NP-MRD: Showing NP-Card for Roussoellatide (NP0014780)

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Record Information

Version

2.0

Created at

2021-01-05 23:51:19 UTC

Updated at

2021-07-15 17:18:12 UTC

NP-MRD ID

NP0014780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roussoellatide

Provided By

NPAtlas

Description

Roussoellatide is found in Roussoella. Roussoellatide was first documented in 2015 (PMID: 26444492). Based on a literature review very few articles have been published on (3R,4S,5R,6S)-5-[(4S,5S)-2,4-dichloro-5-hydroxy-5-(methoxycarbonyl)-3-oxocyclopent-1-en-1-yl]-3,4-dimethyl-6-(prop-1-en-1-yl)cyclohex-1-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120063D          

 49 50  0  0  0  0            999 V2000
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   -1.0891    2.5078    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5020   -0.2325    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.8509    3.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.0038    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.8368    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -2.2929   -0.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5660   -3.7925   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4822   -3.1036   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0286   -0.2206   -1.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4603    0.7793   -1.6672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 23 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242120063D          

 49 50  0  0  0  0            999 V2000
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14  4  1  0  0  0  0
 22 15  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  6  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  6  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  6  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 20 45  1  1  0  0  0
 23 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C2=C(Cl)C(=O)[C@@]([H])(Cl)[C@@]2(O[H])C(=O)OC([H])([H])[H])[C@]1([H])C(\[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22Cl2O6/c1-5-6-10-11(17(23)24)7-8(2)9(3)12(10)13-14(20)15(22)16(21)19(13,26)18(25)27-4/h5-10,12,16,26H,1-4H3,(H,23,24)/b6-5+/t8-,9-,10+,12+,16+,19+/m0/s1

> <INCHI_KEY>
FIIGEIPJQPSSEU-SWEVXGTLSA-N

> <FORMULA>
C19H22Cl2O6

> <MOLECULAR_WEIGHT>
417.28

> <EXACT_MASS>
416.0793438

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.143928118402144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5R,6S)-5-[(4S,5S)-2,4-dichloro-5-hydroxy-5-(methoxycarbonyl)-3-oxocyclopent-1-en-1-yl]-3,4-dimethyl-6-[(1E)-prop-1-en-1-yl]cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.1532900093333343

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.930299457353204

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4901249431958234

> <JCHEM_PKA_STRONGEST_BASIC>
-4.697425728268569

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
102.68779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6S)-5-[(4S,5S)-2,4-dichloro-5-hydroxy-5-(methoxycarbonyl)-3-oxocyclopent-1-en-1-yl]-3,4-dimethyl-6-[(1E)-prop-1-en-1-yl]cyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.5713    3.8398    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    2.5078    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.3529    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.0893    0.4862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6351   -0.6969    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -0.2325    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.8509    3.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.0038    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.8368    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -2.2929   -0.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5660   -3.7925   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -1.8624   -0.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4822   -3.1036   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.8729   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7763   -0.3493   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.3692   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.9652   -3.6855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.1737   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    0.7821   -3.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -0.2206   -1.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4603    0.7793   -1.6672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.2626   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4183   -0.2407    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.7315   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    2.3841   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    2.4211    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    3.8251    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    4.4965    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    4.3317   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.8436    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    2.4107   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    1.3715    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2797   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -1.6579    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -2.4920    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.8524   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -3.9453    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -4.3314    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -4.1733   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.4200   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.4849   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -2.9295   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -3.9050   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -1.5381    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.2823   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.4800    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    4.2246    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    4.0533    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    4.3600   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 14  4  1  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  6
  8 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 20 45  1  1
 23 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.571   3.840   0.836  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.089   2.508   0.488  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.537   1.353   0.886  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.132   0.089   0.486  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.635  -0.697   1.658  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.502  -0.233   2.986  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.966   0.851   3.341  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.992  -1.004   4.065  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.206  -1.837   1.355  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.334  -2.293  -0.056  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.566  -3.793  -0.065  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.227  -1.862  -0.963  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.482  -3.104  -1.423  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.323  -0.873  -0.317  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.776  -0.349  -1.130  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.849  -0.369  -2.471  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.249  -0.965  -3.686  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       2.172   0.174  -2.866  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.524   0.782  -3.869  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.029  -0.221  -1.679  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       4.460   0.779  -1.667  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       2.022   0.263  -0.599  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.418  -0.241   0.622  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.078   1.732  -0.633  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.642   2.384  -1.602  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.631   2.421   0.428  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.757   3.825   0.511  0.00  0.00           C+0
HETATM   28  H   UNK     0      -1.469   4.497   1.024  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.042   4.332  -0.012  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.015   3.844   1.784  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.982   2.411  -0.136  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.339   1.371   1.516  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.101   0.280  -0.113  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.375  -1.658   4.532  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.609  -2.492   2.146  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.329  -1.852  -0.392  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.629  -3.945   0.266  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.964  -4.331   0.685  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.484  -4.173  -1.092  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.730  -1.420  -1.853  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.000  -3.485  -2.316  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.561  -2.930  -1.651  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.518  -3.905  -0.656  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.197  -1.538   0.517  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.215  -1.282  -1.634  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.889   0.480   1.138  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.317   4.225   1.436  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.845   4.053   0.530  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.335   4.360  -0.358  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   14   33                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   34                                                       
CONECT    9    5   10   35                                                  
CONECT   10    9   11   12   36                                             
CONECT   11   10   37   38   39                                             
CONECT   12   10   13   14   40                                             
CONECT   13   12   41   42   43                                             
CONECT   14   12   15    4   44                                             
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   45                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   15                                             
CONECT   23   22   46                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   47   48   49                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
   -0.5713    3.8398    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    2.5078    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.3529    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.0893    0.4862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6351   -0.6969    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -0.2325    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.8509    3.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.0038    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.8368    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -2.2929   -0.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5660   -3.7925   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -1.8624   -0.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4822   -3.1036   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.8729   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7763   -0.3493   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.3692   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.9652   -3.6855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.1737   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    0.7821   -3.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -0.2206   -1.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4603    0.7793   -1.6672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.2626   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4183   -0.2407    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.7315   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    2.3841   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    2.4211    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    3.8251    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    4.4965    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    4.3317   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.8436    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    2.4107   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    1.3715    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2797   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -1.6579    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -2.4920    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.8524   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -3.9453    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -4.3314    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -4.1733   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.4200   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.4849   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -2.9295   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -3.9050   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -1.5381    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.2823   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.4800    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    4.2246    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    4.0533    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    4.3600   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 14  4  1  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  6
  8 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 20 45  1  1
 23 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,4S,5R,6S)-5-[(4S,5S)-2,4-Dichloro-5-hydroxy-5-(methoxycarbonyl)-3-oxocyclopent-1-en-1-yl]-3,4-dimethyl-6-(prop-1-en-1-yl)cyclohex-1-ene-1-carboxylate	Generator

