NP-MRD: Showing NP-Card for 19'-hexanoyloxyfucoxanthinol (NP0172669)

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Record Information

Version

2.0

Created at

2022-09-03 09:38:32 UTC

Updated at

2022-09-03 09:38:32 UTC

NP-MRD ID

NP0172669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19'-hexanoyloxyfucoxanthinol

Description

19'-Hexanoyloxyfucoxanthinol 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. Thus, 19'-hexanoyloxyfucoxanthinol is considered to be an isoprenoid. 19'-hexanoyloxyfucoxanthinol is found in Mytilus edulis and Pelagococcus subviridis. 19'-hexanoyloxyfucoxanthinol was first documented in 2011 (PMID: 22070370). Based on a literature review very few articles have been published on 19'-hexanoyloxyfucoxanthinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211382D          

 53 55  0  0  1  0            999 V2000
   -4.5375  -14.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230  -13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086  -14.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941  -13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796  -14.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651  -13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651  -13.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507  -14.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638  -13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783  -14.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783  -15.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927  -15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072  -16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217  -15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914  -15.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520  -15.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362  -16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6072  -16.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1700  -17.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827  -16.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927  -13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927  -13.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072  -12.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072  -11.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927  -11.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217  -11.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217  -10.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362  -10.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -9.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -9.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -7.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -4.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0690   -4.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -3.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7671   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -3.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -3.0710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1315   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315   -3.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4187   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -5.3244    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  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 10 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  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
  -12.0534    3.7821    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2294    2.8422    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8385    3.3650    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0095    3.6137    3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565    2.4467    4.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409    1.3572    3.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6983    0.3051    4.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    1.3434    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780    0.2195    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    0.4651    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9543    0.6459   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027   -0.4294   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7597   -1.5799   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6497   -2.3798   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5715   -1.4851   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4089   -3.3980   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1874   -3.2171   -3.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8600   -4.2504   -3.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7153   -3.1880   -3.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1888   -1.8371   -3.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6813   -1.8247   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6566   -0.8854   -4.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505    0.5087   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147    0.3339    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.4100   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.2504    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.0151    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.3283   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    0.1828    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0494    0.2103   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    0.4528   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7700   -0.0274   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1519   -0.1028   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1291   -0.2666    1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5934   -1.0870    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5699   -2.0017   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8637   -1.0918    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060    0.1188    1.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4858    0.4239    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3912    1.2783    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.0113    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    2.2978    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5532    0.7705    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5520   -4.1621   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4143   -3.3102    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7461   -0.1824    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    1.2001   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9335    0.1490   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5171   -0.9935   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5917    0.7677   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7693   -2.7595   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5176   -2.5545   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -1.3295   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7003   -1.1371    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9720   -2.0019    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8570   -0.0533    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6505    1.0151    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736    1.3564    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6447    2.2124    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7352    3.1582    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2310    2.4893   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729    2.3289    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3441    1.1573    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805    1.2893    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3604   -0.3088    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  2  0
  6  8  1  0
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 10 11  1  0
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 39100  1  0
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 48110  1  1
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 52114  1  0
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 53117  1  0
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 19 77  1  0
 20 78  1  0
 20 79  1  0
 22 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
M  END


  Mrv1652309032211382D          

 53 55  0  0  1  0            999 V2000
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   -3.8230  -13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086  -14.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2507  -14.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3217  -15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7827  -16.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927  -13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927  -13.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072  -12.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072  -11.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927  -11.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217  -11.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217  -10.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362  -10.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -9.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -9.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -7.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -4.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0690   -4.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -3.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7671   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -3.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -3.0710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1315   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315   -3.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4187   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -5.3244    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  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 10 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  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>
NP0172669

> <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@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(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-/t26?,37-,38-,44+,45+,46-/m0/s1

> <INCHI_KEY>
SRNKKOVWBXYHTK-LJEZUSKISA-N

> <FORMULA>
C46H66O7

> <MOLECULAR_WEIGHT>
731.027

> <EXACT_MASS>
730.480854465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
87.58534260921915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S,4S,6R)-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>
222.96380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19'-hexanoyloxyfucoxanthinol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.470 -26.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.136 -26.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.803 -26.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.469 -26.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.135 -26.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.802 -26.110   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.802 -24.570   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.468 -26.880   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.866 -26.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.199 -26.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.199 -28.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.533 -29.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.867 -29.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.200 -29.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.211 -28.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.190 -28.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.534 -29.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.534 -31.500   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.868 -32.270   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.200 -32.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.867 -31.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.051 -32.806   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.328 -31.554   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.533 -26.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.533 -24.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.867 -23.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.867 -22.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.533 -21.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.200 -21.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.200 -19.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.534 -19.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.534 -17.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.868 -16.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.202 -17.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.868 -15.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.202 -14.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.202 -13.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.535 -12.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.869 -13.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.535 -10.710   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.202  -9.940   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.869  -9.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.869  -8.400   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.329  -8.400   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.099  -7.066   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.765  -6.296   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.869  -5.733   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.409  -5.733   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.179  -4.399   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.179  -7.066   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.409  -8.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.715  -9.216   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.463  -9.939   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   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   13   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   10   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   51                                             
CONECT   44   43   45                                                       
CONECT   45   44   43   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   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

Not Available

Chemical Formula

C₄₆H₆₆O₇

Average Mass

731.0270 Da

Monoisotopic Mass

730.48085 Da

IUPAC Name

(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S,4S,6R)-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

19'-hexanoyloxyfucoxanthinol

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@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(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-/t26?,37-,38-,44+,45+,46-/m0/s1

InChI Key

SRNKKOVWBXYHTK-LJEZUSKISA-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
Pelagococcus subviridis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070057 )

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	87.59 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

24823141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14213172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maoka T, Etoh T, Borodina AV, Soldatov AA: A series of 19'-hexanoyloxyfucoxanthin derivatives from the sea mussel, Mytilus galloprovincialis, grown in the Black Sea, Ukraine. J Agric Food Chem. 2011 Dec 28;59(24):13059-64. doi: 10.1021/jf2035115. Epub 2011 Nov 18. [PubMed:22070370 ]
LOTUS database [Link]

Showing NP-Card for 19'-hexanoyloxyfucoxanthinol (NP0172669)

MOL for NP0172669 (19'-hexanoyloxyfucoxanthinol)

3D MOL for NP0172669 (19'-hexanoyloxyfucoxanthinol)

3D SDF for NP0172669 (19'-hexanoyloxyfucoxanthinol)

3D-SDF for NP0172669 (19'-hexanoyloxyfucoxanthinol)

PDB for NP0172669 (19'-hexanoyloxyfucoxanthinol)

3D PDB for NP0172669 (19'-hexanoyloxyfucoxanthinol)

SMILES for NP0172669 (19'-hexanoyloxyfucoxanthinol)

INCHI for NP0172669 (19'-hexanoyloxyfucoxanthinol)

Structure for NP0172669 (19'-hexanoyloxyfucoxanthinol)

3D Structure for NP0172669 (19'-hexanoyloxyfucoxanthinol)