NP-MRD: Showing NP-Card for (2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (NP0324567)

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Record Information

Version

2.0

Created at

2022-09-12 04:43:27 UTC

Updated at

2022-09-12 04:43:28 UTC

NP-MRD ID

NP0324567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

Description

Cucurbitaxanthin B 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. (2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol is found in Cucurbita maxima. Based on a literature review very few articles have been published on Cucurbitaxanthin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206432D          

 44 47  0  0  1  0            999 V2000
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3076   -8.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -9.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3112   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5983   -7.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9275   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -8.6842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9328   -9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -8.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    2.1766    0.4451    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.1172    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -1.6887    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.2165    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -2.1077    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -1.6543   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.8956   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -3.6480   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -2.1927   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -1.2632    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5957   -2.0102   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0989   -0.4079   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9032    1.7345    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7772    0.9005    1.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8484    1.8882    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1532   -0.0317    2.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -0.4910    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.3576    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    0.2761    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940    0.5406   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.1466   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    0.9537   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392    1.3060   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    1.7147   -0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3530    3.0096   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1987    2.3583    0.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1302    3.1092    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3370    1.8316    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6504    0.3766    0.9891 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2 27  1  0
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 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 18 63  1  6
 19 64  1  0
 19 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
M  END


  Mrv1652309122206432D          

 44 47  0  0  1  0            999 V2000
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3076   -8.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -9.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3112   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5983   -7.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9275   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -8.6842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9328   -9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -8.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12O[C@@H](CC1(C)C)C[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39?,40-/m0/s1

> <INCHI_KEY>
WBXYNQBROQPCES-KOGQATKBSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.07582111794864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <JCHEM_LOGP>
7.257461110666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.155475980277217

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.692463330746836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
192.32700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.741  -8.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.971  -9.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.741 -10.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.281 -10.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.051 -12.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.591 -12.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.361 -10.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.361 -13.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.901 -13.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.671 -14.877   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -21.107 -16.403   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -22.211 -17.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.981 -16.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.211 -14.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -23.517 -14.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.265 -13.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.671 -17.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.901 -16.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.541 -16.933   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -18.541 -15.487   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.431  -9.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.661  -8.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.121  -8.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.351  -6.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.811  -6.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.041  -8.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.421  -5.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
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   14   18                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12O[C@@H](CC1(C)C)C[C@@]2(C)O

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39?,40-/m0/s1

InChI Key

WBXYNQBROQPCES-KOGQATKBSA-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
Cucurbita maxima	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
Oxepane
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022954

Chemspider ID

17220890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (NP0324567)

MOL for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D MOL for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D SDF for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D-SDF for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

PDB for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D PDB for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

SMILES for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

INCHI for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

Structure for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D Structure for NP0324567 ((2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)