NP-MRD: Showing NP-Card for (5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide (NP0353758)


  Mrv2104 03262301072D          

 24 27  0  0  1  0            999 V2000
    2.6119    2.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    1.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9192    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -0.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9566   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    0.1577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1848    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.0198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8902    1.6609    0.0000 O   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
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 10  1  0  0  0  0
  2 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  1  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 23 16  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END


  Mrv2104 03262301072D          

 24 27  0  0  1  0            999 V2000
    2.6119    2.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    1.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9192    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -0.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9566   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    0.1577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1848    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.0198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8902    1.6609    0.0000 O   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
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 10  1  0  0  0  0
  2 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  1  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 23 16  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0353758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12OC(=O)[C@@]3(CCCC(C)(C)[C@]13[H])C1=C(C=C(C)C(O)=C1)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-9-7-10-11(8-12(9)19)18-6-4-5-17(2,3)15(18)14(13(10)20)22-16(18)21/h7-8,13-15,19-20H,4-6H2,1-3H3/t13-,14+,15-,18-/m0/s1

> <INCHI_KEY>
YJPVAIGHHONFDE-KRXQYRFLSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.37

> <EXACT_MASS>
302.151809188

$$$$

HEADER    PROTEIN                                 26-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-23         0                                  
HETATM    1  H   UNK     0       4.875   3.796   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.794   2.258   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.582   1.307   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.571  -0.233   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.178  -0.891   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.767  -1.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.652  -2.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.175  -1.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.813  -0.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.928   0.729   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.688   1.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.613   2.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.405   0.294   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.945   0.327   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.271  -0.871   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.950   0.511   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.487   0.615   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.344  -0.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.881  -0.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.666  -2.047   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.524  -3.326   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.129  -2.150   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.292   1.904   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.262   3.100   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13   15                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    2    6   14                                             
CONECT   14   13                                                            
CONECT   15    6   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23   16    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

Showing NP-Card for (5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide (NP0353758)

MOL for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

3D MOL for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

3D SDF for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

3D-SDF for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

PDB for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

3D PDB for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

SMILES for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

INCHI for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

Structure for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)

3D Structure for NP0353758 ((5S,6S,7S)-16,17-bis-nor-7α-hydroxyferruginol-18,6-olide)