NP-MRD: Showing NP-Card for (2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate (NP0267199)

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Record Information

Version

2.0

Created at

2022-09-08 11:54:00 UTC

Updated at

2022-09-08 11:54:01 UTC

NP-MRD ID

NP0267199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

Description

19'-Hexanoyloxyisomytiloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 19'-hexanoyloxyisomytiloxanthin is considered to be an isoprenoid. (2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate is found in Mytilus edulis. Based on a literature review very few articles have been published on 19'-hexanoyloxyisomytiloxanthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213542D          

 52 53  0  0  1  0            999 V2000
    6.1396  -13.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541  -13.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685  -13.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830  -13.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975  -13.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120  -13.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120  -12.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264  -13.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409  -13.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554  -13.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554  -14.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554  -15.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554  -15.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698  -16.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2843  -15.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698  -17.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554  -17.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8554  -18.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409  -17.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409  -16.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3164  -16.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037  -15.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698  -13.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698  -12.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2843  -11.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2843  -11.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698  -10.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988  -10.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988   -9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133   -9.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133   -8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4277   -8.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1422   -8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4277   -7.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1422   -6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1422   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8567   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5711   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8567   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1422   -4.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5711   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2856   -4.8530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7553   -5.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5678   -4.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0375   -3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3802   -3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9105   -4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7230   -4.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6284   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8159   -5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   -6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028   -6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   -7.3410    5.6911   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    5.8066    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4664    3.3065    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020    3.1276    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8698    1.8215    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9519    0.5559    2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245   -0.5217    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -0.5416    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799   -1.1359   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   -1.7554   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7475   -2.6353   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7142   -2.4809   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6725   -1.3141   -2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8755   -3.3893   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6221   -4.7479   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8852   -5.4975   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8449   -4.7364    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7276   -3.7978    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369   -3.1924    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3645   -4.3970    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -0.3299   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -0.0959   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.2498   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.3921   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -0.0081    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0313    1.5411   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2938    1.5381   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7076    0.2514    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3549    2.1745   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    0.6481    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6317   -0.3946    0.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2953   -0.9517    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1416   -2.2949    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861   -2.5716   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   -2.2234    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0208   -3.0452    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7208    0.1408    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3053    0.4184   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    1.3893    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1905    6.6470   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7511    4.9018    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7112   -2.9293   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3084   -6.1504   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2951   -3.9298    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1704   -5.1453    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8330    0.9013    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3253   -0.2876    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5210    1.4747   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 75  1  0
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 22 78  1  0
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 22 80  1  0
M  END


  Mrv1652309082213542D          

 52 53  0  0  1  0            999 V2000
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   12.5698  -12.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5698  -10.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988  -10.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988   -9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133   -9.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133   -8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4277   -8.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0375   -3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3802   -3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7230   -4.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6284   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8159   -5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   -6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028   -6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)C#CC1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1

> <INCHI_KEY>
LIBOJHYHDLWKKI-XFTVYCRLSA-N

> <FORMULA>
C46H64O6

> <MOLECULAR_WEIGHT>
713.012

> <EXACT_MASS>
712.470289781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.3838394709816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-17-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <JCHEM_LOGP>
8.917806290999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.124068316145436

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97128555004294

> <JCHEM_PKA_STRONGEST_BASIC>
-1.172426203526586

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
221.81390000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-17-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      11.461 -25.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.794 -24.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.128 -25.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.462 -24.459   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.795 -25.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.129 -24.459   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.129 -22.919   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      19.463 -25.229   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.796 -24.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.130 -25.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.130 -26.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.130 -28.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.130 -29.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.464 -30.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.797 -29.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.464 -32.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.130 -32.929   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.130 -34.469   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.796 -32.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.796 -30.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.257 -30.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.980 -29.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.464 -24.459   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.464 -22.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.797 -22.149   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.797 -20.609   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.464 -19.839   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.131 -19.839   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.131 -18.299   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.465 -17.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.465 -15.989   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.798 -15.219   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.132 -15.989   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.798 -13.679   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.132 -12.909   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.132 -11.369   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.466 -10.599   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.799 -11.369   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.466  -9.059   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      30.132  -8.289   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      32.799  -8.289   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.133  -9.059   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      33.143 -10.239   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      34.660  -7.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.670  -6.432   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.176  -7.344   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.166  -8.524   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      38.683  -8.257   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      36.640  -9.971   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.123 -10.239   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.337 -11.764   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.979 -11.269   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   50                                             
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   42   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₄O₆

Average Mass

713.0120 Da

Monoisotopic Mass

712.47029 Da

IUPAC Name

(2Z,4E,6E,8E,10E,12E,14E)-17-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)C#CC1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1

InChI Key

LIBOJHYHDLWKKI-XFTVYCRLSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Mytilus edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty alcohol ester
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acid ester
Beta-hydroxy ketone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070058 )

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	8.92	ChemAxon
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	221.81 m³·mol⁻¹	ChemAxon
Polarizability	86.38 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17220887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate (NP0267199)

MOL for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D MOL for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D SDF for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D-SDF for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

PDB for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D PDB for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

SMILES for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

INCHI for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

Structure for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D Structure for NP0267199 ((2z,4e,6e,8e,10e,12e,14e)-17-[(1r,6r)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2-{2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]ethynyl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)