NP-MRD: Showing NP-Card for Expansolide B (NP0331350)


  Mrv1652312232201262D          

 22 25  0  0  1  0            999 V2000
    5.1441    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.2608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6979   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    0.2291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7829   -0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    0.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    2.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    1.7179    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  1  1  0  0  0
  5  6  1  0  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 15 18  2  0  0  0  0
  7 19  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END


  Mrv1652312232201262D          

 22 25  0  0  1  0            999 V2000
    5.1441    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.2608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6979   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    0.2291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7829   -0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    0.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    2.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    1.7179    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  1  1  0  0  0
  5  6  1  0  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 15 18  2  0  0  0  0
  7 19  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@]2(CC3(CO2)C2CC3C(=C)C(C2)OC(C)=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O5/c1-9-6-17(22-15(9)19)7-16(8-20-17)12-4-13(16)10(2)14(5-12)21-11(3)18/h9,12-14H,2,4-8H2,1,3H3/t9-,12?,13?,14?,16?,17+/m0/s1

> <INCHI_KEY>
HCLJMOPTDZVPLC-SBBNKGJJSA-N

> <FORMULA>
C17H22O5

> <MOLECULAR_WEIGHT>
306.358

> <EXACT_MASS>
306.146723808

$$$$

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  C   UNK     0       9.602   0.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.127   0.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.903  -0.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.636   0.428   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.195  -1.048   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.655  -1.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.145   0.368   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.025  -0.689   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.550  -0.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.194   1.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.282   1.691   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.638   3.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.113   3.630   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.518   4.247   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.313   2.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.789   1.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.087   0.684   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.957   3.806   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.369   1.303   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.077   1.903   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.616   1.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.492   3.207   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19   20                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16   19                                             
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   18                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16    8                                                       
CONECT   18   15                                                            
CONECT   19    7    4                                                       
CONECT   20    4   21                                                       
CONECT   21    2   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

Showing NP-Card for Expansolide B (NP0331350)

MOL for NP0331350 (Expansolide B)

3D MOL for NP0331350 (Expansolide B)

3D SDF for NP0331350 (Expansolide B)

3D-SDF for NP0331350 (Expansolide B)

PDB for NP0331350 (Expansolide B)

3D PDB for NP0331350 (Expansolide B)

SMILES for NP0331350 (Expansolide B)

INCHI for NP0331350 (Expansolide B)

Structure for NP0331350 (Expansolide B)

3D Structure for NP0331350 (Expansolide B)