NP-MRD: Showing NP-Card for Sarcotin O (NP0026716)

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Record Information

Version

2.0

Created at

2021-06-19 18:32:06 UTC

Updated at

2021-06-29 23:52:25 UTC

NP-MRD ID

NP0026716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcotin O

Provided By

JEOL Database JEOL Logo

Description

Sarcotin O is found in Sarcotragus. Sarcotin O was first documented in 2003 (Liu, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120323D          

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M  END

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M  END


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    1.4867    1.8850    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.3836    2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    2.5195    2.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9418    2.0770    1.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6491    2.4788    0.0084 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7134    2.0389   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.7933   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    1.9209   -2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    2.2853   -3.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8470    1.2203    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1011    3.6512    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0141    0.0701    3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.0170    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.0872    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    3.6145    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.2656    3.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0825    0.9942    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5411    3.5700   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    3.8371   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.3756   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.9992   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  2  0  0  0  0
 16 14  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 21 19  1  0  0  0  0
  9  8  1  0  0  0  0
 14 13  1  0  0  0  0
  8  6  1  0  0  0  0
 23 22  1  0  0  0  0
  6  7  1  0  0  0  0
 13 12  1  0  0  0  0
  6  4  1  0  0  0  0
 19 18  2  0  0  0  0
  4  2  1  0  0  0  0
 12 11  1  0  0  0  0
 26 27  2  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 11  9  2  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
 29 30  1  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  2  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  2  0  0  0  0
 23 62  1  0  0  0  0
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 25 64  1  0  0  0  0
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  8 38  1  0  0  0  0
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  6 36  1  1  0  0  0
  7 37  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026716

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O6/c1-16(10-6-12-18(3)14-21(26)23(28)19(4)25)8-5-9-17(2)11-7-13-20-15-22(27)30-24(20)29/h5,8-9,12,15-16,21,23-24,26,28-29H,6-7,10-11,13-14H2,1-4H3/b8-5+,17-9+,18-12-/t16-,21+,23+,24-/m1/s1

> <INCHI_KEY>
QWSRTOLIHWJYKS-UDAURILLSA-N

> <FORMULA>
C24H36O6

> <MOLECULAR_WEIGHT>
420.546

> <EXACT_MASS>
420.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.41329005120281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-5-hydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.8356737933333322

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.700025597108853

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.287289071791524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2512887418168956

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
120.10689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-5-hydroxy-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 66  0  0  0  0  0  0  0  0999 V2000
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    3.9418    2.0770    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    2.4788    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6594    2.7933   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    1.9209   -2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5861   -2.6397   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7433   -0.5741   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7758    3.6145    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.2656    3.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.5330    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    0.9942    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    2.0630   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    3.5700   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    3.8371   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.3756   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.9992   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  2  0
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 28 29  1  0
 29 24  1  0
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  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.749  -3.870  -1.323  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.986  -2.381  -1.319  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.012  -1.915  -0.814  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.927  -1.493  -1.994  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.285  -0.114  -1.880  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.477  -1.705  -1.397  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.460  -1.212  -0.049  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.539  -0.948  -2.220  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.960  -1.198  -1.743  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.536  -2.541  -2.118  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.716  -0.299  -1.081  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.335   1.094  -0.646  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.759   1.358   0.807  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.424   2.771   1.339  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.044   3.860   0.454  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.962   3.090   1.585  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.933   2.230   1.656  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.421   2.667   1.924  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.487   1.885   2.188  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.453   0.384   2.320  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.846   2.519   2.435  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.942   2.077   1.457  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.649   2.479   0.008  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.713   2.039  -0.944  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.659   2.793  -1.498  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.407   1.921  -2.401  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.345   2.285  -3.087  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.880   0.670  -2.377  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.791   0.656  -1.464  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.047  -0.238  -0.405  0.00  0.00           O+0
HETATM   31  H   UNK     0       1.385  -4.185  -2.305  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.691  -4.389  -1.125  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.027  -4.133  -0.548  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.936  -1.746  -3.059  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.165   0.098  -0.931  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.721  -2.771  -1.358  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.384  -1.200   0.264  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.472  -1.252  -3.273  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.317   0.124  -2.211  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.586  -2.640  -1.821  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.486  -2.688  -3.201  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.981  -3.349  -1.630  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.743  -0.574  -0.836  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.264   1.273  -0.750  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.849   1.793  -1.315  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.321   0.599   1.468  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.847   1.220   0.883  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.913   2.853   2.320  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.101   3.651   0.258  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.526   3.949  -0.508  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.990   4.838   0.946  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.759   4.146   1.767  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.099   1.167   1.518  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.570   3.747   1.898  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.014   0.070   3.207  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.443  -0.017   2.439  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.905  -0.087   1.442  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.776   3.615   2.410  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.162   2.266   3.455  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.889   2.533   1.773  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.082   0.994   1.540  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.691   2.063  -0.325  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.541   3.570  -0.042  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.874   3.837  -1.363  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.881   0.376  -2.002  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.448  -0.999  -0.561  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    6    2    5   34                                             
CONECT    5    4   35                                                       
CONECT    6    8    7    4   36                                             
CONECT    7    6   37                                                       
CONECT    8    9    6   38   39                                             
CONECT    9    8   11   10                                                  
CONECT   10    9   40   41   42                                             
CONECT   11   12    9   43                                                  
CONECT   12   13   11   44   45                                             
CONECT   13   14   12   46   47                                             
CONECT   14   16   13   15   48                                             
CONECT   15   14   49   50   51                                             
CONECT   16   17   14   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   19   17   54                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   55   56   57                                             
CONECT   21   19   22   58   59                                             
CONECT   22   23   21   60   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   29   23   25                                                  
CONECT   25   26   24   64                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30   65                                             
CONECT   30   29   66                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

