NP-MRD: Showing NP-Card for Persicamidine B (NP0331339)

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Record Information

Version

1.0

Created at

2022-12-22 20:32:45 UTC

Updated at

2024-04-19 09:38:00 UTC

NP-MRD ID

NP0331339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Persicamidine B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311172210302D          

 57 65  0  0  1  0            999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0331339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O[C@H]2C[C@](C)(CO)[C@@H]3CC[C@@]4(C)[C@@H]5CC[C@@H]6[C@H](CC(=O)[C@]7(C)C8=COC(NC(C)C)=N[C@]8(C)[C@@H](O)[C@@H]8O[C@]678)[C@@]5(C)CC[C@@H]4[C@@]3(C)[C@@H]2O)O[C@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N2O10/c1-22(2)46-38-47-44(9)31(20-54-38)43(8)32(49)17-25-24(45(43)37(57-45)36(44)52)11-12-29-40(25,5)15-14-30-41(29,6)16-13-28-39(4,21-48)19-27(35(51)42(28,30)7)56-33-18-26(53-10)34(50)23(3)55-33/h20,22-30,33-37,48,50-52H,11-19,21H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27+,28+,29-,30+,33+,34-,35-,36+,37+,39-,40-,41+,42+,43+,44+,45+/m1/s1

> <INCHI_KEY>
DKOWEJRGJULPQA-VQLSWYHSSA-N

> <FORMULA>
C45H70N2O10

> <MOLECULAR_WEIGHT>
799.059

> <EXACT_MASS>
798.503046462

$$$$

HEADER    PROTEIN                                 17-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-NOV-22         0                                  
HETATM    1  C   UNK     0      20.226  -4.565   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.686  -4.565   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.916  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.376  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.606  -1.897   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.066  -1.897   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.296  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.066   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.296   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.743   2.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.029   3.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.209   4.610   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.756   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.986   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.446   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.676   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.906   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.136   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.366   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.826   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.056   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.826   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.746   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.976  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.874   0.770   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -4.414   0.770   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.184   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.724   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.414   3.437   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -2.104   2.104   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.564   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.564   4.771   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.746   3.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.366   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.446   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.986   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.216  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.756  -0.564   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.376  -0.564   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.916  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.686   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.686  -1.897   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.226  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14   49                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   48                                             
CONECT   17   16                                                            
CONECT   18   16   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   43                                             
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   28   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41   43                                                       
CONECT   43   42   21   26   41                                             
CONECT   44   22   18   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   16   49                                                  
CONECT   49   48   13   50   51                                             
CONECT   50   49                                                            
CONECT   51   49    7   52                                                  
CONECT   52   51                                                            
CONECT   53    5   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₀N₂O₁₀

Average Mass

799.0590 Da

Monoisotopic Mass

798.50305 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O[C@H]2C[C@](C)(CO)[C@@H]3CC[C@@]4(C)[C@@H]5CC[C@@H]6[C@H](CC(=O)[C@]7(C)C8=COC(NC(C)C)=N[C@]8(C)[C@@H](O)[C@@H]8O[C@]678)[C@@]5(C)CC[C@@H]4[C@@]3(C)[C@@H]2O)O[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C45H70N2O10/c1-22(2)46-38-47-44(9)31(20-54-38)43(8)32(49)17-25-24(45(43)37(57-45)36(44)52)11-12-29-40(25,5)15-14-30-41(29,6)16-13-28-39(4,21-48)19-27(35(51)42(28,30)7)56-33-18-26(53-10)34(50)23(3)55-33/h20,22-30,33-37,48,50-52H,11-19,21H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27+,28+,29-,30+,33+,34-,35-,36+,37+,39-,40-,41+,42+,43+,44+,45+/m1/s1

InChI Key

DKOWEJRGJULPQA-VQLSWYHSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 176 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 176 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2022-12-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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 Persicamidine B (NP0331339)

MOL for NP0331339 (Persicamidine B)

3D MOL for NP0331339 (Persicamidine B)

3D SDF for NP0331339 (Persicamidine B)

3D-SDF for NP0331339 (Persicamidine B)

PDB for NP0331339 (Persicamidine B)

3D PDB for NP0331339 (Persicamidine B)

SMILES for NP0331339 (Persicamidine B)

INCHI for NP0331339 (Persicamidine B)

Structure for NP0331339 (Persicamidine B)

3D Structure for NP0331339 (Persicamidine B)