NP-MRD: Showing NP-Card for Communesin N (NP0331562)

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Record Information

Version

1.0

Created at

2023-03-18 16:13:45 UTC

Updated at

2024-04-19 09:45:49 UTC

NP-MRD ID

NP0331562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Communesin N

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303182317132D          

 41 48  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
    8.7959    3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5541    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5836    1.0688    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
    6.0813   -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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END


  Mrv1652303182317132D          

 41 48  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
    8.7959    3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5541    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5836    1.0688    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
    6.0813   -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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331562

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h8-14,26-29,33H,5-7,15-19H2,1-4H3/t26-,27?,28+,29?,31-,32-/m0/s1

> <INCHI_KEY>
XIGHYUIBIZGWIU-RAVHUKTESA-N

> <FORMULA>
C32H40N4O2

> <MOLECULAR_WEIGHT>
512.698

> <EXACT_MASS>
512.315126544

$$$$

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  C   UNK     0      16.419   5.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.474   4.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.834   3.534   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.889   1.995   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.808   4.161   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.194   3.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.297   2.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.723   1.779   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.514   3.370   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      12.237   4.885   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      11.141   1.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.544   0.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.378   1.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.335   3.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.386   4.217   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.957   4.793   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.170   5.742   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.461   6.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.823   7.242   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       7.795   2.965   0.000  0.00  0.00           H+0
HETATM   24  N   UNK     0      11.008   3.654   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.870   4.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.484   2.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.059   0.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.598  -0.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.592  -2.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.795  -0.929   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.234  -1.462   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.549  -2.970   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.352  -0.385   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      12.752   0.255   0.000  0.00  0.00           H+0
HETATM   35  N   UNK     0      12.405  -1.577   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.895  -1.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.578   0.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.724   1.364   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.188   0.885   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.505  -0.622   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.358  -1.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14   37                                             
CONECT   12   11    8   13   24                                             
CONECT   13   12                                                            
CONECT   14   11   15   26   33                                             
CONECT   15   14   16   30                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   23   24                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   18   19   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
CONECT   24   17   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   14                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   15   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   14   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   11   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₄O₂

Average Mass

512.6980 Da

Monoisotopic Mass

512.31513 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(=O)CCCCC)C3([H])N3CC[C@]14C1=C(C=CC=C1N2C)[C@@]3([H])C1OC1(C)C

InChI Identifier

InChI=1S/C32H40N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h8-14,26-29,33H,5-7,15-19H2,1-4H3/t26-,27?,28+,29?,31-,32-/m0/s1

InChI Key

XIGHYUIBIZGWIU-RAVHUKTESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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

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 N (NP0331562)

MOL for NP0331562 (Communesin N)

3D MOL for NP0331562 (Communesin N)

3D SDF for NP0331562 (Communesin N)

3D-SDF for NP0331562 (Communesin N)

PDB for NP0331562 (Communesin N)

3D PDB for NP0331562 (Communesin N)

SMILES for NP0331562 (Communesin N)

INCHI for NP0331562 (Communesin N)

Structure for NP0331562 (Communesin N)

3D Structure for NP0331562 (Communesin N)