NP-MRD: Showing NP-Card for (4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate (NP0284620)

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Record Information

Version

2.0

Created at

2022-09-09 12:24:34 UTC

Updated at

2022-09-09 12:24:34 UTC

NP-MRD ID

NP0284620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate is found in Mytilus edulis. (4E,6E,8E,10E,12E,14E)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502472D          

 53 55  0  0  0  0            999 V2000
    0.4125  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849  -17.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993  -16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585  -17.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164  -17.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309  -15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -15.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -14.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7973  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2098  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0348  -16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7973  -17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9435  -17.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2727  -17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862  -15.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283  -15.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138  -15.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993  -14.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849  -15.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152  -15.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546  -15.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704  -14.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704  -13.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559  -13.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849  -13.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993  -13.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365  -13.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238  -13.9290    0.0000 O   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  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 14 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
  -11.4593    3.2340   -4.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7088    1.8454   -4.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5303    0.9042   -4.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3299    1.2784   -5.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5701    2.5117   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9310    2.7235   -3.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0064    3.8714   -3.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    1.7874   -3.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193    2.1723   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    0.9952   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    0.3946   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903   -0.8465   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5728   -2.0916    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555   -3.0104   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0563   -2.3020   -2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379   -4.0990   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1734   -3.7143   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4685   -3.4832    0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3351   -4.4642    1.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272   -3.6133    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2742   -2.4109    1.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4837   -1.3275    2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872   -2.9415    1.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    0.5325   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    0.8684   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.1737    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    0.5045    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    1.6241   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -0.2482    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.1309    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.9438    2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -0.6056    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.4950    2.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -2.2130    3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.7301    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -1.0987    2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -0.3027    2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472   -0.4058    2.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896   -1.3257    3.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2539    0.6000    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536    1.3830    1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987    0.5929    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6191    1.3152    1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1695    2.6521    1.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654    1.7792    0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4864    1.4929   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    2.4536   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0863    1.7279   -0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0944    2.6856   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9780    0.7946    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0634    1.2807    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4435    2.6249    2.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1795    0.2710    3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5677    1.4376   -4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0141    1.9060   -5.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3574    0.6366   -3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1028   -2.0077   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -1.4278   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115   -2.9639   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941   -4.3113   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0936   -5.0629   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -3.7793   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9543   -3.1574   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911   -4.7409   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9488   -2.4944    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2741   -4.2732    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7429   -4.5602    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7356   -0.5440    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0832    2.0305   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3755   -1.0276    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    0.6056    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.6474    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    0.1446    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -2.8931    4.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.6321    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.9563    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0165    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.8616    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    0.4560    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -2.1613    3.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3425   -0.9308    4.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633   -1.8625    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0107   -0.4981    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7573    0.9927    3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8540    3.5398   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4792    1.1636   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0036    0.7041    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6244   -0.2203    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8656    3.3160    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6214    3.0394    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5280    0.5360    3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2421    0.4186    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1378   -0.7683    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 80  1  0
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 22 82  1  0
 23 83  1  0
M  END


  Mrv1533004171502472D          

 53 55  0  0  0  0            999 V2000
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   16.1309  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5598  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -15.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -14.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6993  -13.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365  -13.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238  -13.9290    0.0000 O   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
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 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 14 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OCC(=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC12OC1(C)CC(O)CC2(C)C)C=C=C1C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O7/c1-11-12-13-24-41(50)52-32-36(25-26-40-42(5,6)27-37(47)29-44(40,9)51)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)39(49)31-46-43(7,8)28-38(48)30-45(46,10)53-46/h14-23,25,37-38,47-48,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,36-23?

> <INCHI_KEY>
SRNKKOVWBXYHTK-IPVBHHDOSA-N

> <FORMULA>
C46H66O7

> <MOLECULAR_WEIGHT>
731.027

> <EXACT_MASS>
730.480854465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
87.69775305423784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
7.581172281999999

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903863199566182

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.998858467710022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
116.59000000000002

> <JCHEM_REFRACTIVITY>
222.96380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,8E,10E,12E,14E)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.770 -30.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104 -31.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.437 -30.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.771 -31.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.105 -30.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.438 -31.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.438 -32.985   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.772 -30.675   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.106 -31.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.439 -30.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.773 -31.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.107 -30.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.440 -31.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.774 -30.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.108 -31.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.442 -30.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.775 -31.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.109 -30.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.443 -31.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.443 -32.985   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.776 -30.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.110 -31.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.444 -30.675   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.777 -31.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.777 -32.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.111 -30.675   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.111 -29.135   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      31.445 -31.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.778 -30.675   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      32.008 -29.341   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      33.548 -29.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.548 -27.801   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.088 -29.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.858 -30.675   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      37.398 -30.675   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      35.088 -32.008   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.548 -32.008   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.495 -33.547   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.242 -32.824   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.774 -29.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.439 -29.135   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.106 -28.365   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.772 -27.595   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.438 -28.365   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.428 -29.544   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.449 -29.544   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.105 -27.595   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.105 -26.055   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.771 -25.285   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.438 -25.285   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.772 -26.055   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.588 -24.749   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.311 -26.001   0.000  0.00  0.00           O+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   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   37                                             
CONECT   30   29   31                                                       
CONECT   31   30   29   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   29   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   14                                                            
CONECT   41   10   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   51                                                  
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   43   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
(4E,6E,8E,10E,12E,14E)-2-[2-(2,4-Dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoic acid	Generator

Chemical Formula

C₄₆H₆₆O₇

Average Mass

731.0270 Da

Monoisotopic Mass

730.48085 Da

IUPAC Name

(4E,6E,8E,10E,12E,14E)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-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)OCC(=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC12OC1(C)CC(O)CC2(C)C)C=C=C1C(C)(C)CC(O)CC1(C)O

InChI Identifier

InChI=1S/C46H66O7/c1-11-12-13-24-41(50)52-32-36(25-26-40-42(5,6)27-37(47)29-44(40,9)51)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)39(49)31-46-43(7,8)28-38(48)30-45(46,10)53-46/h14-23,25,37-38,47-48,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,36-23?

InChI Key

SRNKKOVWBXYHTK-IPVBHHDOSA-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

This compound belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol ester
Oxepane
Fatty acid ester
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.48	ALOGPS
logP	7.58	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	222.96 m³·mol⁻¹	ChemAxon
Polarizability	87.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate (NP0284620)

MOL for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D MOL for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D SDF for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D-SDF for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

PDB for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D PDB for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

SMILES for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

INCHI for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

Structure for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)

3D Structure for NP0284620 ((4e,6e,8e,10e,12e,14e)-2-[2-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)ethenyl]-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate)