NP-MRD: Showing NP-Card for Delftibactin D (NP0332727)

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Record Information

Version

2.0

Created at

2024-03-21 22:16:50 UTC

Updated at

2024-09-03 04:20:07 UTC

NP-MRD ID

NP0332727

Natural Product DOI

https://doi.org/10.57994/1988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delftibactin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212422172D          

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M  END


  Mrv2104 03212422172D          

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   -8.5737   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 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  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  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
 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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  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
 39 53  2  0  0  0  0
 35 54  1  0  0  0  0
 34 55  1  0  0  0  0
 33 56  2  0  0  0  0
 31 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 57 61  1  6  0  0  0
 30 62  2  0  0  0  0
 28 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  1  0  0  0
 27 66  2  0  0  0  0
 24 67  2  0  0  0  0
 22 68  2  0  0  0  0
 68 69  1  0  0  0  0
 21 70  2  0  0  0  0
 19 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  2  0  0  0  0
 74 77  1  0  0  0  0
 18 78  2  0  0  0  0
 16 79  1  0  0  0  0
 79 80  1  0  0  0  0
 15 81  2  0  0  0  0
  5 82  2  0  0  0  0
  3 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
  2 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)N[C@@H](C)C(O)C(C)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H94N14O18/c1-6-8-9-10-11-12-13-14-15-16-17-24-39(72)60-32(4)43(74)31(3)45(76)67-42(44(75)53(84)85)52(83)66-41(33(5)71)51(82)59-28-40(73)61-34(7-2)47(78)63-37(23-20-27-68(86)30-70)49(80)65-38(29-69)50(81)64-36(22-19-26-58-54(55)56)48(79)62-35-21-18-25-57-46(35)77/h7,30-33,35-38,41-44,69,71,74-75,86H,6,8-29H2,1-5H3,(H,57,77)(H,59,82)(H,60,72)(H,61,73)(H,62,79)(H,63,78)(H,64,81)(H,65,80)(H,66,83)(H,67,76)(H,84,85)(H4,55,56,58)/b34-7-/t31?,32-,33+,35-,36+,37+,38+,41-,42-,43?,44+/m0/s1

> <INCHI_KEY>
XLPLSLRXQUBWRG-XEWAGSCGSA-N

> <FORMULA>
C54H94N14O18

> <MOLECULAR_WEIGHT>
1227.426

> <EXACT_MASS>
1226.687052243

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
128.88912558273347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-tetradecanamidopentanamido]propanoic acid

> <JCHEM_LOGP>
-6.625215562795891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.510573178451958

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2937381690931278

> <JCHEM_PKA_STRONGEST_BASIC>
11.276700506244318

> <JCHEM_POLAR_SURFACE_AREA>
511.65999999999997

> <JCHEM_REFRACTIVITY>
317.56410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-tetradecanamidopentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -16.004  -6.160   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -17.338 -13.090   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -18.672 -15.400   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0     -20.005 -13.090   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0     -13.337  -9.240   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -12.003 -13.090   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.335 -15.400   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.667 -15.400   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.668 -16.170   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.337 -15.400   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.674 -15.400   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.341 -15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.008 -15.400   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.670 -17.710   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0     -16.004 -15.400   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -17.338 -17.710   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0     -14.670  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   86                                                  
CONECT    3    2    4   83                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   82                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16   81                                                  
CONECT   16   15   17   79                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   78                                                  
CONECT   19   18   20   71                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   70                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   67                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   66                                                  
CONECT   28   27   29   63                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   62                                                  
CONECT   31   30   32   57                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   56                                                  
CONECT   34   33   35   55                                                  
CONECT   35   34   36   54                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   53                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   39                                                            
CONECT   54   35                                                            
CONECT   55   34                                                            
CONECT   56   33                                                            
CONECT   57   31   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   30                                                            
CONECT   63   28   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   27                                                            
CONECT   67   24                                                            
CONECT   68   22   69                                                       
CONECT   69   68                                                            
CONECT   70   21                                                            
CONECT   71   19   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   74   76                                                       
CONECT   76   75                                                            
CONECT   77   74                                                            
CONECT   78   18                                                            
CONECT   79   16   80                                                       
CONECT   80   79                                                            
CONECT   81   15                                                            
CONECT   82    5                                                            
CONECT   83    3   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85    2                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₄N₁₄O₁₈

Average Mass

1227.4260 Da

Monoisotopic Mass

1226.68705 Da

IUPAC Name

(2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-tetradecanamidopentanamido]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)N[C@@H](C)C(O)C(C)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC1=O

InChI Identifier

InChI=1S/C54H94N14O18/c1-6-8-9-10-11-12-13-14-15-16-17-24-39(72)60-32(4)43(74)31(3)45(76)67-42(44(75)53(84)85)52(83)66-41(33(5)71)51(82)59-28-40(73)61-34(7-2)47(78)63-37(23-20-27-68(86)30-70)49(80)65-38(29-69)50(81)64-36(22-19-26-58-54(55)56)48(79)62-35-21-18-25-57-46(35)77/h7,30-33,35-38,41-44,69,71,74-75,86H,6,8-29H2,1-5H3,(H,57,77)(H,59,82)(H,60,72)(H,61,73)(H,62,79)(H,63,78)(H,64,81)(H,65,80)(H,66,83)(H,67,76)(H,84,85)(H4,55,56,58)/b34-7-/t31?,32-,33+,35-,36+,37+,38+,41-,42-,43?,44+/m0/s1

InChI Key

XLPLSLRXQUBWRG-XEWAGSCGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	boudreau@olemiss.edu	Ole Miss School of Pharmacy	Paul Boudreau	2024-03-21	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	boudreau@olemiss.edu	Ole Miss School of Pharmacy	Paul Boudreau	2024-03-21	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	boudreau@olemiss.edu	Ole Miss School of Pharmacy	Paul Boudreau	2024-03-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.09450081, CD₃OD, simulated)	boudreau@olemiss.edu	Ole Miss School of Pharmacy	Paul Boudreau	2024-03-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
lacustris DSM 21246		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	-6.6	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	11.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	511.66 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	317.56 m³·mol⁻¹	ChemAxon
Polarizability	128.89 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Not Available

Showing NP-Card for Delftibactin D (NP0332727)

MOL for NP0332727 (Delftibactin D)

3D MOL for NP0332727 (Delftibactin D)

3D SDF for NP0332727 (Delftibactin D)

3D-SDF for NP0332727 (Delftibactin D)

PDB for NP0332727 (Delftibactin D)

3D PDB for NP0332727 (Delftibactin D)

SMILES for NP0332727 (Delftibactin D)

INCHI for NP0332727 (Delftibactin D)

Structure for NP0332727 (Delftibactin D)

3D Structure for NP0332727 (Delftibactin D)