Showing metabocard for Polymyxin B6 (MMDBc0018488)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:40:16 UTC
Update Date2022-08-31 06:43:53 UTC
Metabolite IDMMDBc0018488
Metabolite Identification
Common NamePolymyxin B6
DescriptionPolymyxin B6 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Polymyxin B6 is a moderately acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb24304e98>


  Mrv1652305152110402D          

 86 87  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb24304e98>

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3D SDF for #<Metabolite:0x00007fdb24304e98>

  Mrv1652305152110402D          

 86 87  0  0  0  0            999 V2000
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   -0.7824    3.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    9.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    7.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    5.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    4.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    4.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    6.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    5.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9692    8.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    7.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    2.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    6.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 27  1  0  0  0  0
 31  4  1  0  0  0  0
 31  7  1  0  0  0  0
 31 13  1  0  0  0  0
 32  5  1  0  0  0  0
 33  6  1  0  0  0  0
 34 11  2  0  0  0  0
 34 12  1  0  0  0  0
 34 28  1  0  0  0  0
 35 14  1  0  0  0  0
 35 29  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 37  1  0  0  0  0
 48 39  1  0  0  0  0
 49 38  1  0  0  0  0
 50 41  1  0  0  0  0
 51 36  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
 55 45  1  0  0  0  0
 56 46  1  0  0  0  0
 57 21  1  0  0  0  0
 58 22  1  0  0  0  0
 59 23  1  0  0  0  0
 60 24  1  0  0  0  0
 61 25  1  0  0  0  0
 62 26  1  4  0  0  0
 62 55  2  0  0  0  0
 63 36  1  4  0  0  0
 63 44  2  0  0  0  0
 64 38  1  4  0  0  0
 64 50  2  0  0  0  0
 65 40  1  4  0  0  0
 65 47  2  0  0  0  0
 66 37  1  4  0  0  0
 66 53  2  0  0  0  0
 67 41  1  4  0  0  0
 67 48  2  0  0  0  0
 68 39  1  4  0  0  0
 68 56  2  0  0  0  0
 69 42  1  4  0  0  0
 69 54  2  0  0  0  0
 70 43  1  4  0  0  0
 70 49  2  0  0  0  0
 71 45  1  4  0  0  0
 71 52  2  0  0  0  0
 72 46  1  4  0  0  0
 72 51  2  0  0  0  0
 73 32  1  0  0  0  0
 74 33  1  0  0  0  0
 75 35  1  0  0  0  0
 76 44  1  0  0  0  0
 77 47  1  0  0  0  0
 78 48  1  0  0  0  0
 79 49  1  0  0  0  0
 80 50  1  0  0  0  0
 81 51  1  0  0  0  0
 82 52  1  0  0  0  0
 83 53  1  0  0  0  0
 84 54  1  0  0  0  0
 85 55  1  0  0  0  0
 86 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018488

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)CCC(O)CC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)

> <INCHI_KEY>
VXKUKGSGMZZTDI-UHFFFAOYSA-N

> <FORMULA>
C56H98N16O14

> <MOLECULAR_WEIGHT>
1219.498

> <EXACT_MASS>
1218.7448419

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
184

> <JCHEM_AVERAGE_POLARIZABILITY>
130.2235894882421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.5356637220000009

