NP-MRD: Showing NP-Card for Communesin M (NP0331560)

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Record Information

Version

1.0

Created at

2023-03-18 16:04:00 UTC

Updated at

2024-04-19 09:45:44 UTC

NP-MRD ID

NP0331560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Communesin M

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303182317042D          

 38 45  0  0  1  0            999 V2000
    6.6392    3.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    2.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    0.9531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7040    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    0.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1127    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4924    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    2.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    1.9576    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.2877    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -1.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8317    0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -0.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420   -0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277   -0.8842    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END


  Mrv1652303182317042D          

 38 45  0  0  1  0            999 V2000
    6.6392    3.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    2.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    0.9531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7040    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    0.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1127    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4924    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    2.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    1.9576    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.2877    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -1.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8317    0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -0.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420   -0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277   -0.8842    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12NC3=C(C=CC=C3)[C@@]34CCN(C(C)=O)C3([H])N3CC[C@]14C1=C(C=CC=C1N2C=O)[C@@]3([H])C1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N4O3/c1-16(34)30-13-11-27-18-8-4-5-9-19(18)29-24-28(27)12-14-31(25(27)30)22(23-26(2,3)35-23)17-7-6-10-20(21(17)28)32(24)15-33/h4-10,15,22-25,29H,11-14H2,1-3H3/t22-,23?,24+,25?,27-,28-/m0/s1

> <INCHI_KEY>
QGIMLRUKZYMMEV-MTESWBLPSA-N

> <FORMULA>
C28H30N4O3

> <MOLECULAR_WEIGHT>
470.573

> <EXACT_MASS>
470.231790842

$$$$

HEADER    PROTEIN                                 18-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-23         0                                  
HETATM    1  O   UNK     0      12.393   6.422   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.753   5.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.059   6.517   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      13.808   4.161   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.194   3.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.297   2.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.723   1.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.514   3.370   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      12.237   4.885   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      11.141   1.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.544   0.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.378   1.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.335   3.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.386   4.217   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.957   4.793   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.170   5.742   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.461   6.581   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.823   7.242   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       7.795   2.965   0.000  0.00  0.00           H+0
HETATM   20  N   UNK     0      11.008   3.654   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.870   4.369   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.484   2.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.059   0.703   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.598  -0.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.592  -2.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.795  -0.929   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.234  -1.462   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.549  -2.970   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.012  -3.451   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.352  -0.385   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      12.752   0.255   0.000  0.00  0.00           H+0
HETATM   32  N   UNK     0      12.405  -1.577   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      13.895  -1.172   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.578   0.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.724   1.364   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.188   0.885   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.505  -0.622   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.358  -1.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   34                                             
CONECT    8    7    4    9   20                                             
CONECT    9    8                                                            
CONECT   10    7   11   22   30                                             
CONECT   11   10   12   26                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   19   20                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   14   15   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13                                                            
CONECT   20   13    8   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   10                                                       
CONECT   23   12   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   11   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   10   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33    7   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀N₄O₃

Average Mass

470.5730 Da

Monoisotopic Mass

470.23179 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12NC3=C(C=CC=C3)[C@@]34CCN(C(C)=O)C3([H])N3CC[C@]14C1=C(C=CC=C1N2C=O)[C@@]3([H])C1OC1(C)C

InChI Identifier

InChI=1S/C28H30N4O3/c1-16(34)30-13-11-27-18-8-4-5-9-19(18)29-24-28(27)12-14-31(25(27)30)22(23-26(2,3)35-23)17-7-6-10-20(21(17)28)32(24)15-33/h4-10,15,22-25,29H,11-14H2,1-3H3/t22-,23?,24+,25?,27-,28-/m0/s1

InChI Key

QGIMLRUKZYMMEV-MTESWBLPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.13 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.62 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.13 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	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 Communesin M (NP0331560)

MOL for NP0331560 (Communesin M)

3D MOL for NP0331560 (Communesin M)

3D SDF for NP0331560 (Communesin M)

3D-SDF for NP0331560 (Communesin M)

PDB for NP0331560 (Communesin M)

3D PDB for NP0331560 (Communesin M)

SMILES for NP0331560 (Communesin M)

INCHI for NP0331560 (Communesin M)

Structure for NP0331560 (Communesin M)

3D Structure for NP0331560 (Communesin M)