NP-MRD: Showing NP-Card for Pseudonochelin (NP0331364)

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Record Information

Version

2.0

Created at

2022-12-23 04:01:26 UTC

Updated at

2024-09-03 04:15:32 UTC

NP-MRD ID

NP0331364

Natural Product DOI

https://doi.org/10.57994/0302

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudonochelin

Description

Pseudonochelin was first documented in 2022 (PMID: 35649263).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232205012D          

 52 54  0  0  0  0            999 V2000
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   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 35 52  1  0  0  0  0
M  END


  Mrv1652312232205012D          

 52 54  0  0  0  0            999 V2000
   -0.1830   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3907   -3.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8196   -3.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8196   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631   -2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6775   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2486   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7906   -1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)NC(CCCN(O)C(=O)C(CO)NC(=O)CCNC(=O)C1COC(=N1)C1=CC(NC(=O)C(C)C)=CC=C1O)C(=O)NC1CCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N8O12/c1-17(2)26(44)34-18-7-8-24(42)19(13-18)29-37-23(15-51-29)27(45)32-10-9-25(43)35-22(14-40)31(48)39(50)11-3-5-20(33-16-41)28(46)36-21-6-4-12-38(49)30(21)47/h7-8,13,16-17,20-23,40,42,49-50H,3-6,9-12,14-15H2,1-2H3,(H,32,45)(H,33,41)(H,34,44)(H,35,43)(H,36,46)

> <INCHI_KEY>
ODLIZTVOAAHKDT-UHFFFAOYSA-N

> <FORMULA>
C31H44N8O12

> <MOLECULAR_WEIGHT>
720.737

> <EXACT_MASS>
720.307868889

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  O   UNK     0      -0.342  -7.466   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.992  -5.156   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.326  -5.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.660  -5.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.993  -5.926   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.327  -5.156   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.661  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.994  -5.156   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.328  -5.926   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.662  -5.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.995  -5.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.329  -5.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.663  -5.926   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      15.663  -7.466   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      16.996  -8.236   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      18.330  -7.466   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      16.996  -9.776   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.996  -5.156   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      18.330  -5.926   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      19.664  -5.156   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.664  -3.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.997  -2.846   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.331  -3.616   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      22.331  -5.156   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      23.665  -5.926   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.997  -5.926   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.997  -7.466   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.996  -3.616   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.328  -7.466   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.994  -3.616   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.661  -7.466   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.994  -8.236   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.993  -7.466   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.675  -5.156   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -3.082  -5.782   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.113  -4.638   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.644  -4.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.270  -6.205   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.802  -6.366   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -8.428  -7.773   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.523  -9.019   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.150 -10.426   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.244 -11.672   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.681 -10.587   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.992  -8.858   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.707  -5.121   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.081  -3.714   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.549  -3.553   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.923  -2.146   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.343  -3.304   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.836  -3.624   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27                                                            
CONECT   29   19                                                            
CONECT   30   10                                                            
CONECT   31    9                                                            
CONECT   32    8   33                                                       
CONECT   33   32                                                            
CONECT   34    6                                                            
CONECT   35    2   36   52                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   51                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42                                                            
CONECT   47   40   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   38   50                                                  
CONECT   50   49                                                            
CONECT   51   37   52                                                       
CONECT   52   51   35                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄N₈O₁₂

Average Mass

720.7370 Da

Monoisotopic Mass

720.30787 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C(=O)NC(CCCN(O)C(=O)C(CO)NC(=O)CCNC(=O)C1COC(=N1)C1=CC(NC(=O)C(C)C)=CC=C1O)C(=O)NC1CCCN(O)C1=O

InChI Identifier

InChI=1S/C31H44N8O12/c1-17(2)26(44)34-18-7-8-24(42)19(13-18)29-37-23(15-51-29)27(45)32-10-9-25(43)35-22(14-40)31(48)39(50)11-3-5-20(33-16-41)28(46)36-21-6-4-12-38(49)30(21)47/h7-8,13,16-17,20-23,40,42,49-50H,3-6,9-12,14-15H2,1-2H3,(H,32,45)(H,33,41)(H,34,44)(H,35,43)(H,36,46)

InChI Key

ODLIZTVOAAHKDT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2024-05-12	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	fzhang83@whu.edu.cn	Not Available	Not Available	2022-12-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		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

Not Available

Showing NP-Card for Pseudonochelin (NP0331364)

MOL for NP0331364 (Pseudonochelin)

3D MOL for NP0331364 (Pseudonochelin)

3D SDF for NP0331364 (Pseudonochelin)

3D-SDF for NP0331364 (Pseudonochelin)

PDB for NP0331364 (Pseudonochelin)

3D PDB for NP0331364 (Pseudonochelin)

SMILES for NP0331364 (Pseudonochelin)

INCHI for NP0331364 (Pseudonochelin)

Structure for NP0331364 (Pseudonochelin)

3D Structure for NP0331364 (Pseudonochelin)