NP-MRD: Showing NP-Card for (1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0245637)

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Record Information

Version

2.0

Created at

2022-09-07 06:47:33 UTC

Updated at

2022-09-07 06:47:33 UTC

NP-MRD ID

NP0245637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Description

(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-(3-oxobut-1-en-1-yl)-4,17-dioxabicyclo[14.1.0]Heptadec-14-ene-5,13-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on (1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-(3-oxobut-1-en-1-yl)-4,17-dioxabicyclo[14.1.0]Heptadec-14-ene-5,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208472D          

 43 45  0  0  1  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0380   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

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 43 95  1  0
 43 96  1  0
 26 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
M  END


  Mrv1652309072208472D          

 43 45  0  0  1  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0228   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460   -3.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -5.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1691   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.0874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0298   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3764   -0.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 41 40  1  1  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0245637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H]([C@@H]2O)N(C)C)[C@H](C[C@@H](C)C(=O)\C=C\[C@]2(C)O[C@H]2[C@@H]1C)\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H53NO9/c1-10-27-22(6)31-33(7,43-31)14-13-25(36)18(2)15-23(12-11-19(3)35)30(21(5)26(37)17-28(38)41-27)42-32-29(39)24(34(8)9)16-20(4)40-32/h11-14,18,20-24,26-27,29-32,37,39H,10,15-17H2,1-9H3/b12-11+,14-13+/t18-,20+,21+,22-,23+,24+,26-,27-,29+,30-,31+,32+,33+/m1/s1

> <INCHI_KEY>
GNNWPLDDEDZJFF-XGDSNQEYSA-N

> <FORMULA>
C33H53NO9

> <MOLECULAR_WEIGHT>
607.785

> <EXACT_MASS>
607.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.62967399828239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1E)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_LOGP>
3.6090241023333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.61800135766018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824687589899238

> <JCHEM_PKA_STRONGEST_BASIC>
7.681222618619454

> <JCHEM_POLAR_SURFACE_AREA>
135.13000000000002

> <JCHEM_REFRACTIVITY>
163.58950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1E)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.293   2.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.114   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.349  -0.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.763   0.382   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.998  -0.538   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.818  -2.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.412   0.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.647  -0.849   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.061  -0.239   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.468  -2.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.008  -2.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.053  -2.988   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.288  -3.908   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.703  -3.299   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.882  -1.769   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.296  -1.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.475   0.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.531  -2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.352  -3.609   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      18.587  -4.529   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      20.001  -3.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.408  -6.059   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.938  -4.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.758  -5.748   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.874  -4.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.109  -5.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.930  -6.967   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.165  -7.887   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.579  -7.278   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.986  -9.417   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.460  -5.127   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.281  -6.657   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.516  -7.577   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.866  -7.266   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.687  -8.796   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.631  -6.346   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.811  -4.817   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.576  -3.897   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.656  -5.131   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.341  -2.976   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.755  -2.367   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.169  -1.757   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.404  -2.677   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   14   24                                                  
CONECT   24   23                                                            
CONECT   25   12   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   38   42                                                  
CONECT   42   41    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃NO₉

Average Mass

607.7850 Da

Monoisotopic Mass

607.37203 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H]([C@@H]2O)N(C)C)[C@H](C[C@@H](C)C(=O)\C=C\[C@]2(C)O[C@H]2[C@@H]1C)\C=C\C(C)=O

InChI Identifier

InChI=1S/C33H53NO9/c1-10-27-22(6)31-33(7,43-31)14-13-25(36)18(2)15-23(12-11-19(3)35)30(21(5)26(37)17-28(38)41-27)42-32-29(39)24(34(8)9)16-20(4)40-32/h11-14,18,20-24,26-27,29-32,37,39H,10,15-17H2,1-9H3/b12-11+,14-13+/t18-,20+,21+,22-,23+,24+,26-,27-,29+,30-,31+,32+,33+/m1/s1

InChI Key

GNNWPLDDEDZJFF-XGDSNQEYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Oxane
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0245637)

MOL for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D MOL for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D SDF for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D-SDF for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

PDB for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D PDB for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

SMILES for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

INCHI for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

Structure for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D Structure for NP0245637 ((1s,2r,3r,7r,8s,9s,10r,12r,14e,16s)-9-{[(2s,3s,4s,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1e)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)