NP-MRD: Showing NP-Card for Plakortolide J (NP0035561)

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Record Information

Version

2.0

Created at

2021-06-20 18:58:23 UTC

Updated at

2021-06-30 00:06:36 UTC

NP-MRD ID

NP0035561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plakortolide J

Provided By

JEOL Database JEOL Logo

Description

Plakortolide J is found in Plakortis halichondrioides. Plakortolide J was first documented in 2010 (Jimenez-Romero, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120583D          

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     RDKit          3D

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M  END


  Mrv1652306202120583D          

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M  END
> <DATABASE_ID>
NP0035561

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h6-11,21H,4-5,12-20H2,1-3H3/b7-6+,9-8+,11-10+/t21-,23-,24-/m0/s1

> <INCHI_KEY>
QLDADEYHEQOCKZ-DDQZBLTDSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.564

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93431748797559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,7aS)-3-[(8E,10E,12E)-hexadeca-8,10,12-trien-1-yl]-3,4a-dimethyl-hexahydrofuro[3,2-c][1,2]dioxin-6-one

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
6.644500220666668

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8463674185785255

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
115.89769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,7aS)-3-[(8E,10E,12E)-hexadeca-8,10,12-trien-1-yl]-3,4a-dimethyl-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.729  -1.289  -6.952  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.302  -0.607  -8.245  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.931   0.066  -8.146  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.917   1.234  -7.199  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.137   1.299  -6.110  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.136   2.432  -5.213  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357   2.496  -4.122  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.356   3.628  -3.224  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.420   3.690  -2.131  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.443   4.862  -1.190  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.154   4.547   0.186  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.667   3.533   0.989  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.068   3.319   2.382  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.907   2.396   3.272  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.975   0.953   2.760  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.719   0.054   3.753  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.843  -1.438   3.348  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.696  -1.569   2.076  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.453  -2.088   3.215  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.465  -3.623   3.308  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.938  -4.126   3.681  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.787  -4.183   2.023  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.498  -5.338   2.204  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.802  -6.099   1.300  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.797  -5.556   3.659  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.547  -4.178   4.227  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.770  -3.449   4.080  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.486  -2.076   4.471  0.00  0.00           O+0
HETATM   29  H   UNK     0       3.866  -0.566  -6.143  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.681  -1.809  -7.099  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.986  -2.027  -6.635  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.265  -1.359  -9.042  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.063   0.127  -8.536  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.176  -0.678  -7.864  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.648   0.435  -9.140  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.583   2.058  -7.445  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.471   0.472  -5.874  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.805   3.256  -5.454  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.311   1.672  -3.882  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.024   4.455  -3.460  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.094   2.869  -1.898  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.479   5.203  -1.078  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.113   5.703  -1.623  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.182   4.181   0.069  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.216   5.484   0.753  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.697   2.579   0.453  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.699   3.889   1.084  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.021   4.289   2.887  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.948   2.916   2.291  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.921   2.802   3.370  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.467   2.399   4.276  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.043   0.580   2.604  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.486   0.935   1.793  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.727   0.458   3.923  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.226   0.114   4.733  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.670  -1.087   2.218  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.911  -2.610   1.818  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.207  -1.116   1.209  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.166  -1.713   4.042  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.026  -1.769   2.281  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.681  -3.757   2.964  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.005  -5.218   3.652  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.228  -3.791   4.683  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.833  -5.883   3.784  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.100  -6.300   4.053  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.274  -4.195   5.287  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   32   33                                             
CONECT    3    4    2   34   35                                             
CONECT    4    3    5   36                                                  
CONECT    5    6    4   37                                                  
CONECT    6    7    5   38                                                  
CONECT    7    8    6   39                                                  
CONECT    8    7    9   40                                                  
CONECT    9   10    8   41                                                  
CONECT   10    9   11   42   43                                             
CONECT   11   12   10   44   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   48   49                                             
CONECT   14   15   13   50   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   28   19   16   18                                             
CONECT   18   17   56   57   58                                             
CONECT   19   17   20   59   60                                             
CONECT   20   19   26   22   21                                             
CONECT   21   20   61   62   63                                             
CONECT   22   23   20                                                       
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   64   65                                             
CONECT   26   27   20   25   66                                             
CONECT   27   28   26                                                       
CONECT   28   17   27                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

