NP-MRD: Showing NP-Card for megalomicin b (NP0179805)

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Record Information

Version

2.0

Created at

2022-09-03 18:02:50 UTC

Updated at

2022-09-03 18:02:50 UTC

NP-MRD ID

NP0179805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

megalomicin b

Description

Megalomicin b belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Thus, megalomicin b is considered to be a macrolide. Megalomicin b is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. megalomicin b is found in Micromonospora megalomicea. Based on a literature review a small amount of articles have been published on Megalomicin b.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309032220022D          

 64 67  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2295    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6704    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.4887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5434   -0.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3559   -0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -1.7527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2773   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 11 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 37 38  1  1  0  0  0
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 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
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 60 62  1  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  6  0  0  0
M  END

     RDKit          3D

146149  0  0  0  0  0  0  0  0999 V2000
    0.8535    5.6088   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    5.7616   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309032220022D          

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M  END
> <DATABASE_ID>
NP0179805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/t22-,23-,24+,25+,26-,27+,28+,30+,31-,32-,33+,34+,36+,37-,38+,39-,40-,41+,43+,44-,45-,46-/m1/s1

> <INCHI_KEY>
WJOASKOPJZDBAH-WKBCHECCSA-N

> <FORMULA>
C46H82N2O16

> <MOLECULAR_WEIGHT>
919.16

> <EXACT_MASS>
918.566434568

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
98.51541521393264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6R)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_LOGP>
3.279846672333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.026361681414329

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.518668617541245

> <JCHEM_PKA_STRONGEST_BASIC>
8.684162099128585

> <JCHEM_POLAR_SURFACE_AREA>
232.67999999999992

> <JCHEM_REFRACTIVITY>
231.52310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
megalomicin B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.428   3.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.990   7.340   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.990   7.340   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.851   0.267   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.841  -0.912   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.358  -0.645   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.348  -1.825   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      11.864  -1.557   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      12.391  -0.110   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.854  -2.737   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.821  -3.272   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.811  -4.451   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.304  -3.539   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.778  -4.986   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.315  -2.359   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.518  -3.616   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.205  -2.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   11                                                       
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40   41   53                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   42                                                       
CONECT   53   39   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60    3   63   64                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol

Synonyms

Value	Source
4'-Acetylmegalomycin a	Kegg

Chemical Formula

C₄₆H₈₂N₂O₁₆

Average Mass

919.1600 Da

Monoisotopic Mass

918.56643 Da

IUPAC Name

(2S,3S,4R,6R)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

Traditional Name

megalomicin B

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C

InChI Identifier

InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/t22-,23-,24+,25+,26-,27+,28+,30+,31-,32-,33+,34+,36+,37-,38+,39-,40-,41+,43+,44-,45-,46-/m1/s1

InChI Key

WJOASKOPJZDBAH-WKBCHECCSA-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

Species Name	Source	Reference
Micromonospora megalomicea	LOTUS Database	35616633

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
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Alcohol
Amine
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

amino oligosaccharide (CHEBI:29625 )
Macrolides and lactone polyketides (C11986 )
Macrolides and lactone polyketides (LMPK04000027 )

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
logP	3.28	ChemAxon
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	231.52 m³·mol⁻¹	ChemAxon
Polarizability	98.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

391737

KEGG Compound ID

C11986

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for megalomicin b (NP0179805)

MOL for NP0179805 (megalomicin b)

3D MOL for NP0179805 (megalomicin b)

3D SDF for NP0179805 (megalomicin b)

3D-SDF for NP0179805 (megalomicin b)

PDB for NP0179805 (megalomicin b)

3D PDB for NP0179805 (megalomicin b)

SMILES for NP0179805 (megalomicin b)

INCHI for NP0179805 (megalomicin b)

Structure for NP0179805 (megalomicin b)

3D Structure for NP0179805 (megalomicin b)