MiMeDB: Showing metabocard for 6-O-guanylylstreptomycin (MMDBc0055608)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:00:11 UTC

Update Date

2022-08-12 20:09:26 UTC

Metabolite ID

MMDBc0055608

Metabolite Identification

Common Name

6-O-guanylylstreptomycin

Description

[azaniumyl({[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5-dihydroxycyclohexyl]amino})methylidene]azanium 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. Based on a literature review very few articles have been published on [azaniumyl({[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5-dihydroxycyclohexyl]amino})methylidene]azanium.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222002D          

 81 86  0  0  1  0            999 V2000
   -8.5071   -1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1930   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7001   -1.5620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1232   -1.4091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2001   -3.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3602   -4.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6330    0.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    0.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6189   -2.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921   -0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -3.8642    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2193   -0.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -1.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -3.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276   -4.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  1  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
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 23 13  2  0  0  0  0
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 25 18  1  0  0  0  0
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 27 22  1  0  0  0  0
 31  5  1  6  0  0  0
 31  7  1  0  0  0  0
 31 22  1  0  0  0  0
 32 28  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  2  0  0  0  0
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 36 30  2  0  0  0  0
 37  2  1  0  0  0  0
 12 37  1  1  0  0  0
 38  6  2  0  0  0  0
 38 13  1  0  0  0  0
 10 39  1  6  0  0  0
 39 28  1  0  0  0  0
 11 40  1  6  0  0  0
 40 29  1  0  0  0  0
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 42 30  1  0  0  0  0
 43  6  1  0  0  0  0
 43 23  1  0  0  0  0
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 44  3  1  0  0  0  0
 45  5  2  0  0  0  0
 14 46  1  1  0  0  0
 15 47  1  6  0  0  0
 16 48  1  6  0  0  0
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 18 50  1  6  0  0  0
 19 51  1  6  0  0  0
 52 24  1  0  0  0  0
 31 53  1  1  0  0  0
 56  4  1  0  0  0  0
 57  7  1  0  0  0  0
 57 27  1  0  0  0  0
 58  9  1  0  0  0  0
 58 25  1  0  0  0  0
 59  8  1  0  0  0  0
 59 26  1  0  0  0  0
 20 60  1  1  0  0  0
 27 60  1  6  0  0  0
 22 61  1  1  0  0  0
 26 61  1  1  0  0  0
 21 62  1  1  0  0  0
 63 54  1  0  0  0  0
 63 55  2  0  0  0  0
 63 56  1  0  0  0  0
 63 62  1  0  0  0  0
  7 64  1  6  0  0  0
  8 65  1  1  0  0  0
  9 66  1  6  0  0  0
 10 67  1  1  0  0  0
 11 68  1  1  0  0  0
 12 69  1  6  0  0  0
 14 70  1  6  0  0  0
 15 71  1  1  0  0  0
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 17 73  1  1  0  0  0
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 21 77  1  6  0  0  0
 22 78  1  6  0  0  0
 25 79  1  6  0  0  0
 26 80  1  6  0  0  0
 27 81  1  1  0  0  0
M  CHG  2  32   1  33   1
M  END


  Mrv1652306172222002D          

 81 86  0  0  1  0            999 V2000
   -8.5071   -1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001   -1.5620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1232   -1.4091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2001   -3.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3602   -4.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6330    0.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3162   -1.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -3.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276   -4.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -0.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -3.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781   -0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -3.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -2.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -4.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8397   -0.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 27 22  1  0  0  0  0
 31  5  1  6  0  0  0
 31  7  1  0  0  0  0
 31 22  1  0  0  0  0
 32 28  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  2  0  0  0  0
 35 29  1  0  0  0  0
 36 30  2  0  0  0  0
 37  2  1  0  0  0  0
 12 37  1  1  0  0  0
 38  6  2  0  0  0  0
 38 13  1  0  0  0  0
 10 39  1  6  0  0  0
 39 28  1  0  0  0  0
 11 40  1  6  0  0  0
 40 29  1  0  0  0  0
 41 23  1  0  0  0  0
 41 30  1  0  0  0  0
 42 24  2  0  0  0  0
 42 30  1  0  0  0  0
 43  6  1  0  0  0  0
 43 23  1  0  0  0  0
 25 43  1  1  0  0  0
 44  3  1  0  0  0  0
 45  5  2  0  0  0  0
 14 46  1  1  0  0  0
 15 47  1  6  0  0  0
 16 48  1  6  0  0  0
 17 49  1  1  0  0  0
 18 50  1  6  0  0  0
 19 51  1  6  0  0  0
 52 24  1  0  0  0  0
 31 53  1  1  0  0  0
 56  4  1  0  0  0  0
 57  7  1  0  0  0  0
 57 27  1  0  0  0  0
 58  9  1  0  0  0  0
 58 25  1  0  0  0  0
 59  8  1  0  0  0  0
 59 26  1  0  0  0  0
 20 60  1  1  0  0  0
 27 60  1  6  0  0  0
 22 61  1  1  0  0  0
 26 61  1  1  0  0  0
 21 62  1  1  0  0  0
 63 54  1  0  0  0  0
 63 55  2  0  0  0  0
 63 56  1  0  0  0  0
 63 62  1  0  0  0  0
  7 64  1  6  0  0  0
  8 65  1  1  0  0  0
  9 66  1  6  0  0  0
 10 67  1  1  0  0  0
 11 68  1  1  0  0  0
 12 69  1  6  0  0  0
 14 70  1  6  0  0  0
 15 71  1  1  0  0  0
 16 72  1  6  0  0  0
 17 73  1  1  0  0  0
 18 74  1  1  0  0  0
 19 75  1  1  0  0  0
 20 76  1  6  0  0  0
 21 77  1  6  0  0  0
 22 78  1  6  0  0  0
 25 79  1  6  0  0  0
 26 80  1  6  0  0  0
 27 81  1  1  0  0  0
M  CHG  2  32   1  33   1
M  END
> <DATABASE_ID>
MMDBc0055608

