NP-MRD: Showing NP-Card for didehydroplakinic acid methyl ester (NP0036539)

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Record Information

Version

1.0

Created at

2021-06-20 19:41:10 UTC

Updated at

2021-06-30 00:08:14 UTC

NP-MRD ID

NP0036539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

didehydroplakinic acid methyl ester

Provided By

JEOL Database JEOL Logo

Description

didehydroplakinic acid methyl ester is found in Plakinastrella clathrata. It was first documented in 2012 (Yong, K. W. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121413D          

 68 69  0  0  0  0            999 V2000
    3.2639   -3.5936    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.7168    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.2401    2.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1037   -0.3752    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6400   -0.3478    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.0472    1.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9431    2.0137   -0.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3531    3.4220    0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8267    3.5254    0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2380    2.9818   -1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2703    3.2344   -1.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9177    2.6906   -2.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8268    1.1715   -2.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5029    0.4052   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -0.2863   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -1.0153    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.6061    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.3812    2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -2.4042    3.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -3.1598    4.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -3.9103    4.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -3.9096    3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6099   -1.8751   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1315   -4.1589    0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451   -4.6110   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -3.9637   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -5.4571   -1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -3.2818    3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -4.6459    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1366   -0.9717    3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    0.1360    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -1.3630    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.1705    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.9567    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.4801    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.6024   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    2.1223    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    3.8502    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    4.0553   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    3.0069    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    4.5832    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    1.9087   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    3.4573   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    4.3160   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4546    3.1762   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    2.9896   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    0.9017   -3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    0.8649   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    0.4409   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.3012   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.0606    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.5111    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.8262    3.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7901   -4.4988    5.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -4.5018    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -3.1869    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -3.3634   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -3.8066    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -5.0451    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -4.0464   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -4.4781   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -2.9151   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0  0  0  0
  9  8  1  0  0  0  0
 17 16  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
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  4 24  1  0  0  0  0
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  4  3  1  0  0  0  0
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  2  3  1  0  0  0  0
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  2  1  2  3  0  0  0
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 17 57  1  0  0  0  0
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  9 44  1  0  0  0  0
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  3 33  1  0  0  0  0
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 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END

     RDKit          3D

 68 69  0  0  0  0  0  0  0  0999 V2000
    3.2639   -3.5936    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.7168    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121413D          

 68 69  0  0  0  0            999 V2000
    3.2639   -3.5936    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.7168    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])[C@](OO[C@]1([H])C([H])([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-23-22-27(3,30-29-26(23)21-24(2)28)20-16-11-9-7-5-4-6-8-10-13-17-25-18-14-12-15-19-25/h8,10,12-15,17-19,26H,1,4-7,9,11,16,20-22H2,2-3H3/b10-8+,17-13+/t26-,27+/m1/s1

> <INCHI_KEY>
MCJQHCMNEVLPRM-VIFSVGPFSA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.75226684721966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3R,6S)-6-methyl-4-methylidene-6-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxan-3-yl]propan-2-one

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
7.516775942999998

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.8004677398878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853416551419414

