Showing metabocard for N(6')-acetylkanamycin B (MMDBc0056190)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:19:04 UTC
Update Date2022-08-12 20:09:37 UTC
Metabolite IDMMDBc0056190
Metabolite Identification
Common NameN(6')-acetylkanamycin B
DescriptionN(6')-acetylkanamycin B(4+) belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Based on a literature review very few articles have been published on N(6')-acetylkanamycin B(4+).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb72b0a450>


  Mrv1652306172222192D          

 51 53  0  0  1  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  1  0  0  0
  9  4  1  1  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  1  0  0  0
 10 23  1  1  0  0  0
 11 24  1  6  0  0  0
 25  3  1  4  0  0  0
 25  5  2  0  0  0  0
 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 15 31  1  6  0  0  0
 16 32  1  1  0  0  0
 33  8  1  0  0  0  0
 33 19  1  0  0  0  0
 34  9  1  0  0  0  0
 34 20  1  0  0  0  0
 17 35  1  1  0  0  0
 19 35  1  6  0  0  0
 18 36  1  6  0  0  0
 20 36  1  6  0  0  0
  6 37  1  6  0  0  0
  7 38  1  6  0  0  0
  8 39  1  6  0  0  0
  9 40  1  6  0  0  0
 10 41  1  6  0  0  0
 11 42  1  1  0  0  0
 12 43  1  1  0  0  0
 13 44  1  1  0  0  0
 14 45  1  6  0  0  0
 15 46  1  1  0  0  0
 16 47  1  6  0  0  0
 17 48  1  1  0  0  0
 18 49  1  1  0  0  0
 19 50  1  1  0  0  0
 20 51  1  1  0  0  0
M  CHG  4  21   1  22   1  23   1  24   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb72b0a450>

Download
3D SDF for #<Metabolite:0x00007fdb72b0a450>

  Mrv1652306172222192D          

 51 53  0  0  1  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  1  0  0  0
  9  4  1  1  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  1  0  0  0
 10 23  1  1  0  0  0
 11 24  1  6  0  0  0
 25  3  1  4  0  0  0
 25  5  2  0  0  0  0
 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 15 31  1  6  0  0  0
 16 32  1  1  0  0  0
 33  8  1  0  0  0  0
 33 19  1  0  0  0  0
 34  9  1  0  0  0  0
 34 20  1  0  0  0  0
 17 35  1  1  0  0  0
 19 35  1  6  0  0  0
 18 36  1  6  0  0  0
 20 36  1  6  0  0  0
  6 37  1  6  0  0  0
  7 38  1  6  0  0  0
  8 39  1  6  0  0  0
  9 40  1  6  0  0  0
 10 41  1  6  0  0  0
 11 42  1  1  0  0  0
 12 43  1  1  0  0  0
 13 44  1  1  0  0  0
 14 45  1  6  0  0  0
 15 46  1  1  0  0  0
 16 47  1  6  0  0  0
 17 48  1  1  0  0  0
 18 49  1  1  0  0  0
 19 50  1  1  0  0  0
 20 51  1  1  0  0  0
M  CHG  4  21   1  22   1  23   1  24   1
M  END
> <DATABASE_ID>
MMDBc0056190

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1([NH3+])C[C@@]([H])([NH3+])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])([NH3+])[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@]([H])(CN=C(C)O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
JVNRAWAXQAGKBK-HLIGCJFYSA-R

> <FORMULA>
C20H43N5O11

> <MOLECULAR_WEIGHT>
529.586

> <EXACT_MASS>
529.293712905

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
52.327388403462166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-{[(1-hydroxyethylidene)amino]methyl}oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)

> <JCHEM_LOGP>
-9.08572457197302

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.611858551534564

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.800158242854373

> <JCHEM_PKA_STRONGEST_BASIC>
9.472795946306665

> <JCHEM_POLAR_SURFACE_AREA>
301.45000000000005

> <JCHEM_REFRACTIVITY>
162.92870000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-4-ammonio-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3R,4R,5S,6R)-3-ammonio-4,5-dihydroxy-6-{[(1-hydroxyethylidene)amino]methyl}oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb72b0a450>
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PDB for #<Metabolite:0x00007fdb72b0a450>
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       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+1
HETATM   22  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   23  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+1
HETATM   24  N   UNK     0      -6.668   8.470   0.000  0.00  0.00           N+1
HETATM   25  N   UNK     0      -1.334  13.090   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.667  12.320   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.668  10.010   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.335  12.320   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.335   7.700   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6    7                                                       
CONECT    3    8   25                                                       
CONECT    4    9   26                                                       
CONECT    5    1   25   27                                                  
CONECT    6    2   17   21   37                                             
CONECT    7    2   18   22   38                                             
CONECT    8    3   13   33   39                                             
CONECT    9    4   12   34   40                                             
CONECT   10   12   15   23   41                                             
CONECT   11   14   19   24   42                                             
CONECT   12    9   10   28   43                                             
CONECT   13    8   14   29   44                                             
CONECT   14   11   13   30   45                                             
CONECT   15   10   20   31   46                                             
CONECT   16   17   18   32   47                                             
CONECT   17    6   16   35   48                                             
CONECT   18    7   16   36   49                                             
CONECT   19   11   33   35   50                                             
CONECT   20   15   34   36   51                                             
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25    3    5                                                       
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33    8   19                                                       
CONECT   34    9   20                                                       
CONECT   35   17   19                                                       
CONECT   36   18   20                                                       
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

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3D PDB for #<Metabolite:0x00007fdb72b0a450>
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SMILES for #<Metabolite:0x00007fdb72b0a450>
[H][C@]1([NH3+])C[C@@]([H])([NH3+])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])([NH3+])[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@]([H])(CN=C(C)O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])[NH3+]
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INCHI for #<Metabolite:0x00007fdb72b0a450>
InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1
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Synonyms
ValueSource
N(6')-Acetylkanamycin bChEBI
N(6')-Acetylkanamycin b tetracationChEBI
Molecular FormulaC20H43N5O11
Average Mass529.586
Monoisotopic Mass529.293712905
IUPAC Name(1S,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-{[(1-hydroxyethylidene)amino]methyl}oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)
Traditional Name(1S,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-4-ammonio-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3R,4R,5S,6R)-3-ammonio-4,5-dihydroxy-6-{[(1-hydroxyethylidene)amino]methyl}oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)
CAS Registry NumberNot Available
SMILES
[H][C@]1([NH3+])C[C@@]([H])([NH3+])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])([NH3+])[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@]([H])(CN=C(C)O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])[NH3+]
InChI Identifier
InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1
InChI KeyJVNRAWAXQAGKBK-HLIGCJFYSA-R