MiMeDB: Showing metabocard for Chromomycin A2 (MMDBc0006370)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:36:46 UTC

Update Date

2022-08-31 06:25:13 UTC

Metabolite ID

MMDBc0006370

Metabolite Identification

Common Name

Chromomycin A2

Description

Chromomycin A2 belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Chromomycin A2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101362D          

109116  0  0  1  0            999 V2000
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    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152101362D          

109116  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0006370

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]([H])(O)C(=O)[C@@]([H])(OC)[C@]1([H])CC2=CC3=CC(O[C@@]4([H])C[C@@]([H])(O[C@]5([H])C[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(C)O5)[C@@]([H])(OC(C)=O)[C@@]([H])(C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@@]1([H])O[C@@]1([H])C[C@@]([H])(O[C@@]2([H])C[C@@]([H])(O[C@@]3([H])C[C@](C)(O)[C@@]([H])(OC(=O)C(C)C)[C@]([H])(C)O3)[C@]([H])(O)[C@@]([H])(C)O2)[C@]([H])(O)[C@@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C59H86O26/c1-22(2)58(70)85-57-29(9)78-43(21-59(57,11)71)82-37-18-40(74-25(5)49(37)66)81-36-19-42(75-26(6)48(36)65)84-56-33(55(73-13)52(69)47(64)24(4)60)15-31-14-32-16-35(23(3)46(63)44(32)50(67)45(31)51(56)68)80-41-20-38(54(28(8)77-41)79-30(10)61)83-39-17-34(62)53(72-12)27(7)76-39/h14,16,22,24-29,33-34,36-43,47-49,53-57,60,62-67,71H,15,17-21H2,1-13H3/t24-,25-,26-,27-,28-,29+,33+,34-,36-,37-,38-,39-,40+,41+,42+,43+,47+,48-,49-,53+,54+,55+,56+,57+,59+/m1/s1

> <INCHI_KEY>
WPLCTUHONLQGIX-TWTCTLMISA-N

> <FORMULA>
C59H86O26

> <MOLECULAR_WEIGHT>
1211.311

> <EXACT_MASS>
1210.540732889

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
125.7182924851494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
4.841790332333335

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.232359268305569

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840105933948866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0884265957904837

> <JCHEM_POLAR_SURFACE_AREA>
359.34000000000015

> <JCHEM_REFRACTIVITY>
289.2647

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate

> <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      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.141 -19.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.151 -18.213   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000 -15.400   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.669   3.080   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.668 -17.710   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      16.004   7.700   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      13.337   3.080   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      16.004   3.080   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.335 -15.400   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.334 -13.090   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      14.670   5.390   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.003   0.770   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.335 -20.020   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   28                                                            
CONECT    9   29                                                            
CONECT   10   30                                                            
CONECT   11   59                                                            
CONECT   12   72                                                            
CONECT   13   73                                                            
CONECT   14   31   32                                                       
CONECT   15   31   33                                                       
CONECT   16   32   35                                                       
CONECT   17   34   39                                                       
CONECT   18   37   40                                                       
CONECT   19   36   42                                                       
CONECT   20   38   41                                                       
CONECT   21   43   59                                                       
CONECT   22    1    2   58                                                  
CONECT   23    3   35   46                                                  
CONECT   24    4   47   60   86                                             
CONECT   25    5   49   74   87                                             
CONECT   26    6   48   75   88                                             
CONECT   27    7   53   76   89                                             
CONECT   28    8   54   77   90                                             
CONECT   29    9   57   78   91                                             
CONECT   30   10   61   79                                                  
CONECT   31   14   15   45                                                  
CONECT   32   14   16   44                                                  
CONECT   33   15   55   56   92                                             
CONECT   34   17   53   62   93                                             
CONECT   35   16   23   80                                                  
CONECT   36   19   48   81   94                                             
CONECT   37   18   49   82   95                                             
CONECT   38   20   54   83   96                                             
CONECT   39   17   76   83   97                                             
CONECT   40   18   74   81   98                                             
CONECT   41   20   77   80   99                                             
CONECT   42   19   75   84  100                                             
CONECT   43   21   78   82  101                                             
CONECT   44   32   46   50                                                  
CONECT   45   31   50   51                                                  
CONECT   46   23   44   63                                                  
CONECT   47   24   52   64  102                                             
CONECT   48   26   36   65  103                                             
CONECT   49   25   37   66  104                                             
CONECT   50   44   45   67                                                  
CONECT   51   45   56   68                                                  
CONECT   52   47   55   69                                                  
CONECT   53   27   34   72  105                                             
CONECT   54   28   38   79  106                                             
CONECT   55   33   52   73  107                                             
CONECT   56   33   51   84  108                                             
CONECT   57   29   59   85  109                                             
CONECT   58   22   70   85                                                  
CONECT   59   11   21   57   71                                             
CONECT   60   24                                                            
CONECT   61   30                                                            
CONECT   62   34                                                            
CONECT   63   46                                                            
CONECT   64   47                                                            
CONECT   65   48                                                            
CONECT   66   49                                                            
CONECT   67   50                                                            
CONECT   68   51                                                            
CONECT   69   52                                                            
CONECT   70   58                                                            
CONECT   71   59                                                            
CONECT   72   12   53                                                       
CONECT   73   13   55                                                       
CONECT   74   25   40                                                       
CONECT   75   26   42                                                       
CONECT   76   27   39                                                       
CONECT   77   28   41                                                       
CONECT   78   29   43                                                       
CONECT   79   30   54                                                       
CONECT   80   35   41                                                       
CONECT   81   36   40                                                       
CONECT   82   37   43                                                       
CONECT   83   38   39                                                       
CONECT   84   42   56                                                       
CONECT   85   57   58                                                       
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
CONECT  107   55                                                            
CONECT  108   56                                                            
CONECT  109   57                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  232    0
END

Synonyms

Not Available

Molecular Formula

C₅₉H₈₆O₂₆

Average Mass

1211.311

Monoisotopic Mass

1210.540732889

IUPAC Name

(2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate

Traditional Name

(2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]([H])(O)C(=O)[C@@]([H])(OC)[C@]1([H])CC2=CC3=CC(O[C@@]4([H])C[C@@]([H])(O[C@]5([H])C[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(C)O5)[C@@]([H])(OC(C)=O)[C@@]([H])(C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@@]1([H])O[C@@]1([H])C[C@@]([H])(O[C@@]2([H])C[C@@]([H])(O[C@@]3([H])C[C@](C)(O)[C@@]([H])(OC(=O)C(C)C)[C@]([H])(C)O3)[C@]([H])(O)[C@@]([H])(C)O2)[C@]([H])(O)[C@@]([H])(C)O1

InChI Identifier

InChI=1S/C59H86O26/c1-22(2)58(70)85-57-29(9)78-43(21-59(57,11)71)82-37-18-40(74-25(5)49(37)66)81-36-19-42(75-26(6)48(36)65)84-56-33(55(73-13)52(69)47(64)24(4)60)15-31-14-32-16-35(23(3)46(63)44(32)50(67)45(31)51(56)68)80-41-20-38(54(28(8)77-41)79-30(10)61)83-39-17-34(62)53(72-12)27(7)76-39/h14,16,22,24-29,33-34,36-43,47-49,53-57,60,62-67,71H,15,17-21H2,1-13H3/t24-,25-,26-,27-,28-,29+,33+,34-,36-,37-,38-,39-,40+,41+,42+,43+,47+,48-,49-,53+,54+,55+,56+,57+,59+/m1/s1

InChI Key

WPLCTUHONLQGIX-TWTCTLMISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Anthracene
Glycosyl compound
1-naphthol
O-glycosyl compound
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Acyloin
Beta-hydroxy ketone
Dicarboxylic acid or derivatives
Oxane
Benzenoid
Tertiary alcohol
Alpha-hydroxy ketone
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Dialkyl ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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	0.23 g/L	ALOGPS
logP	2.02	ALOGPS
logP	4.84	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	359.34 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	289.26 m³·mol⁻¹	ChemAxon
Polarizability	125.72 Å³	ChemAxon
Number of Rings	8	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		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

174775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

201841

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 Chromomycin A2 (MMDBc0006370)

MOL for #<Metabolite:0x00007f46d0019000>

3D MOL for #<Metabolite:0x00007f46d0019000>

3D SDF for #<Metabolite:0x00007f46d0019000>

3D-SDF for #<Metabolite:0x00007f46d0019000>

PDB for #<Metabolite:0x00007f46d0019000>

3D PDB for #<Metabolite:0x00007f46d0019000>

SMILES for #<Metabolite:0x00007f46d0019000>

INCHI for #<Metabolite:0x00007f46d0019000>

Structure for #<Metabolite:0x00007f46d0019000>

3D Structure for #<Metabolite:0x00007f46d0019000>