NP-MRD: Showing NP-Card for Glycinocin F (NP0350613)

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Record Information

Version

2.0

Created at

2025-01-16 07:52:07 UTC

Updated at

2025-08-26 01:01:13 UTC

NP-MRD ID

NP0350613

Natural Product DOI

https://doi.org/10.57994/3591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycinocin F

Description

Based on a literature review very few articles have been published on Glycinocin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04152308002D          

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M  END


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   -3.9982   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -4.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -4.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -5.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -5.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  2  0  0  0  0
 15 28  2  0  0  0  0
 12 29  2  0  0  0  0
  5 30  2  0  0  0  0
 31  2  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  1  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  6  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
 25 55  1  0  0  0  0
 50 56  2  0  0  0  0
 43 57  2  0  0  0  0
 37 58  2  0  0  0  0
 34 59  1  1  0  0  0
 59 60  1  0  0  0  0
 61 60  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  2  0  0  0  0
 61 66  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 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
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 67 82  2  0  0  0  0
 60 83  2  0  0  0  0
 33 84  2  0  0  0  0
 32 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 31 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCC\C=C\C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H]2CCCCN2C1=O)C(C)C)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C58H92N12O18/c1-7-34(5)20-15-13-11-9-10-12-14-16-23-42(71)63-38(28-48(79)80)53(83)66-39-29-59-54(84)41-22-19-25-70(41)58(88)50(35(6)8-2)68-56(86)49(33(3)4)67-45(74)32-61-52(82)37(27-47(77)78)64-43(72)30-60-51(81)36(26-46(75)76)65-44(73)31-62-55(85)40-21-17-18-24-69(40)57(39)87/h16,23,33-41,49-50H,7-15,17-22,24-32H2,1-6H3,(H,59,84)(H,60,81)(H,61,82)(H,62,85)(H,63,71)(H,64,72)(H,65,73)(H,66,83)(H,67,74)(H,68,86)(H,75,76)(H,77,78)(H,79,80)/b23-16+/t34?,35-,36-,37-,38-,39+,40+,41-,49+,50-/m0/s1

> <INCHI_KEY>
MZPOSZIJKSGFLL-IKFFNSJYSA-N

> <FORMULA>
C58H92N12O18

> <MOLECULAR_WEIGHT>
1245.44

> <EXACT_MASS>
1244.66525417

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
131.2919635786565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(3R,7S,13S,16R,22S,28S,34R)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-16-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-12-methyltetradec-2-enamido]propanoic acid

> <JCHEM_LOGP>
-1.7832899119999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8683218684944363

