MiMeDB: Showing metabocard for 3''-O-adenylylstreptomycin (MMDBc0055443)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:52:12 UTC

Update Date

2025-10-07 16:09:08 UTC

Metabolite ID

MMDBc0055443

Metabolite Identification

Common Name

3''-O-adenylylstreptomycin

Description

3''-O-adenylylstreptomycin is a nucleoside antibiotic belonging to the class of aminoglycosides. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221522D          

 80 85  0  0  1  0            999 V2000
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M  CHG  2  32   1  33   1
M  END


  Mrv1652306172221522D          

 80 85  0  0  1  0            999 V2000
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   -6.2096   -2.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -2.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 24 14  2  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 28 23  1  0  0  0  0
 31  5  1  1  0  0  0
 31  8  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 29  2  0  0  0  0
 34 29  1  0  0  0  0
 35 30  2  0  0  0  0
 36 30  1  0  0  0  0
 37  2  1  0  0  0  0
 13 37  1  6  0  0  0
 38  6  2  0  0  0  0
 38 24  1  0  0  0  0
 39  6  1  0  0  0  0
 39 25  2  0  0  0  0
 40  7  2  0  0  0  0
 40 14  1  0  0  0  0
 11 41  1  1  0  0  0
 41 29  1  0  0  0  0
 12 42  1  1  0  0  0
 42 30  1  0  0  0  0
 43  7  1  0  0  0  0
 43 25  1  0  0  0  0
 26 43  1  1  0  0  0
 44  3  1  0  0  0  0
 45  5  2  0  0  0  0
 15 46  1  6  0  0  0
 16 47  1  6  0  0  0
 17 48  1  1  0  0  0
 18 49  1  6  0  0  0
 19 50  1  1  0  0  0
 20 51  1  6  0  0  0
 31 52  1  6  0  0  0
 55  4  1  0  0  0  0
 56  8  1  0  0  0  0
 56 28  1  0  0  0  0
 57 10  1  0  0  0  0
 57 26  1  0  0  0  0
 58  9  1  0  0  0  0
 58 27  1  0  0  0  0
 21 59  1  6  0  0  0
 28 59  1  1  0  0  0
 23 60  1  6  0  0  0
 27 60  1  6  0  0  0
 22 61  1  6  0  0  0
 62 53  1  0  0  0  0
 62 54  2  0  0  0  0
 62 55  1  0  0  0  0
 62 61  1  0  0  0  0
  8 63  1  1  0  0  0
  9 64  1  6  0  0  0
 10 65  1  6  0  0  0
 11 66  1  6  0  0  0
 12 67  1  6  0  0  0
 13 68  1  1  0  0  0
 15 69  1  1  0  0  0
 16 70  1  1  0  0  0
 17 71  1  1  0  0  0
 18 72  1  1  0  0  0
 19 73  1  6  0  0  0
 20 74  1  1  0  0  0
 21 75  1  1  0  0  0
 22 76  1  6  0  0  0
 23 77  1  1  0  0  0
 26 78  1  6  0  0  0
 27 79  1  1  0  0  0
 28 80  1  6  0  0  0
M  CHG  2  32   1  33   1
M  END
> <DATABASE_ID>
MMDBc0055443

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(NC(N)=[NH2+])[C@@]([H])(O)[C@]2([H])NC(N)=N)[C@]([H])(O[C@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(OP(O)(=O)OC[C@@]3([H])O[C@@]([H])(N4C=NC5=C([NH3+])N=CN=C45)[C@]([H])(O)[C@]3([H])O)[C@]2([H])NC)[C@@]1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1

> <INCHI_KEY>
XXCKFFAFJMNLBC-YSLWDUGSSA-P

> <FORMULA>
C31H53N12O18P

> <MOLECULAR_WEIGHT>
912.804

> <EXACT_MASS>
912.332742753

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
85.95931426326746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-{[({[(2S,3S,4S,5S,6S)-2-{[(2R,3R,4R,5S)-2-{[(1R,2S,3R,4R,5S,6R)-4-{[amino(iminiumyl)methyl]amino}-2-carbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium

> <JCHEM_LOGP>
-8.874026658217623

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.094047302945079

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7908163504709367

> <JCHEM_PKA_STRONGEST_BASIC>
11.600453613027627

> <JCHEM_POLAR_SURFACE_AREA>
489.6300000000002

> <JCHEM_REFRACTIVITY>
230.79100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-5-[({[(2S,3S,4S,5S,6S)-2-{[(2R,3R,4R,5S)-2-{[(1R,2S,3R,4R,5S,6R)-4-{[amino(iminio)methyl]amino}-2-carbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -15.656  -3.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.697  -6.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.095   0.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.150  -5.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.150  -3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.934  -1.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.389   3.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.944   0.532   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.612  -4.252   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.527  -1.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.420   1.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.883   2.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.407   1.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.437   0.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.366  -3.346   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.672  -3.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.019  -3.625   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.992  -2.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.371   4.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.481  -0.293   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.005  -4.674   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+1
HETATM   33  N   UNK     0     -15.402   3.781   0.000  0.00  0.00           N+1
HETATM   34  N   UNK     0     -14.847   6.390   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -15.956   1.172   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -16.511  -1.437   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -7.451  -5.783   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0     -12.865   4.605   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0     -13.974  -0.613   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -9.502   0.969   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.830  -7.211   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.281  -0.910   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -14.926   2.316   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.852   3.965   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.875   1.517   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.100  -5.920   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.619  -1.822   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.808  -4.313   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.524  -2.237   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.180  -2.094   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -10.961  -1.253   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.265  -4.530   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.959  -3.973   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      -3.714  -3.068   0.000  0.00  0.00           P+0
HETATM   63  H   UNK     0     -14.548  -5.131   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.688  -0.283   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -13.896   3.461   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0     -14.450   0.852   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.205  -4.878   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.120  -2.441   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.913   1.676   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.376   2.500   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.075  -0.148   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -12.468  -0.933   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.773  -2.720   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.591  -5.442   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.858  -5.157   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.504  -2.796   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   37                                                            
CONECT    3    9   44                                                       
CONECT    4   10   55                                                       
CONECT    5   31   45                                                       
CONECT    6   38   39                                                       
CONECT    7   40   43                                                       
CONECT    8    1   31   56   63                                             
CONECT    9    3   16   58   64                                             
CONECT   10    4   15   57   65                                             
CONECT   11   17   18   41   66                                             
CONECT   12   17   21   42   67                                             
CONECT   13   22   27   37   68                                             
CONECT   14   24   25   40                                                  
CONECT   15   10   20   46   69                                             
CONECT   16    9   22   47   70                                             
CONECT   17   11   12   48   71                                             
CONECT   18   11   19   49   72                                             
CONECT   19   18   21   50   73                                             
CONECT   20   15   26   51   74                                             
CONECT   21   12   19   59   75                                             
CONECT   22   13   16   61   76                                             
CONECT   23   28   31   60   77                                             
CONECT   24   14   32   38                                                  
CONECT   25   14   39   43                                                  
CONECT   26   20   43   57   78                                             
CONECT   27   13   58   60   79                                             
CONECT   28   23   56   59   80                                             
CONECT   29   33   34   41                                                  
CONECT   30   35   36   42                                                  
CONECT   31    5    8   23   52                                             
CONECT   32   24                                                            
CONECT   33   29                                                            
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   30                                                            
CONECT   37    2   13                                                       
CONECT   38    6   24                                                       
CONECT   39    6   25                                                       
CONECT   40    7   14                                                       
CONECT   41   11   29                                                       
CONECT   42   12   30                                                       
CONECT   43    7   25   26                                                  
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   31                                                            
CONECT   53   62                                                            
CONECT   54   62                                                            
CONECT   55    4   62                                                       
CONECT   56    8   28                                                       
CONECT   57   10   26                                                       
CONECT   58    9   27                                                       
CONECT   59   21   28                                                       
CONECT   60   23   27                                                       
CONECT   61   22   62                                                       
CONECT   62   53   54   55   61                                             
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

Synonyms

Value	Source
3''-O-Adenylylstreptomycin	ChEBI

Molecular Formula

C₃₁H₅₃N₁₂O₁₈P

Average Mass

912.804

Monoisotopic Mass

912.332742753

IUPAC Name

9-[(2R,3R,4S,5R)-5-{[({[(2S,3S,4S,5S,6S)-2-{[(2R,3R,4R,5S)-2-{[(1R,2S,3R,4R,5S,6R)-4-{[amino(iminiumyl)methyl]amino}-2-carbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium

Traditional Name

9-[(2R,3R,4S,5R)-5-[({[(2S,3S,4S,5S,6S)-2-{[(2R,3R,4R,5S)-2-{[(1R,2S,3R,4R,5S,6R)-4-{[amino(iminio)methyl]amino}-2-carbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-aminium

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(NC(N)=[NH2+])[C@@]([H])(O)[C@]2([H])NC(N)=N)[C@]([H])(O[C@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(OP(O)(=O)OC[C@@]3([H])O[C@@]([H])(N4C=NC5=C([NH3+])N=CN=C45)[C@]([H])(O)[C@]3([H])O)[C@]2([H])NC)[C@@]1(O)C=O

InChI Identifier

InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1

InChI Key

XXCKFFAFJMNLBC-YSLWDUGSSA-P

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Aminoglycoside core
Amino cyclitol glycoside
Streptamine aminoglycoside
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Cyclohexanol
Dialkyl phosphate
Amino saccharide
Alkyl phosphate
Cyclitol or derivatives
Monosaccharide
Pyrimidine
N-substituted imidazole
Organic phosphoric acid derivative
Oxane
Imidolactam
Phosphoric acid ester
Tertiary alcohol
Tetrahydrofuran
Azole
Cyclic alcohol
Imidazole
Heteroaromatic compound
Secondary alcohol
Guanidine
Polyol
Azacycle
Organoheterocyclic compound
Oxacycle
Secondary amine
Carboximidamide
Acetal
Secondary aliphatic amine
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Aldehyde
Carbonyl group
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

guanidinium ion (CHEBI:58605 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-8.9	ChemAxon
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	11.6	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	489.63 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	230.79 m³·mol⁻¹	ChemAxon
Polarizability	85.96 Å³	ChemAxon
Number of Rings	6	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

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)	2025-10-24	960.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	765.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	117.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	390.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	579.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	284.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	651.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	1571.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	794.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	199.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	1169.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	230.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	19.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	834.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	1254.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	132.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	542.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	973.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	791.2

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	Proteobacteria	5	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human subgingival plaque

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

26331266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201973

PDB ID

Not Available

ChEBI ID

58605

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3''-O-adenylylstreptomycin (MMDBc0055443)

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