NP-MRD: Showing NP-Card for Delftibactin F (NP0332729)

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Record Information

Version

2.0

Created at

2024-03-21 22:22:54 UTC

Updated at

2024-09-03 04:20:07 UTC

NP-MRD ID

NP0332729

Natural Product DOI

https://doi.org/10.57994/1990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delftibactin F

Description

Delftibactin F belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Delftibactin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212422222D          

 84 84  0  0  1  0            999 V2000
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   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 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
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 17 18  1  0  0  0  0
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M  END


  Mrv2104 03212422222D          

 84 84  0  0  1  0            999 V2000
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
 39 51  2  0  0  0  0
 35 52  1  0  0  0  0
 34 53  1  0  0  0  0
 33 54  2  0  0  0  0
 31 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 55 59  1  6  0  0  0
 30 60  2  0  0  0  0
 28 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  1  0  0  0
 27 64  2  0  0  0  0
 24 65  2  0  0  0  0
 22 66  2  0  0  0  0
 66 67  1  0  0  0  0
 21 68  2  0  0  0  0
 19 69  1  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  2  0  0  0  0
 72 75  1  0  0  0  0
 18 76  2  0  0  0  0
 16 77  1  0  0  0  0
 77 78  1  0  0  0  0
 15 79  2  0  0  0  0
  5 80  2  0  0  0  0
  3 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
  2 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=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/C52H90N14O18/c1-6-8-9-10-11-12-13-14-15-22-37(70)58-30(4)41(72)29(3)43(74)65-40(42(73)51(82)83)50(81)64-39(31(5)69)49(80)57-26-38(71)59-32(7-2)45(76)61-35(21-18-25-66(84)28-68)47(78)63-36(27-67)48(79)62-34(20-17-24-56-52(53)54)46(77)60-33-19-16-23-55-44(33)75/h7,28-31,33-36,39-42,67,69,72-73,84H,6,8-27H2,1-5H3,(H,55,75)(H,57,80)(H,58,70)(H,59,71)(H,60,77)(H,61,76)(H,62,79)(H,63,78)(H,64,81)(H,65,74)(H,82,83)(H4,53,54,56)/b32-7-/t29?,30-,31+,33-,34+,35+,36+,39-,40-,41?,42+/m0/s1

> <INCHI_KEY>
KVMIBGGPKNSKEK-OLADXMEKSA-N

> <FORMULA>
C52H90N14O18

> <MOLECULAR_WEIGHT>
1199.372

> <EXACT_MASS>
1198.655752114

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
124.55761613919961

> <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}-3-[(4S)-4-dodecanamido-3-hydroxy-2-methylpentanamido]-2-hydroxypropanoic acid

> <JCHEM_LOGP>
-7.51435289279589

> <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>
308.3621000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <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}-3-[(4S)-4-dodecanamido-3-hydroxy-2-methylpentanamido]-2-hydroxypropanoic 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  O   UNK     0      14.670 -17.710   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0     -16.004 -15.400   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -17.338 -17.710   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0     -14.670  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   84                                                  
CONECT    3    2    4   81                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   80                                                  
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   79                                                  
CONECT   16   15   17   77                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   76                                                  
CONECT   19   18   20   69                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   68                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   65                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   64                                                  
CONECT   28   27   29   61                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   60                                                  
CONECT   31   30   32   55                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   54                                                  
CONECT   34   33   35   53                                                  
CONECT   35   34   36   52                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   51                                                  
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                                                            
CONECT   51   39                                                            
CONECT   52   35                                                            
CONECT   53   34                                                            
CONECT   54   33                                                            
CONECT   55   31   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   55                                                            
CONECT   60   30                                                            
CONECT   61   28   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   27                                                            
CONECT   65   24                                                            
CONECT   66   22   67                                                       
CONECT   67   66                                                            
CONECT   68   21                                                            
CONECT   69   19   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76   18                                                            
CONECT   77   16   78                                                       
CONECT   78   77                                                            
CONECT   79   15                                                            
CONECT   80    5                                                            
CONECT   81    3   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83    2                                                       
MASTER        0    0    0    0    0    0    0    0   84    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₉₀N₁₄O₁₈

Average Mass

1199.3720 Da

Monoisotopic Mass

1198.65575 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}-3-[(4S)-4-dodecanamido-3-hydroxy-2-methylpentanamido]-2-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=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/C52H90N14O18/c1-6-8-9-10-11-12-13-14-15-22-37(70)58-30(4)41(72)29(3)43(74)65-40(42(73)51(82)83)50(81)64-39(31(5)69)49(80)57-26-38(71)59-32(7-2)45(76)61-35(21-18-25-66(84)28-68)47(78)63-36(27-67)48(79)62-34(20-17-24-56-52(53)54)46(77)60-33-19-16-23-55-44(33)75/h7,28-31,33-36,39-42,67,69,72-73,84H,6,8-27H2,1-5H3,(H,55,75)(H,57,80)(H,58,70)(H,59,71)(H,60,77)(H,61,76)(H,62,79)(H,63,78)(H,64,81)(H,65,74)(H,82,83)(H4,53,54,56)/b32-7-/t29?,30-,31+,33-,34+,35+,36+,39-,40-,41?,42+/m0/s1

InChI Key

KVMIBGGPKNSKEK-OLADXMEKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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_ 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

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Arginine or derivatives
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Piperidinone
Hydroxy fatty acid
Heterocyclic fatty acid
Delta-lactam
Branched fatty acid
Fatty acyl
Piperidine
N-acyl-amine
Monosaccharide
Hydroxy acid
Fatty amide
Alpha-hydroxy acid
Secondary alcohol
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-7.5	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	41	ChemAxon
Refractivity	308.36 m³·mol⁻¹	ChemAxon
Polarizability	124.56 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

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 Delftibactin F (NP0332729)

MOL for NP0332729 (Delftibactin F)

3D MOL for NP0332729 (Delftibactin F)

3D SDF for NP0332729 (Delftibactin F)

3D-SDF for NP0332729 (Delftibactin F)

PDB for NP0332729 (Delftibactin F)

3D PDB for NP0332729 (Delftibactin F)

SMILES for NP0332729 (Delftibactin F)

INCHI for NP0332729 (Delftibactin F)

Structure for NP0332729 (Delftibactin F)

3D Structure for NP0332729 (Delftibactin F)