NP-MRD: Showing NP-Card for Tolypocladamide F (NP0331418)

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Record Information

Version

2.0

Created at

2022-12-23 16:33:11 UTC

Updated at

2024-09-03 04:15:42 UTC

NP-MRD ID

NP0331418

Natural Product DOI

https://doi.org/10.57994/0367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tolypocladamide F

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232217332D          

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 16 93  2  0  0  0  0
  9 94  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C65H116N14O15/c1-16-18-19-20-21-22-23-26-51(84)75-64(13,14)61(94)79-33-24-25-47(79)57(90)72-46(36-40(7)8)56(89)77-65(15,17-2)60(93)74-43(28-31-49(67)82)52(85)70-44(29-32-50(68)83)55(88)76-63(11,12)59(92)78-62(9,10)58(91)73-42(27-30-48(66)81)53(86)71-45(35-39(5)6)54(87)69-41(37-80)34-38(3)4/h38-47,80H,16-37H2,1-15H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,69,87)(H,70,85)(H,71,86)(H,72,90)(H,73,91)(H,74,93)(H,75,84)(H,76,88)(H,77,89)(H,78,92)/t41-,42-,43-,44-,45-,46-,47-,65+/m0/s1

> <INCHI_KEY>
FZGKBBKUMCZUAD-XXJZHJPGSA-N

> <FORMULA>
C65H116N14O15

> <MOLECULAR_WEIGHT>
1333.726

> <EXACT_MASS>
1332.874459091

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
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HETATM   53  C   UNK     0       8.530 -37.347   0.000  0.00  0.00           C+0
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HETATM   56  C   UNK     0      12.593 -37.653   0.000  0.00  0.00           C+0
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HETATM   59  C   UNK     0      15.596 -40.407   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.832 -39.489   0.000  0.00  0.00           C+0
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HETATM   63  C   UNK     0      16.656 -37.959   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.892 -37.041   0.000  0.00  0.00           C+0
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HETATM   70  C   UNK     0      21.362 -39.266   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.057 -40.776   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      21.667 -37.757   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      22.872 -39.571   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      23.362 -41.031   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      24.872 -41.335   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      25.363 -42.795   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      26.872 -43.100   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      27.363 -44.560   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      28.873 -44.864   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      29.364 -46.324   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      30.873 -46.629   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      31.364 -48.088   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      32.874 -48.393   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      22.344 -42.186   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      18.834 -40.117   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      17.698 -39.093   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      12.416 -36.123   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      10.249 -40.609   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       5.047 -42.552   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       2.906 -37.429   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -0.460 -35.133   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -3.826 -32.836   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -9.027 -34.779   0.000  0.00  0.00           O+0
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CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   94                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   93                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   92                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   91                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   90                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42                                                       
CONECT   42   41   43   89                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   43   50                                                       
CONECT   50   49   51   88                                                  
CONECT   51   50   52   53   55                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   51   56                                                       
CONECT   56   55   57   87                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57   63                                                       
CONECT   63   62   64   86                                                  
CONECT   64   63   65   68                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   64   69                                                  
CONECT   69   68   70   85                                                  
CONECT   70   69   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   74                                                       
CONECT   74   73   75   84                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   74                                                            
CONECT   85   69                                                            
CONECT   86   63                                                            
CONECT   87   56                                                            
CONECT   88   50                                                            
CONECT   89   42                                                            
CONECT   90   34                                                            
CONECT   91   29                                                            
CONECT   92   24                                                            
CONECT   93   16                                                            
CONECT   94    9                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₅H₁₁₆N₁₄O₁₅

Average Mass

1333.7260 Da

Monoisotopic Mass

1332.87446 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C

InChI Identifier

InChI=1S/C65H116N14O15/c1-16-18-19-20-21-22-23-26-51(84)75-64(13,14)61(94)79-33-24-25-47(79)57(90)72-46(36-40(7)8)56(89)77-65(15,17-2)60(93)74-43(28-31-49(67)82)52(85)70-44(29-32-50(68)83)55(88)76-63(11,12)59(92)78-62(9,10)58(91)73-42(27-30-48(66)81)53(86)71-45(35-39(5)6)54(87)69-41(37-80)34-38(3)4/h38-47,80H,16-37H2,1-15H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,69,87)(H,70,85)(H,71,86)(H,72,90)(H,73,91)(H,74,93)(H,75,84)(H,76,88)(H,77,89)(H,78,92)/t41-,42-,43-,44-,45-,46-,47-,65+/m0/s1

InChI Key

FZGKBBKUMCZUAD-XXJZHJPGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dayani.sarathparakumge@nih.gov	Not Available	Not Available	2022-12-23	View Spectrum
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dayani.sarathparakumge@nih.gov	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	dayani.sarathparakumge@nih.gov	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dayani.sarathparakumge@nih.gov	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dayani.sarathparakumge@nih.gov	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dayani.sarathparakumge@nih.gov	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	dayani.sarathparakumge@nih.gov	Not Available	Not Available	2022-12-23	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 Tolypocladamide F (NP0331418)

MOL for NP0331418 (Tolypocladamide F)

3D MOL for NP0331418 (Tolypocladamide F)

3D SDF for NP0331418 (Tolypocladamide F)

3D-SDF for NP0331418 (Tolypocladamide F)

PDB for NP0331418 (Tolypocladamide F)

3D PDB for NP0331418 (Tolypocladamide F)

SMILES for NP0331418 (Tolypocladamide F)

INCHI for NP0331418 (Tolypocladamide F)

Structure for NP0331418 (Tolypocladamide F)

3D Structure for NP0331418 (Tolypocladamide F)