NP-MRD: Showing NP-Card for [(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid (NP0281068)

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Record Information

Version

2.0

Created at

2022-09-09 07:12:00 UTC

Updated at

2022-09-09 07:12:00 UTC

NP-MRD ID

NP0281068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid

Description

4-Ketonostoxanthin 3-sulfate 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. Based on a literature review very few articles have been published on 4-ketonostoxanthin 3-sulfate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309092209122D          

 49 50  0  0  1  0            999 V2000
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171  -11.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565  -11.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309  -14.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559  -12.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 43 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
  -10.6901    2.4267   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3524    1.0727    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5389   -0.0566   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1423    0.2032   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1420   -0.5711   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    0.0688   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    1.3370    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.5349   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.0244   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.3445   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    0.3662    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    0.8788    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    0.1937   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.4881    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.3712    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.5959    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    0.4888    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.1963   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.6161    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887    0.3981    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    0.4315    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    0.0679   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581   -0.3149   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -0.1156   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865   -0.2853   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3616   -0.4381   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1085   -1.0185   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4285   -1.4723   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5128   -1.2649   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2361   -1.7441   -2.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413   -0.9217    0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5071   -0.7930    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    0.3787    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1242    0.9557    1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0372    0.2378    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6381   -0.3445    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5161    1.7135    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2994   -1.2804    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4420    0.0373   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0065    0.0038   -0.6261 S   0  0  0  0  0  6  0  0  0  0  0  0
  -15.8903   -0.7202    0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9425   -0.7104   -1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5801    1.5719   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8177    0.9967    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4391    3.2002   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0209    2.6832    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0328    2.4052   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3224   -1.5979   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    2.1209   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3487    1.0969    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4036    0.8526    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49102  1  0
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 37 89  1  0
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M  END

  Mrv1652309092209122D          

 49 50  0  0  1  0            999 V2000
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   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171  -11.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565  -11.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309  -14.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559  -12.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 43 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281068

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1

> <INCHI_KEY>
FBGYKZFPASGIAM-LKWSRBIKSA-N

> <FORMULA>
C40H54O8S

> <MOLECULAR_WEIGHT>
694.92

> <EXACT_MASS>
694.353939873

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.57439017754206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
5.002811852972841

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.34339394539576

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4461135719190272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4034980826686434

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
207.87350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -25.340  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -23.190  -1.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -22.467  -3.026   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.992 -21.920   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.012 -21.920   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   45  S   UNK     0      -4.001 -25.410   0.000  0.00  0.00           S+0
HETATM   46  O   UNK     0      -2.667 -24.640   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.231 -26.744   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.771 -24.076   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   38                                                  
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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    3   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   43    2                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
4-Ketonostoxanthin 3-sulfuric acid	Generator
4-Ketonostoxanthin 3-sulphate	Generator
4-Ketonostoxanthin 3-sulphuric acid	Generator

Chemical Formula

C₄₀H₅₄O₈S

Average Mass

694.9200 Da

Monoisotopic Mass

694.35394 Da

IUPAC Name

[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1

InChI Key

FBGYKZFPASGIAM-LKWSRBIKSA-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

Not Available

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
Cyclohexenone
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
1,2-diol
Ketone
Secondary alcohol
Cyclic ketone
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	5	ChemAxon
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	207.87 m³·mol⁻¹	ChemAxon
Polarizability	81.57 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

17220943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid (NP0281068)

MOL for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

3D MOL for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

3D SDF for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

3D-SDF for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

PDB for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

3D PDB for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

SMILES for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

INCHI for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

Structure for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)

3D Structure for NP0281068 ([(1r,6r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s,5r)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid)