9   86                                                       
CONECT   22   10   87                                                       
CONECT   23   36   41                                                       
CONECT   24   37   43                                                       
CONECT   25   42   51                                                       
CONECT   26   44  101                                                       
CONECT   27   45  102                                                       
CONECT   28   46  104                                                       
CONECT   29   47  103                                                       
CONECT   30   48  105                                                       
CONECT   31    1   54   72                                                  
CONECT   32    2   56   73                                                  
CONECT   33    3   55   74                                                  
CONECT   34    4   68   75  106                                             
CONECT   35    5   52  100                                                  
CONECT   36   11   12   23                                                  
CONECT   37   15   16   24                                                  
CONECT   38   17   18   88                                                  
CONECT   39   19   53   62                                                  
CONECT   40   20   63   76                                                  
CONECT   41   23   64   77  107                                             
CONECT   42   25   65   78  108                                             
CONECT   43   24   69   79  109                                             
CONECT   44   26   53   80                                                  
CONECT   45   27   57   81                                                  
CONECT   46   28   58   83                                                  
CONECT   47   29   59   82  110                                             
CONECT   48   30   66   84                                                  
CONECT   49   13   60   86  111                                             
CONECT   50   14   67   87  112                                             
CONECT   51   25   70   89                                                  
CONECT   52   35   61   85                                                  
CONECT   53   39   44   76                                                  
CONECT   54   31   71   90                                                  
CONECT   55   33   72   91                                                  
CONECT   56   32   75   92                                                  
CONECT   57   45   73   93                                                  
CONECT   58   46   77   94                                                  
CONECT   59   47   79   95                                                  
CONECT   60   49   74   96                                                  
CONECT   61   52   78   97                                                  
CONECT   62   39   85  100                                                  
CONECT   63   40   81  102                                                  
CONECT   64   41   82  103                                                  
CONECT   65   42   83  104                                                  
CONECT   66   48   80  101                                                  
CONECT   67   50   84  105                                                  
CONECT   68   34   86   98                                                  
CONECT   69   43   87   99                                                  
CONECT   70   51                                                            
CONECT   71   54                                                            
CONECT   72   31   55                                                       
CONECT   73   32   57                                                       
CONECT   74   33   60                                                       
CONECT   75   34   56                                                       
CONECT   76   40   53                                                       
CONECT   77   41   58                                                       
CONECT   78   42   61                                                       
CONECT   79   43   59                                                       
CONECT   80   44   66                                                       
CONECT   81   45   63                                                       
CONECT   82   47   64                                                       
CONECT   83   46   65                                                       
CONECT   84   48   67                                                       
CONECT   85   52   62                                                       
CONECT   86   21   49   68                                                  
CONECT   87   22   50   69                                                  
CONECT   88   38                                                            
CONECT   89   51                                                            
CONECT   90   54                                                            
CONECT   91   55                                                            
CONECT   92   56                                                            
CONECT   93   57                                                            
CONECT   94   58                                                            
CONECT   95   59                                                            
CONECT   96   60                                                            
CONECT   97   61                                                            
CONECT   98   68                                                            
CONECT   99   69                                                            
CONECT  100   35   62                                                       
CONECT  101   26   66                                                       
CONECT  102   27   63                                                       
CONECT  103   29   64                                                       
CONECT  104   28   65                                                       
CONECT  105   30   67                                                       
CONECT  106   34                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   47                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  246    0
END

Synonyms

Not Available

Molecular Formula

C₆₉H₆₆N₁₈O₁₃S₅

Average Mass

1515.7

Monoisotopic Mass

1514.366030127

IUPAC Name

2-({[(2S)-1-[(2S)-2-({2-[({2-[(6S,12S,15R,19S,26S)-19-benzyl-14,21,28-trihydroxy-26-[(C-hydroxycarbonimidoyl)methyl]-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidic acid

Traditional Name

2-({[(2S)-1-[(2S)-2-({2-[({2-[(6S,12S,15R,19S,26S)-19-benzyl-14,21,28-trihydroxy-26-(C-hydroxycarbonimidoylmethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(N=C(O)C(=C)N=C(O)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=C(C)O1)C(O)=N[C@@]([H])(CC(O)=N)C1=NC(=CS1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C1=N[C@@]([H])(CS1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(=O)N1CCC[C@@]1([H])C1=NC(=CS1)C1=NC2=CS1)C(=O)N1CCC[C@@]1([H])C(O)=NC(=C)C(O)=NC(=C)C(O)=N

InChI Identifier

InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1

InChI Key

WWWYMYPACSXBTM-GVYUJTEBSA-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
N-acyl-alpha amino acid or derivatives
Macrolactam
Proline or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
N-acylpyrrolidine
2-heteroaryl carboxamide
Phenol
2,4-disubstituted 1,3-thiazole
1-hydroxy-2-unsubstituted benzenoid
Imidothiolactone
Benzenoid
Pyridine
Monocyclic benzene moiety
Oxazole
Meta-thiazoline
Thiazole
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Azole
Carboxamide group
Lactam
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen 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	0.065 g/L	ALOGPS
logP	4.39	ALOGPS
logP	9.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	479.98 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	440.67 m³·mol⁻¹	ChemAxon
Polarizability	152.13 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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	Actinobacteria	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

29215512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71816533

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 Kocurin (MMDBc0013294)

MOL for #<Metabolite:0x00007fdb44019c40>

3D MOL for #<Metabolite:0x00007fdb44019c40>

3D SDF for #<Metabolite:0x00007fdb44019c40>

3D-SDF for #<Metabolite:0x00007fdb44019c40>

PDB for #<Metabolite:0x00007fdb44019c40>

3D PDB for #<Metabolite:0x00007fdb44019c40>

SMILES for #<Metabolite:0x00007fdb44019c40>

INCHI for #<Metabolite:0x00007fdb44019c40>

Structure for #<Metabolite:0x00007fdb44019c40>

3D Structure for #<Metabolite:0x00007fdb44019c40>