NP-MRD: Showing NP-Card for Glenthmycin F (NP0331401)

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Record Information

Version

2.0

Created at

2022-12-23 12:09:32 UTC

Updated at

2024-09-03 04:15:39 UTC

NP-MRD ID

NP0331401

Natural Product DOI

https://doi.org/10.57994/0350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glenthmycin F

Description

Glenthmycin F was first documented in 2022 (PMID: 35640100).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232213092D          

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M  END


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M  END
> <DATABASE_ID>
NP0331401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C=C(C)[C@@]3([H])\C(C)=C\CCC(C)=C[C@]4([H])C=C([C@H](C)C[C@]44OC(=O)C(=C4O)C(=O)[C@@]3(C)[C@]1([H])[C@@H](C)CC[C@@H]2O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC(=O)C2=C(O)C=C(OC)C=C2C)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H60O14/c1-21-11-10-12-22(2)36-25(5)17-31-33(60-46-39(51)40(38(50)27(7)59-46)61-44(56)34-24(4)16-29(58-9)19-32(34)49)14-13-23(3)37(31)47(36,8)41(52)35-42(53)48(62-45(35)57)20-26(6)30(43(54)55)18-28(48)15-21/h12,15-19,23,26-28,31,33,36-40,46,49-51,53H,10-11,13-14,20H2,1-9H3,(H,54,55)/b21-15+,22-12+/t23-,26+,27+,28+,31+,33-,36+,37+,38+,39+,40+,46-,47+,48-/m0/s1

> <INCHI_KEY>
RBRGQIIUIRPTCU-PFXJEAIYSA-N

> <FORMULA>
C48H60O14

> <MOLECULAR_WEIGHT>
860.994

> <EXACT_MASS>
860.398306612

$$$$

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      10.088  -5.758   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.617  -4.191   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.052  -4.314   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.348  -2.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.871   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       5.840  -4.378   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       7.500  -1.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.708  -0.236   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.037  -0.814   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.257  -2.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.431  -1.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.695   1.401   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.163   2.344   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.163   2.019   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.048  -1.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.807   0.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.405   2.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.722   3.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.281   3.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.853   3.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.750   1.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.222   2.266   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.971   3.683   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.350   1.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.007  -0.283   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      12.879   0.765   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      12.535  -0.737   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.407   0.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.729  -1.504   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      13.884  -1.480   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      15.136  -1.331   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.792  -2.832   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.321  -3.286   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.280  -2.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.856  -3.539   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.693  -0.767   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.736  -1.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.242  -1.605   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.273  -2.749   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.797  -4.214   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.291  -4.535   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.260  -3.391   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.816  -5.999   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.828  -5.358   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.779  -2.429   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.255  -0.964   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.761  -0.644   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.237   0.821   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.743   1.142   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.774  -0.003   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.298  -1.467   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.792  -1.788   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.316  -3.253   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      28.280   0.318   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      28.755   1.783   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      23.206   1.965   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.224   0.180   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      19.718  -0.140   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0      10.239   1.516   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      11.182   4.720   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.117   1.061   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.733  -1.973   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.863  -0.830   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.064  -2.682   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.908  -1.285   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.770  -1.602   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   62                                             
CONECT    5    4    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16                                                       
CONECT   16   15   17   61                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   60                                                  
CONECT   21   20   22   28   59                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   28   30   34                                             
CONECT   28   27   21   29   65                                             
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   25   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   58                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40                                                            
CONECT   45   39   46                                                       
CONECT   46   45   47   57                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   50   55                                                       
CONECT   55   54                                                            
CONECT   56   48                                                            
CONECT   57   46                                                            
CONECT   58   38                                                            
CONECT   59   21                                                            
CONECT   60   20                                                            
CONECT   61   16                                                            
CONECT   62    4   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    2   65                                                  
CONECT   65   64   28   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₆₀O₁₄

Average Mass

860.9940 Da

Monoisotopic Mass

860.39831 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C=C(C)[C@@]3([H])\C(C)=C\CCC(C)=C[C@]4([H])C=C([C@H](C)C[C@]44OC(=O)C(=C4O)C(=O)[C@@]3(C)[C@]1([H])[C@@H](C)CC[C@@H]2O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC(=O)C2=C(O)C=C(OC)C=C2C)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C48H60O14/c1-21-11-10-12-22(2)36-25(5)17-31-33(60-46-39(51)40(38(50)27(7)59-46)61-44(56)34-24(4)16-29(58-9)19-32(34)49)14-13-23(3)37(31)47(36,8)41(52)35-42(53)48(62-45(35)57)20-26(6)30(43(54)55)18-28(48)15-21/h12,15-19,23,26-28,31,33,36-40,46,49-51,53H,10-11,13-14,20H2,1-9H3,(H,54,55)/b21-15+,22-12+/t23-,26+,27+,28+,31+,33-,36+,37+,38+,39+,40+,46-,47+,48-/m0/s1

InChI Key

RBRGQIIUIRPTCU-PFXJEAIYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	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. CMB-PB041		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 Glenthmycin F (NP0331401)

MOL for NP0331401 (Glenthmycin F)

3D MOL for NP0331401 (Glenthmycin F)

3D SDF for NP0331401 (Glenthmycin F)

3D-SDF for NP0331401 (Glenthmycin F)

PDB for NP0331401 (Glenthmycin F)

3D PDB for NP0331401 (Glenthmycin F)

SMILES for NP0331401 (Glenthmycin F)

INCHI for NP0331401 (Glenthmycin F)

Structure for NP0331401 (Glenthmycin F)

3D Structure for NP0331401 (Glenthmycin F)