NP-MRD: Showing NP-Card for glycinocin E (NP0350612)

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Record Information

Version

2.0

Created at

2025-01-15 12:23:59 UTC

Updated at

2025-08-26 01:01:13 UTC

NP-MRD ID

NP0350612

Natural Product DOI

https://doi.org/10.57994/3590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glycinocin E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04142312322D          

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M  END


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    6.9419  -10.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -9.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359   -9.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359   -8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648   -8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938   -8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4083   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227   -8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5517   -8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5517   -9.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634  -18.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216  -19.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041  -19.3001    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  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 47  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 54 52  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  6  0  0  0
 58 59  1  0  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
 49 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 64 62  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 64 69  1  1  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  2  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
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
  9 85  1  1  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=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]2CCCCN2C(=O)[C@@H](CNC(=O)[C@@H]2CCCN2C1=O)NC(=O)[C@H](CC(O)=O)NC(=O)\C=C\CCCCCCCCC(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H90N12O18/c1-7-34(6)49-57(87)69-24-18-21-40(69)53(83)58-28-38(65-52(82)37(27-47(78)79)62-41(70)22-15-13-11-9-8-10-12-14-19-32(2)3)56(86)68-23-17-16-20-39(68)54(84)61-30-43(72)64-35(25-45(74)75)50(80)59-29-42(71)63-36(26-46(76)77)51(81)60-31-44(73)66-48(33(4)5)55(85)67-49/h15,22,32-40,48-49H,7-14,16-21,23-31H2,1-6H3,(H,58,83)(H,59,80)(H,60,81)(H,61,84)(H,62,70)(H,63,71)(H,64,72)(H,65,82)(H,66,73)(H,67,85)(H,74,75)(H,76,77)(H,78,79)/b22-15+/t34-,35-,36-,37-,38+,39+,40-,48+,49-/m0/s1

> <INCHI_KEY>
PLRAASHGFNQPBK-CTUFBHPMSA-N

> <FORMULA>
C57H90N12O18

> <MOLECULAR_WEIGHT>
1231.413

> <EXACT_MASS>
1230.649604106

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
130.3518560019065

> <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-methyltridec-2-enamido]propanoic acid

> <JCHEM_LOGP>
-2.227858576999999

> <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>
306.3911

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <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-methyltridec-2-enamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-APR-23         0                                  
HETATM    1  C   UNK     0       5.627 -35.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.664 -34.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.223 -33.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.746 -33.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.260 -32.157   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.967 -32.994   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.532 -33.553   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.944 -35.037   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.014 -33.812   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.525 -33.760   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.022 -33.399   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.532 -34.852   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.416 -32.745   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.649 -31.823   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -6.672 -30.671   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.921 -31.572   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.442 -29.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.847 -29.969   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.096 -29.068   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.940 -27.536   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -11.500 -29.699   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.928 -27.876   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -8.109 -26.347   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.649 -26.373   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.980 -24.812   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -7.543 -23.335   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.819 -21.977   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.098 -21.118   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.836 -20.791   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.915 -19.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.504 -18.209   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.013 -17.823   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.584 -17.111   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      -4.634 -19.828   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.263 -19.127   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.822 -17.692   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.779 -18.716   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -0.242 -18.612   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.284 -18.819   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.644 -17.322   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.737 -19.329   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.763 -17.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.109 -17.042   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.430 -17.835   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.404 -19.375   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.057 -20.122   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.191 -21.164   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.342 -20.141   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.092 -22.413   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.723 -23.818   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       7.059 -25.321   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       7.085 -26.860   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.619 -26.990   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.800 -28.374   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.336 -28.488   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.702 -29.984   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.392 -30.794   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       6.217 -29.799   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       5.358 -31.078   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.544 -32.061   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0       7.426 -21.643   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       8.759 -22.413   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.759 -23.953   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.093 -21.643   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.427 -22.413   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.760 -21.643   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.094 -22.413   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.760 -20.103   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      10.093 -20.103   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      11.427 -19.333   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      12.958 -19.172   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      11.427 -17.793   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.760 -17.023   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.760 -15.483   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      14.094 -14.713   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      15.428 -15.483   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.761 -14.713   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      18.095 -15.483   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      19.429 -14.713   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      20.762 -15.483   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      22.096 -14.713   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      23.430 -15.483   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      24.763 -14.713   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      23.430 -17.023   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.118 -35.349   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -1.160 -36.207   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.501 -36.027   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   59                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   85                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   54   59                                                  
CONECT   59   58    5   60                                                  
CONECT   60   59                                                            
CONECT   61   49   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   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                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85    9   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₀N₁₂O₁₈

Average Mass

1231.4130 Da

Monoisotopic Mass

1230.64960 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-methyltridec-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-methyltridec-2-enamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=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]2CCCCN2C(=O)[C@@H](CNC(=O)[C@@H]2CCCN2C1=O)NC(=O)[C@H](CC(O)=O)NC(=O)\C=C\CCCCCCCCC(C)C)C(C)C

InChI Identifier

InChI=1S/C57H90N12O18/c1-7-34(6)49-57(87)69-24-18-21-40(69)53(83)58-28-38(65-52(82)37(27-47(78)79)62-41(70)22-15-13-11-9-8-10-12-14-19-32(2)3)56(86)68-23-17-16-20-39(68)54(84)61-30-43(72)64-35(25-45(74)75)50(80)59-29-42(71)63-36(26-46(76)77)51(81)60-31-44(73)66-48(33(4)5)55(85)67-49/h15,22,32-40,48-49H,7-14,16-21,23-31H2,1-6H3,(H,58,83)(H,59,80)(H,60,81)(H,61,84)(H,62,70)(H,63,71)(H,64,72)(H,65,82)(H,66,73)(H,67,85)(H,74,75)(H,76,77)(H,78,79)/b22-15+/t34-,35-,36-,37-,38+,39+,40-,48+,49-/m0/s1

InChI Key

PLRAASHGFNQPBK-CTUFBHPMSA-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	-2.2	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	22	ChemAxon
Refractivity	306.39 m³·mol⁻¹	ChemAxon
Polarizability	130.35 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 E (NP0350612)

MOL for NP0350612 (glycinocin E)

3D MOL for NP0350612 (glycinocin E)

3D SDF for NP0350612 (glycinocin E)

3D-SDF for NP0350612 (glycinocin E)

PDB for NP0350612 (glycinocin E)

3D PDB for NP0350612 (glycinocin E)

SMILES for NP0350612 (glycinocin E)

INCHI for NP0350612 (glycinocin E)

Structure for NP0350612 (glycinocin E)

3D Structure for NP0350612 (glycinocin E)