RDKit          3D

66 66  0  0  0  0  0  0  0  0999 V2000
    1.7490   -3.8697   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -2.3812   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -1.9146   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.4934   -1.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2847   -0.1137   -1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.7051   -1.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4598   -1.2118   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9596   -1.1980   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.5414   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -0.2991   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    1.0944   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    1.3581    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.7708    1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0439    3.8603    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    3.0901    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4206    2.6669    1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    1.8850    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.3836    2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    2.5195    2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    2.0770    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    2.4788    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    2.0389   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.7933   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    1.9209   -2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    2.2853   -3.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    0.6704   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.6557   -1.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0469   -0.2375   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -4.1847   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -4.3891   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -4.1331   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.7464   -3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.0982   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.7710   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -1.2002    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.2519   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.1242   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -2.6397   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -2.6875   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -3.3485   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -0.5741   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    1.2734   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    1.7932   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.5988    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470    1.2203    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    2.8533    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    3.6512    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    3.9493   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    4.8385    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    4.1463    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.1675    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    3.7468    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.0701    3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.0170    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.0872    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    3.6145    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.2656    3.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.5330    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    0.9942    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    2.0630   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    3.5700   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    3.8371   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.3756   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.9992   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  2  0
 16 14  1  0
 25 26  1  0
 26 28  1  0
 28 29  1  0
 29 24  1  0
 21 19  1  0
  9  8  1  0
 14 13  1  0
  8  6  1  0
 23 22  1  0
  6  7  1  0
 13 12  1  0
  6  4  1  0
 19 18  2  0
  4  2  1  0
 12 11  1  0
 26 27  2  0
 24 23  1  0
 19 20  1  0
 11  9  2  0
 14 15  1  0
 18 17  1  0
 29 30  1  0
  9 10  1  0
  4  5  1  0
 24 25  2  0
  2  1  1  0
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 18 54  1  0
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 16 52  1  0
 14 48  1  1
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 25 64  1  0
 29 65  1  6
  8 38  1  0
  8 39  1  0
  6 36  1  1
  7 37  1  0
  4 34  1  6
 20 55  1  0
 20 56  1  0
 20 57  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 30 66  1  0
  5 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆O₆

Average Mass

420.5460 Da

Monoisotopic Mass

420.25119 Da

IUPAC Name

(5R)-4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-5-hydroxy-2,5-dihydrofuran-2-one

Traditional Name

(5R)-4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-5-hydroxy-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H36O6/c1-16(10-6-12-18(3)14-21(26)23(28)19(4)25)8-5-9-17(2)11-7-13-20-15-22(27)30-24(20)29/h5,8-9,12,15-16,21,23-24,26,28-29H,6-7,10-11,13-14H2,1-4H3/b8-5+,17-9+,18-12-/t16-,21+,23+,24-/m1/s1

InChI Key

QWSRTOLIHWJYKS-UDAURILLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Sarcotragus	JEOL database	Liu, Y., et al, J. Nat. Prod. 66, 1451 (2003)

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	3.48	ALOGPS
logP	3.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	120.11 m³·mol⁻¹	ChemAxon
Polarizability	47.41 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Liu, Y., et al. (2003). Liu, Y., et al, J. Nat. Prod. 66, 1451 (2003). J. Nat. Prod..

Showing NP-Card for Sarcotin O (NP0026716)

MOL for NP0026716 (Sarcotin O)

3D MOL for NP0026716 (Sarcotin O)

3D SDF for NP0026716 (Sarcotin O)

3D-SDF for NP0026716 (Sarcotin O)

PDB for NP0026716 (Sarcotin O)

3D PDB for NP0026716 (Sarcotin O)

SMILES for NP0026716 (Sarcotin O)

INCHI for NP0026716 (Sarcotin O)

Structure for NP0026716 (Sarcotin O)

3D Structure for NP0026716 (Sarcotin O)