Chemical Formula

C₁₉H₂₂Cl₂O₆

Average Mass

417.2800 Da

Monoisotopic Mass

416.07934 Da

IUPAC Name

(3R,4S,5R,6S)-5-[(4S,5S)-2,4-dichloro-5-hydroxy-5-(methoxycarbonyl)-3-oxocyclopent-1-en-1-yl]-3,4-dimethyl-6-[(1E)-prop-1-en-1-yl]cyclohex-1-ene-1-carboxylic acid

Traditional Name

(3R,4S,5R,6S)-5-[(4S,5S)-2,4-dichloro-5-hydroxy-5-(methoxycarbonyl)-3-oxocyclopent-1-en-1-yl]-3,4-dimethyl-6-[(1E)-prop-1-en-1-yl]cyclohex-1-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(O)[C@H](Cl)C(=O)C(Cl)=C1[C@@H]1[C@@H](C)[C@@H](C)C=C([C@H]1\C=C\C)C(O)=O

InChI Identifier

InChI=1S/C19H22Cl2O6/c1-5-6-10-11(17(23)24)7-8(2)9(3)12(10)13-14(20)15(22)16(21)19(13,26)18(25)27-4/h5-10,12,16,26H,1-4H3,(H,23,24)/b6-5+/t8-,9-,10+,12+,16+,19+/m0/s1

InChI Key

FIIGEIPJQPSSEU-SWEVXGTLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Roussoella	NPAtlas	26444492

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
logP	3.36	ALOGPS
logP	3.15	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.69 m³·mol⁻¹	ChemAxon
Polarizability	40.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016417

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

40256693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122367404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ferreira EL, Williams DE, Ioca LP, Morais-Urano RP, Santos MF, Patrick BO, Elias LM, Lira SP, Ferreira AG, Passarini MR, Sette LD, Andersen RJ, Berlinck RG: Structure and Biogenesis of Roussoellatide, a Dichlorinated Polyketide from the Marine-Derived Fungus Roussoella sp. DLM33. Org Lett. 2015 Nov 6;17(21):5152-5. doi: 10.1021/acs.orglett.5b02060. Epub 2015 Oct 7. [PubMed:26444492 ]

Showing NP-Card for Roussoellatide (NP0014780)

MOL for NP0014780 (Roussoellatide)

3D MOL for NP0014780 (Roussoellatide)

3D SDF for NP0014780 (Roussoellatide)

3D-SDF for NP0014780 (Roussoellatide)

PDB for NP0014780 (Roussoellatide)

3D PDB for NP0014780 (Roussoellatide)

SMILES for NP0014780 (Roussoellatide)

INCHI for NP0014780 (Roussoellatide)

Structure for NP0014780 (Roussoellatide)

3D Structure for NP0014780 (Roussoellatide)