RDKit          3D

66 67  0  0  0  0  0  0  0  0999 V2000
    3.7289   -1.2892   -6.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -0.6068   -8.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.0663   -8.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.2335   -7.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.2992   -6.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    2.4324   -5.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    2.4962   -4.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    3.6285   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    3.6903   -2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    4.8621   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    4.5472    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    3.5325    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    3.3188    2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    2.3959    3.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.9532    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.0536    3.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.4382    3.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6963   -1.5691    2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -2.0876    3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -3.6230    3.3076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9381   -4.1256    3.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -4.1832    2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -5.3378    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -6.0988    1.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -5.5562    3.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -4.1783    4.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7697   -3.4490    4.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.0758    4.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5661   -6.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -1.8094   -7.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.0272   -6.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.3592   -9.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.1267   -8.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -0.6781   -7.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.4350   -9.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    2.0581   -7.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    0.4719   -5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    3.2561   -5.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    1.6718   -3.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    4.4552   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    2.8688   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    5.2031   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    5.7033   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    4.1805    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    5.4843    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.5789    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    3.8888    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    4.2889    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    2.9163    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    2.8022    3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    2.3994    4.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.5799    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.9346    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    0.4578    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.1144    4.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.0873    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -2.6098    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -1.1156    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -1.7133    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.7692    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -3.7570    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -5.2184    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -3.7907    4.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -5.8830    3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -6.3001    4.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -4.1952    5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 14 15  1  0
  3  2  1  0
 17 28  1  0
 15 16  1  0
 11 12  1  0
 17 19  1  0
 28 27  1  0
 27 26  1  0
 20 19  1  0
 20 26  1  0
 17 16  1  1
  9 10  1  0
  8  7  1  0
 12 13  1  0
  7  6  2  0
 26 25  1  0
 25 23  1  0
 23 22  1  0
 22 20  1  0
  8  9  2  0
 20 21  1  1
  6  5  1  0
 26 66  1  1
 13 14  1  0
 17 18  1  0
  5  4  2  0
 23 24  2  0
 10 11  1  0
  2  1  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
  7 39  1  0
  6 38  1  0
  5 37  1  0
  4 36  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
 19 59  1  0
 19 60  1  0
 25 64  1  0
 25 65  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₄

Average Mass

390.5640 Da

Monoisotopic Mass

390.27701 Da

IUPAC Name

(3S,4aS,7aS)-3-[(8E,10E,12E)-hexadeca-8,10,12-trien-1-yl]-3,4a-dimethyl-hexahydrofuro[3,2-c][1,2]dioxin-6-one

Traditional Name

(3S,4aS,7aS)-3-[(8E,10E,12E)-hexadeca-8,10,12-trien-1-yl]-3,4a-dimethyl-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1(OO[C@@]2([H])C([H])([H])C(=O)O[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h6-11,21H,4-5,12-20H2,1-3H3/b7-6+,9-8+,11-10+/t21-,23-,24-/m0/s1

InChI Key

QLDADEYHEQOCKZ-DDQZBLTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Plakortis halichondrioides	JEOL database	Jimenez-Romero, C., et al, J. Nat. Prod. 73, 1694 (2010)

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	6.93	ALOGPS
logP	6.64	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	115.9 m³·mol⁻¹	ChemAxon
Polarizability	46.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Jimenez-Romero, C., et al. (2010). Jimenez-Romero, C., et al, J. Nat. Prod. 73, 1694 (2010). J. Nat. Prod..

Showing NP-Card for Plakortolide J (NP0035561)

MOL for NP0035561 (Plakortolide J)

3D MOL for NP0035561 (Plakortolide J)

3D SDF for NP0035561 (Plakortolide J)

3D-SDF for NP0035561 (Plakortolide J)

PDB for NP0035561 (Plakortolide J)

3D PDB for NP0035561 (Plakortolide J)

SMILES for NP0035561 (Plakortolide J)

INCHI for NP0035561 (Plakortolide J)

Structure for NP0035561 (Plakortolide J)

3D Structure for NP0035561 (Plakortolide J)