NP-MRD: Showing NP-Card for (1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate (NP0312797)

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Record Information

Version

2.0

Created at

2022-09-11 09:53:33 UTC

Updated at

2022-09-11 09:53:33 UTC

NP-MRD ID

NP0312797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate

Description

(1S,3R)-3-hydroxy-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-17-oxo-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate 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. (1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate is found in Dictyota spiralis. Based on a literature review very few articles have been published on (1S,3R)-3-hydroxy-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-17-oxo-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211532D          

 49 50  0  0  1  0            999 V2000
   12.6456  -11.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9311  -11.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9311  -10.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167  -11.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5022  -11.1308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7877  -11.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733  -11.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911  -11.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2608  -10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733  -10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299  -10.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720  -10.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727  -10.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -8.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9747   -8.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -9.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -9.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -8.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -7.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3781   -6.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -7.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -7.8805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8549   -7.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -8.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877   -9.8933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2574   -9.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180   -9.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5022  -10.3058    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  0  0  0  0
 18 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
 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 10 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  6  0  0  0
 46 49  1  0  0  0  0
  5 49  1  0  0  0  0
M  END

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
   14.4411   -2.8204    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5598   -2.2017    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7139   -2.6145   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6203   -1.2397    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8349   -0.7054   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4259   -1.1597    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392   -0.0834    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0402   -0.6059    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949    0.2226    1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7433    1.0835   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    1.9109   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    2.6628   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    2.1118   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    1.8202   -3.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    1.8664   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    1.3325   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    1.1314   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    0.6276   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.4304   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.1571   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -0.1862   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.4918   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -0.3470   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -0.9735   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -1.8379   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.6175    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -1.3369    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -1.0827    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084   -1.9272    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -3.1397    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7621   -1.6844    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5113   -2.7486    2.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3258   -0.5028    2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3073    0.2528    1.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7615    1.3272    2.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5284   -0.4816    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1615   -1.3521    2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5933    0.6014    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4540   -1.2992    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5516   -0.8321   -0.9389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8861   -1.9840   -1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4740    0.1309   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7303    0.9596    0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5340    1.8071    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7252    1.9150    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944    1.5113   -0.9419 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381    2.9868   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213    1.3481   -2.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0847    0.7449   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6612   -1.9827    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4042   -3.0847    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9646   -3.6554    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2316   -1.2100   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612   -2.0449    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608   -1.5579   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -0.1246    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024   -0.5929   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -1.6956    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.2174    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -0.5334    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6618    0.1767    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    3.5590   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    0.8739   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854    1.6480   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    2.5850   -3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    2.1073    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807    1.0577   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    1.5059   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.6070   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    0.6961    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.2087   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    0.0351   -3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.0292   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.3193   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.2481    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.2784   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -2.8293   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4407   -2.2033   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4450   -3.6917    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5167   -1.2726   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3385   -2.4077    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1329   -0.4685   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0082   -1.7242   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4431    0.8987   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4557   -0.2843   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7767    1.7122    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    1.5892    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5573    3.6302   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3183    1.4158   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0051    0.9349   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
M  END


  Mrv1652309112211532D          

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    6.9299  -10.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720  -10.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9293   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0727   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727  -10.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -8.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9747   -8.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -9.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -9.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -8.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -7.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3781   -6.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -7.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -7.8805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8549   -7.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -8.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877   -9.8933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2574   -9.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180   -9.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5022  -10.3058    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  0  0  0  0
 18 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
 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
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 10 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  6  0  0  0
 46 49  1  0  0  0  0
  5 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)[C@](C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O7/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(49-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42(48)39(8,9)24-34(44)25-41(42,11)47/h12-22,34-35,44,46-48H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1

> <INCHI_KEY>
TZTFIZUHAXDGQM-ABBNZJFMSA-N

> <FORMULA>
C42H60O7

> <MOLECULAR_WEIGHT>
676.935

> <EXACT_MASS>
676.433904272

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.93541712386835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-3-hydroxy-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-17-oxo-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate

> <JCHEM_LOGP>
5.665998024333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.946518592126171

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.95164815150552

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7369245707108423

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
206.2693000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
fucoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      23.605 -21.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.271 -20.777   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.271 -19.237   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.938 -21.547   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.604 -20.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.270 -21.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.937 -20.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.410 -22.225   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.420 -20.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.937 -19.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.603 -18.467   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.269 -17.697   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.936 -18.467   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.936 -20.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.602 -17.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.268 -18.467   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.935 -17.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.601 -18.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.601 -20.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.267 -17.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.934 -18.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.600 -17.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.266 -18.467   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.933 -17.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.933 -16.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.401 -18.467   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.735 -17.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.068 -18.467   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.402 -17.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.402 -16.157   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.736 -18.467   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.736 -20.007   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.069 -17.697   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.069 -16.157   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.553 -16.425   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.586 -16.425   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.059 -17.872   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.920 -17.195   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.576 -15.245   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.049 -13.798   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.039 -12.618   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.533 -13.531   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.543 -14.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.329 -13.762   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.078 -15.186   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.270 -18.467   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.281 -17.288   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.260 -17.288   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.604 -19.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   43                                             
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   34   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   10   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46    5                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R)-3-Hydroxy-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-17-oxo-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetic acid	Generator

Chemical Formula

C₄₂H₆₀O₇

Average Mass

676.9350 Da

Monoisotopic Mass

676.43390 Da

IUPAC Name

Traditional Name

fucoxanthin

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)[C@](C)(O)C1

InChI Identifier

InChI=1S/C42H60O7/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(49-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42(48)39(8,9)24-34(44)25-41(42,11)47/h12-22,34-35,44,46-48H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1

InChI Key

TZTFIZUHAXDGQM-ABBNZJFMSA-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
Dictyota spiralis	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
B'-hydroxy-alpha,beta-unsaturated-ketone
Cyclohexanol
Cyclitol or derivatives
Beta-hydroxy ketone
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Alpha,beta-unsaturated ketone
Tertiary alcohol
Cyclic alcohol
Enone
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
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	5.67	ChemAxon
pKa (Strongest Acidic)	12.95	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	206.27 m³·mol⁻¹	ChemAxon
Polarizability	79.94 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

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

20054917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate (NP0312797)

MOL for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

3D MOL for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

3D SDF for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

3D-SDF for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

PDB for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

3D PDB for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

SMILES for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

INCHI for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

Structure for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)

3D Structure for NP0312797 ((1s,3r)-3-hydroxy-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-17-oxo-18-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]cyclohexyl acetate)