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(OP(O)(=O)OC[C@@]3([H])O[C@@]([H])(N4C=NC5=C4NC(=N)N=C5O)[C@]([H])(O)[C@]3([H])O)[C@]([H])(NC(N)=N)[C@@]([H])(O)[C@]2([H])NC([NH3+])=[NH2+])[C@]([H])(O[C@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])NC)[C@@]1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H51N12O19P/c1-7-31(53,5-45)22(61-26-12(37-2)17(49)14(46)8(3-44)59-26)27(57-7)60-20-10(39-28(32)33)16(48)11(40-29(34)35)21(19(20)51)62-63(54,55)56-4-9-15(47)18(50)25(58-9)43-6-38-13-23(43)41-30(36)42-24(13)52/h5-12,14-22,25-27,37,44,46-51,53H,3-4H2,1-2H3,(H,54,55)(H4,32,33,39)(H4,34,35,40)(H3,36,41,42,52)/p+2/t7-,8-,9+,10-,11+,12-,14-,15+,16-,17-,18+,19-,20+,21-,22-,25+,26-,27-,31+/m0/s1

> <INCHI_KEY>
DLHWUVGNCLQQJH-PSFJNKIMSA-P

> <FORMULA>
C31H53N12O19P

> <MOLECULAR_WEIGHT>
928.803

> <EXACT_MASS>
928.327657373

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.69235631807322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[azaniumyl({[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5-dihydroxycyclohexyl]amino})methylidene]azanium

> <JCHEM_LOGP>
-12.92845524698812

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
6.073046941623411

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6679469149200914

> <JCHEM_PKA_STRONGEST_BASIC>
13.092932871047536

> <JCHEM_POLAR_SURFACE_AREA>
506.30000000000024

> <JCHEM_REFRACTIVITY>
243.85960000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[ammonio({[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5-dihydroxycyclohexyl]amino})methylidene]azanium

> <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     -15.880  -3.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.094   2.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.221  -4.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.427  -0.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.374  -2.916   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.697  -2.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.573  -6.239   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.006  -8.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.648   0.299   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.666  -1.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.413  -7.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.142  -0.021   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.921  -5.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.328  -5.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.760  -7.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.216  -1.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.679  -0.846   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.895  -3.176   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.226  -6.518   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.091 -10.834   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.747  -1.509   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -15.633  -5.892   0.000  0.00  0.00           N+1
HETATM   33  N   UNK     0     -14.065  -8.050   0.000  0.00  0.00           N+1
HETATM   34  N   UNK     0     -12.497 -10.208   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -10.930 -12.366   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -9.124   1.764   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0     -12.980  -5.613   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -9.845  -9.929   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -5.714  -4.415   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.962   0.473   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.160  -1.806   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.658  -8.676   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.112   1.123   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.675  -5.055   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -15.212  -1.033   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.012  -5.967   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.202  -8.459   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.861  -6.308   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -13.229  -3.946   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.203  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.489  -3.803   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -11.185  -0.525   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.353  -8.118   0.000  0.00  0.00           O+0
HETATM   63  P   UNK     0      -6.107  -7.213   0.000  0.00  0.00           P+0
HETATM   64  H   UNK     0     -15.343  -1.719   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.190  -2.951   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.967  -7.550   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0     -12.819  -7.144   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -11.252  -9.302   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.618   1.443   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.636  -0.341   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.777  -6.746   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.167  -6.866   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.172  -1.166   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.861  -3.887   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.514  -6.587   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.082  -4.429   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.599  -9.024   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0     -12.768  -0.232   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.833  -2.924   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.155   0.619   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.699  -2.207   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   37                                                            
CONECT    3    8   44                                                       
CONECT    4    9   56                                                       
CONECT    5   31   45                                                       
CONECT    6   38   43                                                       
CONECT    7    1   31   57   64                                             
CONECT    8    3   14   59   65                                             
CONECT    9    4   15   58   66                                             
CONECT   10   16   20   39   67                                             
CONECT   11   16   21   40   68                                             
CONECT   12   17   26   37   69                                             
CONECT   13   23   24   38                                                  
CONECT   14    8   17   46   70                                             
CONECT   15    9   18   47   71                                             
CONECT   16   10   11   48   72                                             
CONECT   17   12   14   49   73                                             
CONECT   18   15   25   50   74                                             
CONECT   19   20   21   51   75                                             
CONECT   20   10   19   60   76                                             
CONECT   21   11   19   62   77                                             
CONECT   22   27   31   61   78                                             
CONECT   23   13   41   43                                                  
CONECT   24   13   42   52                                                  
CONECT   25   18   43   58   79                                             
CONECT   26   12   59   61   80                                             
CONECT   27   22   57   60   81                                             
CONECT   28   32   33   39                                                  
CONECT   29   34   35   40                                                  
CONECT   30   36   41   42                                                  
CONECT   31    5    7   22   53                                             
CONECT   32   28                                                            
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   29                                                            
CONECT   36   30                                                            
CONECT   37    2   12                                                       
CONECT   38    6   13                                                       
CONECT   39   10   28                                                       
CONECT   40   11   29                                                       
CONECT   41   23   30                                                       
CONECT   42   24   30                                                       
CONECT   43    6   23   25                                                  
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   24                                                            
CONECT   53   31                                                            
CONECT   54   63                                                            
CONECT   55   63                                                            
CONECT   56    4   63                                                       
CONECT   57    7   27                                                       
CONECT   58    9   25                                                       
CONECT   59    8   26                                                       
CONECT   60   20   27                                                       
CONECT   61   22   26                                                       
CONECT   62   21   63                                                       
CONECT   63   54   55   56   62                                             
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₅₃N₁₂O₁₉P

Average Mass

928.803

Monoisotopic Mass

928.327657373

IUPAC Name

Traditional Name

[ammonio({[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5-dihydroxycyclohexyl]amino})methylidene]azanium

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(OP(O)(=O)OC[C@@]3([H])O[C@@]([H])(N4C=NC5=C4NC(=N)N=C5O)[C@]([H])(O)[C@]3([H])O)[C@]([H])(NC(N)=N)[C@@]([H])(O)[C@]2([H])NC([NH3+])=[NH2+])[C@]([H])(O[C@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])NC)[C@@]1(O)C=O

InChI Identifier

InChI=1S/C31H51N12O19P/c1-7-31(53,5-45)22(61-26-12(37-2)17(49)14(46)8(3-44)59-26)27(57-7)60-20-10(39-28(32)33)16(48)11(40-29(34)35)21(19(20)51)62-63(54,55)56-4-9-15(47)18(50)25(58-9)43-6-38-13-23(43)41-30(36)42-24(13)52/h5-12,14-22,25-27,37,44,46-51,53H,3-4H2,1-2H3,(H,54,55)(H4,32,33,39)(H4,34,35,40)(H3,36,41,42,52)/p+2/t7-,8-,9+,10-,11+,12-,14-,15+,16-,17-,18+,19-,20+,21-,22-,25+,26-,27-,31+/m0/s1

InChI Key

DLHWUVGNCLQQJH-PSFJNKIMSA-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
Streptamine aminoglycoside
Amino cyclitol glycoside
Pentose-5-phosphate
Pentose phosphate
O-glycosyl compound
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Purine
Imidazopyrimidine
Hydroxypyrimidine
Dialkyl phosphate
Amino saccharide
Cyclohexanol
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Cyclitol or derivatives
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Imidazole
Cyclic alcohol
Azole
Secondary alcohol
Guanidine
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidamide
Secondary amine
Secondary aliphatic amine
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Amine
Aldehyde
Alcohol
Organic cation
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
logP	-13	ChemAxon
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	13.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	506.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	243.86 m³·mol⁻¹	ChemAxon
Polarizability	86.69 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

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum

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

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	Firmicutes	1	Human feces

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157049282

PDB ID

Not Available

ChEBI ID

184374

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 6-O-guanylylstreptomycin (MMDBc0055608)

MOL for #<Metabolite:0x00007fecda4e0510>

3D MOL for #<Metabolite:0x00007fecda4e0510>

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3D-SDF for #<Metabolite:0x00007fecda4e0510>

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Structure for #<Metabolite:0x00007fecda4e0510>

3D Structure for #<Metabolite:0x00007fecda4e0510>