NP-MRD: Showing NP-Card for Cyclobutastellettolide A (NP0353095)


  Mrv2104 03182311142D          

 24 27  0  0  1  0            999 V2000
    2.6311    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -0.2722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7108   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0969   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4481    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    1.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    0.5248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8080    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9499    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END


  Mrv2104 03182311142D          

 24 27  0  0  1  0            999 V2000
    2.6311    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -0.2722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7108   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0969   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4481    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    1.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    0.5248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8080    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9499    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)C(=O)[C@@]4(C)OC(=O)C[C@@]34[C@@]1(C)CCC(=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-15(2)11-6-8-17(4)14(22)18(5)19(17,10-13(21)23-18)16(11,3)9-7-12(15)20/h11H,6-10H2,1-5H3/t11-,16-,17+,18+,19+/m0/s1

> <INCHI_KEY>
UXJLVFWBVXVCME-MTSPLVIDSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.413

> <EXACT_MASS>
318.183109317

$$$$

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  H   UNK     0       4.911   0.770   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.052  -0.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.193  -1.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.657  -1.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.980  -0.299   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.181  -1.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.299   0.560   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.810   0.264   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.560   1.839   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.836   2.487   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.982   3.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.521   3.376   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.380   4.654   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.050   1.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.839   0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.375   0.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.640   2.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.234   2.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.770   2.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.448   0.665   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.984   0.560   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.589  -0.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.836  -1.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.538  -2.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    5    9   16                                             
CONECT   16   15    2   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    2   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

Showing NP-Card for Cyclobutastellettolide A (NP0353095)

MOL for NP0353095 (Cyclobutastellettolide A)

3D MOL for NP0353095 (Cyclobutastellettolide A)

3D SDF for NP0353095 (Cyclobutastellettolide A)

3D-SDF for NP0353095 (Cyclobutastellettolide A)

PDB for NP0353095 (Cyclobutastellettolide A)

3D PDB for NP0353095 (Cyclobutastellettolide A)

SMILES for NP0353095 (Cyclobutastellettolide A)

INCHI for NP0353095 (Cyclobutastellettolide A)

Structure for NP0353095 (Cyclobutastellettolide A)

3D Structure for NP0353095 (Cyclobutastellettolide A)