NP-MRD: Showing NP-Card for Aeruginosin KT718 (NP0354112)

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Record Information

Version

2.0

Created at

2026-06-16 17:03:23 UTC

Updated at

2026-06-17 01:00:40 UTC

NP-MRD ID

NP0354112

Natural Product DOI

https://doi.org/10.57994/8681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin KT718

Description

Aeruginosin KT718 was first documented in 2024 (PMID: 39330270).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01052316092D          

 50 53  0  0  1  0            999 V2000
   -8.9201   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2621   -2.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3642   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7062   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8703   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 47  2  0  0  0  0
  9 48  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
  2 50  1  0  0  0  0
M  CHG  2  33   1  43  -1
M  END


  Mrv2104 01052316092D          

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   -1.2450   -0.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.8442   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
  2 50  1  0  0  0  0
M  CHG  2  33   1  43  -1
M  END
> <DATABASE_ID>
NP0354112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=[NH2+])NCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@H](C[C@@H]2N1C(=O)[C@H](CCC1=CC=C(O)C=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1)OS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N6O10S/c34-33(35)37-16-2-1-15-36-30(43)28-18-22-8-13-25(49-50(46,47)48)19-27(22)39(28)32(45)26(14-7-20-3-9-23(40)10-4-20)38-31(44)29(42)17-21-5-11-24(41)12-6-21/h3-6,9-12,22,25-29,40-42H,1-2,7-8,13-19H2,(H,36,43)(H,38,44)(H4,34,35,37)(H,46,47,48)/t22-,25+,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
QKUMBJGYXIVXAV-NRYOYCCCSA-N

> <FORMULA>
C33H46N6O10S

> <MOLECULAR_WEIGHT>
718.82

> <EXACT_MASS>
718.299612879

$$$$

HEADER    PROTEIN                                 05-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-23         0                                  
HETATM    1  O   UNK     0     -16.651  -5.411   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -15.423  -4.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.613  -2.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.385  -2.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.966  -2.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.738  -1.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.319  -2.293   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.129  -3.821   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.091  -1.364   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.673  -1.963   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.444  -1.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.635   0.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.054   1.093   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.244   2.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.663   3.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.853   4.748   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.625   5.678   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.816   7.206   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.206   5.078   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.016   3.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.026  -1.633   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.798  -0.704   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.324  -1.152   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.820  -2.607   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.828  -3.771   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.324  -5.226   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.812  -5.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.196  -4.353   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.709  -4.644   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.717  -3.480   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.229  -3.771   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.237  -2.607   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       4.733  -5.226   0.000  0.00  0.00           N+1
HETATM   34  O   UNK     0      -0.308  -2.898   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.443   0.111   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.372   1.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.827   0.836   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.991   1.844   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.700   3.356   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.864   4.364   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      -5.573   5.876   0.000  0.00  0.00           S+0
HETATM   42  O   UNK     0      -4.061   5.585   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.086   6.167   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      -5.282   7.389   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.245   3.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.081   2.852   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.835  -3.161   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.282   0.164   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -12.776  -4.151   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.004  -5.081   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   11   22   47                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   24                                                            
CONECT   35   23   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   22   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39   46                                                       
CONECT   46   45   36                                                       
CONECT   47   21                                                            
CONECT   48    9                                                            
CONECT   49    5   50                                                       
CONECT   50   49    2                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆N₆O₁₀S

Average Mass

718.8200 Da

Monoisotopic Mass

718.29961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC(=[NH2+])NCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@H](C[C@@H]2N1C(=O)[C@H](CCC1=CC=C(O)C=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1)OS([O-])(=O)=O

InChI Identifier

InChI=1S/C33H46N6O10S/c34-33(35)37-16-2-1-15-36-30(43)28-18-22-8-13-25(49-50(46,47)48)19-27(22)39(28)32(45)26(14-7-20-3-9-23(40)10-4-20)38-31(44)29(42)17-21-5-11-24(41)12-6-21/h3-6,9-12,22,25-29,40-42H,1-2,7-8,13-19H2,(H,36,43)(H,38,44)(H4,34,35,37)(H,46,47,48)/t22-,25+,26-,27-,28-,29-/m0/s1

InChI Key

QKUMBJGYXIVXAV-NRYOYCCCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Tel Aviv University	Shmuel Carmeli	2026-06-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Tel Aviv University	Shmuel Carmeli	2026-06-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	Tel Aviv University	Shmuel Carmeli	2026-06-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Tel Aviv University	Shmuel Carmeli	2026-06-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Tel Aviv University	Shmuel Carmeli	2026-06-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	Tel Aviv University	Shmuel Carmeli	2026-06-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Tel Aviv University	Shmuel Carmeli	2026-06-16	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microcystis spp. IL-444		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

External Links

Not Available

References

General References

Showing NP-Card for Aeruginosin KT718 (NP0354112)

MOL for NP0354112 (Aeruginosin KT718)

3D MOL for NP0354112 (Aeruginosin KT718)

3D SDF for NP0354112 (Aeruginosin KT718)

3D-SDF for NP0354112 (Aeruginosin KT718)

PDB for NP0354112 (Aeruginosin KT718)

3D PDB for NP0354112 (Aeruginosin KT718)

SMILES for NP0354112 (Aeruginosin KT718)

INCHI for NP0354112 (Aeruginosin KT718)

Structure for NP0354112 (Aeruginosin KT718)

3D Structure for NP0354112 (Aeruginosin KT718)