NP-MRD: Showing NP-Card for n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine (NP0221323)

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Record Information

Version

1.0

Created at

2022-09-05 22:52:11 UTC

Updated at

2022-09-05 22:52:11 UTC

NP-MRD ID

NP0221323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine

Description

Primycin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine is found in Saccharomonospora azurea. It was first documented in 2016 (PMID: 28000508). Based on a literature review a significant number of articles have been published on Primycin (PMID: 32989522) (PMID: 28916286) (PMID: 28263102) (PMID: 26630438).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200522D          

 75 76  0  0  1  0            999 V2000
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   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

178179  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062200522D          

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   -9.1649   -5.0850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9854   -5.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6129   -5.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7844   -6.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 44  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
  5 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1C(O)C(C)CCC(O)CCCC(O)CCCC(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)CC(O)CCCCC(C)=CC(C)C(OC1=O)C(C)C(O)CCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/t33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49?,50-,51+,52?,54+/m1/s1

> <INCHI_KEY>
NYWSLZMTZNODJM-YZTBHFOCSA-N

> <FORMULA>
C55H103N3O17

> <MOLECULAR_WEIGHT>
1078.433

> <EXACT_MASS>
1077.728748869

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
122.69752358566376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-(35-butyl-19-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine

> <JCHEM_LOGP>
0.7254864350278516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.58069783652143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.440958011234379

> <JCHEM_PKA_STRONGEST_BASIC>
11.808439794116056

> <JCHEM_POLAR_SURFACE_AREA>
369.6500000000001

> <JCHEM_REFRACTIVITY>
296.3472999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(35-butyl-19-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   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  O   UNK     0      -0.428   8.176   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.669   4.620   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+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   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -14.831  -8.478   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -16.338  -8.158   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.964  -6.751   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -16.059  -5.506   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -17.108  -9.492   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -18.639  -9.653   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -16.077 -10.636   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -16.398 -12.143   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   74                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   44   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72    5   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₁₀₃N₃O₁₇

Average Mass

1078.4330 Da

Monoisotopic Mass

1077.72875 Da

IUPAC Name

N-[5-(35-butyl-19-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC1C(O)C(C)CCC(O)CCCC(O)CCCC(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)CC(O)CCCCC(C)=CC(C)C(OC1=O)C(C)C(O)CCCNC(N)=N

InChI Identifier

InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/t33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49?,50-,51+,52?,54+/m1/s1

InChI Key

NYWSLZMTZNODJM-YZTBHFOCSA-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
Saccharomonospora azurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Monosaccharide
Oxolane
Carboxylic acid ester
Guanidine
Lactone
Secondary alcohol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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
logP	0.73	ChemAxon
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	11.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	369.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	296.35 m³·mol⁻¹	ChemAxon
Polarizability	122.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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

3050429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kovacs M, Seffer D, Penzes-Huvos A, Juhasz A, Kerepesi I, Csepregi K, Kovacs-Valasek A, Fekete C: Structural and functional comparison of Saccharomonospora azurea strains in terms of primycin producing ability. World J Microbiol Biotechnol. 2020 Sep 29;36(11):160. doi: 10.1007/s11274-020-02935-x. [PubMed:32989522 ]
Penzes A, Mahmud Abdelwahab EM, Rapp J, Peteri ZA, Bovari-Biri J, Fekete C, Miskei G, Kvell K, Pongracz JE: Toxicology studies of primycin-sulphate using a three-dimensional (3D) in vitro human liver aggregate model. Toxicol Lett. 2017 Nov 5;281:44-52. doi: 10.1016/j.toxlet.2017.09.005. Epub 2017 Sep 13. [PubMed:28916286 ]
Feiszt P, Schneider G, Emody L: Effect of primycin on growth-arrested cultures and cell integrity of Staphylococcus aureus. Acta Microbiol Immunol Hung. 2017 Jun 1;64(2):121-130. doi: 10.1556/030.64.2017.002. Epub 2017 Mar 6. [PubMed:28263102 ]
Valasek A, Kiss IE, Fodor I, Kovacs M, Urban P, Jambor E, Fekete C, Kerepesi I: Proteomic insight into the primycin fermentation process of Saccharomonospora azurea. Acta Biol Hung. 2016 Dec;67(4):424-430. doi: 10.1556/018.67.2016.4.8. [PubMed:28000508 ]
Hong H, Samborskyy M, Lindner F, Leadlay PF: An Amidinohydrolase Provides the Missing Link in the Biosynthesis of Amino Marginolactone Antibiotics. Angew Chem Int Ed Engl. 2016 Jan 18;55(3):1118-23. doi: 10.1002/anie.201509300. Epub 2015 Dec 2. [PubMed:26630438 ]
LOTUS database [Link]

Showing NP-Card for n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine (NP0221323)

MOL for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

3D MOL for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

3D SDF for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

3D-SDF for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

PDB for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

3D PDB for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

SMILES for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

INCHI for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

Structure for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)

3D Structure for NP0221323 (n-[5-(35-butyl-19-{[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine)