NP-MRD: Showing NP-Card for Pinmassin C (NP0352731)


  Mrv2104 03162301592D          

 25 27  0  0  1  0            999 V2000
    2.6152   -0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3253    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -1.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1175   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -0.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4829    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -0.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -0.3148    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  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
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END


  Mrv2104 03162301592D          

 25 27  0  0  1  0            999 V2000
    2.6152   -0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3253    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -1.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1175   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -0.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4829    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -0.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -0.3148    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  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
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C(O[C@@]1(C)CCC[C@@]2(C)C(O)=O)C=C(C(C)C)C(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-12(2)14-11-16-13(10-15(14)21)6-7-17-19(3,18(22)23)8-5-9-20(17,4)24-16/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19+,20-/m0/s1

> <INCHI_KEY>
LHIKGZNCLBQOHA-SXLOBPIMSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  H   UNK     0       4.882  -1.384   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.380  -1.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.341   0.162   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.881   0.162   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.841  -1.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.498  -2.543   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.111  -3.211   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.723  -2.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.953  -4.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.594  -3.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.123  -3.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.780  -1.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.909  -0.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.901   0.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.311   0.899   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.800   1.294   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.225   1.990   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.627  -3.590   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.099  -3.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.227  -4.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.699  -3.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.885  -5.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.441  -1.635   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.913  -1.181   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.312  -0.588   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Showing NP-Card for Pinmassin C (NP0352731)

MOL for NP0352731 (Pinmassin C)

3D MOL for NP0352731 (Pinmassin C)

3D SDF for NP0352731 (Pinmassin C)

3D-SDF for NP0352731 (Pinmassin C)

PDB for NP0352731 (Pinmassin C)

3D PDB for NP0352731 (Pinmassin C)

SMILES for NP0352731 (Pinmassin C)

INCHI for NP0352731 (Pinmassin C)

Structure for NP0352731 (Pinmassin C)

3D Structure for NP0352731 (Pinmassin C)