NP-MRD: Showing NP-Card for Glenthmycin B (NP0331394)

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Record Information

Version

2.0

Created at

2022-12-23 12:06:30 UTC

Updated at

2024-09-03 04:15:38 UTC

NP-MRD ID

NP0331394

Natural Product DOI

https://doi.org/10.57994/0343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glenthmycin B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232213062D          

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M  END


  Mrv1652312232213062D          

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M  END
> <DATABASE_ID>
NP0331394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C=C(C)[C@@]3([H])C(C)=CCC\C(C)=C/[C@]4(C)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](NC(=O)C2=C(O)C=C(OC)C=C2C)[C@@](C)(O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H65NO13/c1-23-13-12-14-24(2)37-27(5)18-31-34(63-46-42(55)49(10,60)39(29(7)62-46)51-43(56)35-26(4)17-30(61-11)19-33(35)52)16-15-25(3)38(31)48(37,9)40(53)36-41(54)50(64-45(36)59)21-28(6)32(44(57)58)22-47(50,8)20-23/h14,17-20,22,25,28-29,31,34,37-39,42,46,52,54-55,60H,12-13,15-16,21H2,1-11H3,(H,51,56)(H,57,58)/b23-20-,24-14-/t25-,28+,29+,31+,34-,37+,38+,39+,42-,46-,47+,48+,49+,50+/m0/s1

> <INCHI_KEY>
KANPTSQTXUUWJP-YDRDFEPFSA-N

> <FORMULA>
C50H65NO13

> <MOLECULAR_WEIGHT>
888.064

> <EXACT_MASS>
887.445591157

$$$$

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       8.213  -5.354   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.541  -3.536   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.062  -2.847   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.404  -2.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.663  -0.942   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.044   0.844   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.907  -1.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.773   0.281   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.204   2.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.310   3.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.319   4.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.744   4.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.351   4.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.712   3.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.022   2.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.199   3.628   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.221   0.983   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      11.758   1.465   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      14.716   0.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.117   1.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.146  -0.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.080  -1.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.510  -3.454   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.098  -3.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.436  -5.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.905  -5.761   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.039  -4.718   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.241  -7.264   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.663  -6.672   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.070  -8.561   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.107  -8.306   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      17.443  -9.809   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.309 -10.851   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.645 -12.354   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.114 -12.815   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.248 -11.772   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.450 -14.318   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.316 -15.360   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.652 -16.863   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.518 -17.905   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.847 -14.899   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.511 -13.396   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.041 -12.935   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.839 -10.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.638  -7.845   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.504  -8.887   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.302  -6.342   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.444  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.949  -4.198   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.305  -2.681   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.098  -1.543   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      13.015  -3.087   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      12.585  -1.608   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      13.651  -0.496   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      12.155  -0.129   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.025  -1.300   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.217  -2.448   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.736  -1.870   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.105   0.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.821  -1.341   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.721  -1.543   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.562  -3.698   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.093  -4.659   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.600  -5.139   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.308   0.138   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.013   0.312   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.994   0.707   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    7                                                       
CONECT    4    2    5   56                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    3    8   67                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   55                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   52   53                                             
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   47                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   34   43                                                  
CONECT   43   42                                                            
CONECT   44   33                                                            
CONECT   45   31   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   25                                                       
CONECT   48   23   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50                                                            
CONECT   52   22                                                            
CONECT   53   22   50   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   17   56   58                                             
CONECT   56   55    4   57                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59    8                                                            
CONECT   60    8   61                                                       
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   61   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    7                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₅NO₁₃

Average Mass

888.0640 Da

Monoisotopic Mass

887.44559 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)=CCC\C(C)=C/[C@]4(C)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](NC(=O)C2=C(O)C=C(OC)C=C2C)[C@@](C)(O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C50H65NO13/c1-23-13-12-14-24(2)37-27(5)18-31-34(63-46-42(55)49(10,60)39(29(7)62-46)51-43(56)35-26(4)17-30(61-11)19-33(35)52)16-15-25(3)38(31)48(37,9)40(53)36-41(54)50(64-45(36)59)21-28(6)32(44(57)58)22-47(50,8)20-23/h14,17-20,22,25,28-29,31,34,37-39,42,46,52,54-55,60H,12-13,15-16,21H2,1-11H3,(H,51,56)(H,57,58)/b23-20-,24-14-/t25-,28+,29+,31+,34-,37+,38+,39+,42-,46-,47+,48+,49+,50+/m0/s1

InChI Key

KANPTSQTXUUWJP-YDRDFEPFSA-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
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	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
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
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
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	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
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

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 B (NP0331394)

MOL for NP0331394 (Glenthmycin B)

3D MOL for NP0331394 (Glenthmycin B)

3D SDF for NP0331394 (Glenthmycin B)

3D-SDF for NP0331394 (Glenthmycin B)

PDB for NP0331394 (Glenthmycin B)

3D PDB for NP0331394 (Glenthmycin B)

SMILES for NP0331394 (Glenthmycin B)

INCHI for NP0331394 (Glenthmycin B)

Structure for NP0331394 (Glenthmycin B)

3D Structure for NP0331394 (Glenthmycin B)