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.076091090236217

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6560007564766646

> <JCHEM_POLAR_SURFACE_AREA>
549.2800000000003

> <JCHEM_REFRACTIVITY>
320.4696999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb24304e98>
Download
PDB for #<Metabolite:0x00007fdb24304e98>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -9.463  16.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.427  19.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.387  20.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.795  14.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.028   4.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.207   6.841   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.129  16.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.324  19.888   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.792  19.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.229  18.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.166  18.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.602  17.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.461  16.851   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.128  16.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.128  11.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.755  12.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.660  12.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.874  11.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.344   8.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.036   7.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.461  12.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.660  11.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.129  12.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.208  12.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.876   8.192   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.543   7.300   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.666  17.557   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.444  15.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.460  16.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.760  18.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.795  16.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.655   6.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.127   7.611   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.071  17.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.794  16.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.794  12.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.223  12.252   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.565  11.447   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.874   9.921   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.439   9.277   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.875   9.151   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.039  16.151   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.350  14.422   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.460  14.541   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.749   7.548   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.127   9.151   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.597  10.845   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.208   9.151   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.192  12.854   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.282   9.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.460  11.461   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.907   9.116   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.944  14.905   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.881  14.583   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.123   6.142   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.207   9.921   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.795  11.461   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      23.192  11.328   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       8.223  13.778   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.208  13.771   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      19.781   6.947   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      10.591   5.981   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -2.794  13.771   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      10.034  11.286   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      17.065  10.684   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      18.318  13.498   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       6.542   9.921   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       2.541   9.151   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      16.508  15.990   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      13.723  13.015   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      14.281   7.709   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -1.460   9.921   0.000  0.00  0.00           N+0
HETATM   73  O   UNK     0      15.186   6.464   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.460   6.841   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.794  18.391   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.127  13.771   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      19.502   9.599   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       5.208   7.611   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      11.287  14.100   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      10.347   8.665   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.127  12.231   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      14.002  10.362   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      20.476  15.066   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.786  13.337   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      12.123   4.602   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.207  11.461   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7    1   31                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   34                                                       
CONECT   12   10   34                                                       
CONECT   13   14   31                                                       
CONECT   14   13   35                                                       
CONECT   15   21   36                                                       
CONECT   16   22   37                                                       
CONECT   17   23   38                                                       
CONECT   18   24   39                                                       
CONECT   19   25   40                                                       
CONECT   20   26   41                                                       
CONECT   21   15   57                                                       
CONECT   22   16   58                                                       
CONECT   23   17   59                                                       
CONECT   24   18   60                                                       
CONECT   25   19   61                                                       
CONECT   26   20   62                                                       
CONECT   27   30   42                                                       
CONECT   28   34   43                                                       
CONECT   29   35   44                                                       
CONECT   30    2    3   27                                                  
CONECT   31    4    7   13                                                  
CONECT   32    5   45   73                                                  
CONECT   33    6   46   74                                                  
CONECT   34   11   12   28                                                  
CONECT   35   14   29   75                                                  
CONECT   36   15   51   63                                                  
CONECT   37   16   47   66                                                  
CONECT   38   17   49   64                                                  
CONECT   39   18   48   68                                                  
CONECT   40   19   52   65                                                  
CONECT   41   20   50   67                                                  
CONECT   42   27   53   69                                                  
CONECT   43   28   54   70                                                  
CONECT   44   29   63   76                                                  
CONECT   45   32   55   71                                                  
CONECT   46   33   56   72                                                  
CONECT   47   37   65   77                                                  
CONECT   48   39   67   78                                                  
CONECT   49   38   70   79                                                  
CONECT   50   41   64   80                                                  
CONECT   51   36   72   81                                                  
CONECT   52   40   71   82                                                  
CONECT   53   42   66   83                                                  
CONECT   54   43   69   84                                                  
CONECT   55   45   62   85                                                  
CONECT   56   46   68   86                                                  
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26   55                                                       
CONECT   63   36   44                                                       
CONECT   64   38   50                                                       
CONECT   65   40   47                                                       
CONECT   66   37   53                                                       
CONECT   67   41   48                                                       
CONECT   68   39   56                                                       
CONECT   69   42   54                                                       
CONECT   70   43   49                                                       
CONECT   71   45   52                                                       
CONECT   72   46   51                                                       
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   44                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   49                                                            
CONECT   80   50                                                            
CONECT   81   51                                                            
CONECT   82   52                                                            
CONECT   83   53                                                            
CONECT   84   54                                                            
CONECT   85   55                                                            
CONECT   86   56                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

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3D PDB for #<Metabolite:0x00007fdb24304e98>
Download
SMILES for #<Metabolite:0x00007fdb24304e98>
CCC(C)CCC(O)CC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O
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INCHI for #<Metabolite:0x00007fdb24304e98>
InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)
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SynonymsNot Available
Molecular FormulaC56H98N16O14
Average Mass1219.498
Monoisotopic Mass1218.7448419
IUPAC NameN-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid
Traditional NameN-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CCC(O)CC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O
InChI Identifier
InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)
InChI KeyVXKUKGSGMZZTDI-UHFFFAOYSA-N