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
126.33239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R,6S)-6-methyl-4-methylidene-6-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxan-3-yl]propan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  6 38  1  0
  6 39  1  0
  3 33  1  0
  3 34  1  0
 26 63  1  6
  1 31  1  0
  1 32  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
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       3.264  -3.594   2.737  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.718  -2.717   1.878  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.602  -1.240   2.189  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.104  -0.375   0.998  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.640  -0.348   0.997  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.503   1.047   1.105  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.943   2.014  -0.004  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.353   3.422   0.141  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.827   3.525   0.073  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.238   2.982  -1.230  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.270   3.234  -1.305  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.918   2.691  -2.586  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.827   1.172  -2.770  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.503   0.405  -1.668  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.834  -0.286  -0.734  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.487  -1.015   0.328  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.797  -1.606   1.315  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.389  -2.381   2.415  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.732  -2.404   3.652  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.236  -3.160   4.714  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.397  -3.910   4.546  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.051  -3.910   3.316  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.547  -3.154   2.254  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.716  -0.942  -0.275  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.610  -1.875  -0.042  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.204  -3.077   0.494  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.131  -4.159   0.513  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.845  -4.611  -0.899  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.308  -3.964  -1.621  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.553  -5.457  -1.448  0.00  0.00           O+0
HETATM   31  H   UNK     0       3.632  -3.282   3.709  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.370  -4.646   2.489  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.541  -1.032   2.381  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.137  -0.972   3.109  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.034   0.136   0.097  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.053  -1.363   0.985  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.033   0.171   1.878  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.411   0.957   1.065  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.757   1.480   2.081  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.693   1.602  -0.988  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.033   2.122   0.018  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.687   3.850   1.095  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.782   4.055  -0.646  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.377   3.007   0.928  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.554   4.583   0.178  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.439   1.909  -1.293  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.730   3.457  -2.087  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.451   4.316  -1.265  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.764   2.808  -0.424  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.455   3.176  -3.454  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.974   2.990  -2.592  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.312   0.902  -3.717  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.780   0.865  -2.877  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.590   0.441  -1.653  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.745  -0.301  -0.755  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.573  -1.061   0.305  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.715  -1.511   1.345  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.823  -1.826   3.805  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.721  -3.162   5.671  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.790  -4.499   5.371  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.952  -4.502   3.179  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.065  -3.187   1.299  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.042  -3.363  -0.154  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.200  -3.807   0.965  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.448  -5.045   1.074  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.214  -4.046  -1.017  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.479  -4.478  -2.571  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.081  -2.915  -1.823  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    3   26    1                                                  
CONECT    3    4    2   33   34                                             
CONECT    4    6   24    3    5                                             
CONECT    5    4   35   36   37                                             
CONECT    6    7    4   38   39                                             
CONECT    7    8    6   40   41                                             
CONECT    8    9    7   42   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   13   11   50   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   15   13   54                                                  
CONECT   15   16   14   55                                                  
CONECT   16   17   15   56                                                  
CONECT   17   16   18   57                                                  
CONECT   18   19   23   17                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   59                                                  
CONECT   21   22   20   60                                                  
CONECT   22   23   21   61                                                  
CONECT   23   18   22   62                                                  
CONECT   24    4   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2   27   63                                             
CONECT   27   26   28   64   65                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   66   67   68                                             
CONECT   30   28                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

RDKit          3D

68 69  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  3
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 27 64  1  0
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 29 66  1  0
 29 67  1  0
 29 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₃

Average Mass

410.5980 Da

Monoisotopic Mass

410.28210 Da

IUPAC Name

1-[(3R,6S)-6-methyl-4-methylidene-6-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxan-3-yl]propan-2-one

Traditional Name

1-[(3R,6S)-6-methyl-4-methylidene-6-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxan-3-yl]propan-2-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])[C@](OO[C@]1([H])C([H])([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C27H38O3/c1-23-22-27(3,30-29-26(23)21-24(2)28)20-16-11-9-7-5-4-6-8-10-13-17-25-18-14-12-15-19-25/h8,10,12-15,17-19,26H,1,4-7,9,11,16,20-22H2,2-3H3/b10-8+,17-13+/t26-,27+/m1/s1

InChI Key

MCJQHCMNEVLPRM-VIFSVGPFSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plakinastrella clathrata	JEOL database	Yong, K. W. L., et al, J. Nat. Prod. 75, 351 (2012)

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	7.33	ALOGPS
logP	7.52	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	18.8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	126.33 m³·mol⁻¹	ChemAxon
Polarizability	48.75 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

Yong, K. W. L., et al. (2012). Yong, K. W. L., et al, J. Nat. Prod. 75, 351 (2012). J. Nat. Prod..

Showing NP-Card for didehydroplakinic acid methyl ester (NP0036539)

MOL for NP0036539 ( didehydroplakinic acid methyl ester)

3D MOL for NP0036539 ( didehydroplakinic acid methyl ester)

3D SDF for NP0036539 ( didehydroplakinic acid methyl ester)

3D-SDF for NP0036539 ( didehydroplakinic acid methyl ester)

PDB for NP0036539 ( didehydroplakinic acid methyl ester)

3D PDB for NP0036539 ( didehydroplakinic acid methyl ester)

SMILES for NP0036539 ( didehydroplakinic acid methyl ester)

INCHI for NP0036539 ( didehydroplakinic acid methyl ester)

Structure for NP0036539 ( didehydroplakinic acid methyl ester)

3D Structure for NP0036539 ( didehydroplakinic acid methyl ester)