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3868384961669076

> <JCHEM_POLAR_SURFACE_AREA>
443.51999999999987

> <JCHEM_REFRACTIVITY>
310.99210000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3R,7S,13S,16R,22S,28S,34R)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-16-isopropyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-12-methyltetradec-2-enamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-23         0                                  
HETATM    1  O   UNK     0      -3.498 -11.739   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.614 -12.800   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.672 -14.018   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.993 -15.401   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.607 -16.892   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.529 -18.430   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.763 -19.952   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.272 -20.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.192 -19.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.603 -17.756   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.299 -19.626   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.297 -21.396   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.112 -22.703   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.173 -23.819   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.437 -24.699   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.852 -25.306   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -9.361 -25.616   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.205 -27.148   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.800 -27.779   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.551 -26.878   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.644 -29.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.901 -25.616   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -12.409 -25.306   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -13.824 -24.699   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.088 -23.819   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.091 -24.988   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.056 -27.148   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.690 -26.045   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.915 -22.074   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.085 -16.658   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.783 -11.797   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -7.129 -11.050   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -8.599 -10.589   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.131 -10.433   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.663 -10.589   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -13.132 -11.050   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -14.479 -11.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.647 -12.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.514 -11.528   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.992 -11.959   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -18.039 -13.498   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0     -16.590 -14.018   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0     -17.268 -15.401   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.654 -16.892   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -19.176 -16.658   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.139 -17.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.662 -17.627   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -19.735 -15.224   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -17.732 -18.430   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -17.499 -19.952   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.964 -21.396   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -18.347 -22.074   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.451 -23.611   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -19.625 -21.216   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0     -16.149 -22.703   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0     -18.990 -20.338   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -18.712 -14.866   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -15.358 -10.533   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0     -10.131  -8.893   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0     -11.464  -8.123   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.464  -6.583   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.798  -5.813   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -14.132  -6.583   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -14.132  -8.123   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -15.465  -5.813   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0     -10.131  -5.813   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      -8.797  -6.583   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.463  -5.813   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.130  -6.583   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.796  -5.813   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.462  -6.583   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.129  -5.813   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.795  -6.583   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.539  -5.813   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.872  -6.583   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.206  -5.813   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.540  -6.583   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.873  -5.813   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.873  -4.273   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.207  -6.583   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.541  -5.813   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -8.797  -8.123   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -12.798  -8.893   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -8.289  -9.080   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -7.155  -9.510   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -5.835  -8.718   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -4.488  -9.465   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -4.462 -11.005   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   55                                                  
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   15                                                            
CONECT   29   12                                                            
CONECT   30    5                                                            
CONECT   31    2   32   88                                                  
CONECT   32   31   33   85                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   35   59                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   58                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   57                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   51   25                                                       
CONECT   56   50                                                            
CONECT   57   43                                                            
CONECT   58   37                                                            
CONECT   59   34   60                                                       
CONECT   60   59   61   83                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   61   67                                                       
CONECT   67   66   68   82                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80                                                            
CONECT   82   67                                                            
CONECT   83   60                                                            
CONECT   84   33                                                            
CONECT   85   32   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   31                                                       
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₂N₁₂O₁₈

Average Mass

1245.4400 Da

Monoisotopic Mass

1244.66525 Da

IUPAC Name

(3S)-3-{[(3R,7S,13S,16R,22S,28S,34R)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-16-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-12-methyltetradec-2-enamido]propanoic acid

Traditional Name

(3S)-3-{[(3R,7S,13S,16R,22S,28S,34R)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-16-isopropyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(2E)-12-methyltetradec-2-enamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCC\C=C\C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H]2CCCCN2C1=O)C(C)C)[C@@H](C)CC

InChI Identifier

InChI=1S/C58H92N12O18/c1-7-34(5)20-15-13-11-9-10-12-14-16-23-42(71)63-38(28-48(79)80)53(83)66-39-29-59-54(84)41-22-19-25-70(41)58(88)50(35(6)8-2)68-56(86)49(33(3)4)67-45(74)32-61-52(82)37(27-47(77)78)64-43(72)30-60-51(81)36(26-46(75)76)65-44(73)31-62-55(85)40-21-17-18-24-69(40)57(39)87/h16,23,33-41,49-50H,7-15,17-22,24-32H2,1-6H3,(H,59,84)(H,60,81)(H,61,82)(H,62,85)(H,63,71)(H,64,72)(H,65,73)(H,66,83)(H,67,74)(H,68,86)(H,75,76)(H,77,78)(H,79,80)/b23-16+/t34?,35-,36-,37-,38-,39+,40+,41-,49+,50-/m0/s1

InChI Key

MZPOSZIJKSGFLL-IKFFNSJYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, C2D6OS, simulated)	ignacio.fernandez@medinaandalucia.es	Fundación Medina	Ignacio Ferrnandez Pastor	2025-01-16	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Streptomyces apricus		Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.8	ChemAxon
pKa (Strongest Acidic)	3.39	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	443.52 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	310.99 m³·mol⁻¹	ChemAxon
Polarizability	131.29 Å³	ChemAxon
Number of Rings	3	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glycinocin F (NP0350613)

MOL for NP0350613 (Glycinocin F)

3D MOL for NP0350613 (Glycinocin F)

3D SDF for NP0350613 (Glycinocin F)

3D-SDF for NP0350613 (Glycinocin F)

PDB for NP0350613 (Glycinocin F)

3D PDB for NP0350613 (Glycinocin F)

SMILES for NP0350613 (Glycinocin F)

INCHI for NP0350613 (Glycinocin F)

Structure for NP0350613 (Glycinocin F)

3D Structure for NP0350613 (Glycinocin F)