NP-MRD: Showing NP-Card for 6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene (NP0243162)

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Record Information

Version

2.0

Created at

2022-09-07 03:39:04 UTC

Updated at

2022-09-07 03:39:04 UTC

NP-MRD ID

NP0243162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene

Description

Nonaprene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. Thus, nonaprene is considered to be an isoprenoid. 6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene is found in Corynebacterium glutamicum. 6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene was first documented in 2001 (PMID: 11511870). Based on a literature review very few articles have been published on Nonaprene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205392D          

 45 45  0  0  0  0            999 V2000
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    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
  2  4  2  0  0  0  0
  4  5  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   13.2657   -0.0511   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    1.0093   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369    2.3151   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7293    0.4904    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3641    0.8271    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5763   -0.4356    1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850   -0.6228    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -1.8568    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9558    0.1607    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -0.2619   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    0.3377   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -0.5147   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.9879   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543   -0.9659   -2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -1.7870   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2280   -0.9565    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.1404    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.8264    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.7191    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.6563    2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    2.7845    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    1.8363    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    2.3069    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    1.0956    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.1107    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    1.4181    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246    0.3404   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3687    0.5421   -0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6667   -0.1090   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119   -1.0140   -2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8224    0.3668   -2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4681    1.4454   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6545    1.0523   -0.1814 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.4570    0.1587    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 43 45  1  0
 43 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  6
 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  1
 38 95  1  0
 38 96  1  0
 39 97  1  0
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 45109  1  0
M  END


  Mrv1652309072205392D          

 45 45  0  0  0  0            999 V2000
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    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
  2  4  2  0  0  0  0
  4  5  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)=CCC(CC=C(C)C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+

> <INCHI_KEY>
DFDWGGSDLBSJMW-LXKGNRKPSA-N

> <FORMULA>
C45H64

> <MOLECULAR_WEIGHT>
605.007

> <EXACT_MASS>
604.500802061

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.17495306878044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene

> <JCHEM_LOGP>
13.073778990666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
218.72570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.676  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.008   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.341  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.057   3.670   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   32   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₄

Average Mass

605.0070 Da

Monoisotopic Mass

604.50080 Da

IUPAC Name

6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene

Traditional Name

6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)=CCC(CC=C(C)C)C1(C)C

InChI Identifier

InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+

InChI Key

DFDWGGSDLBSJMW-LXKGNRKPSA-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
Corynebacterium glutamicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
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	13.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	218.73 m³·mol⁻¹	ChemAxon
Polarizability	82.17 Å³	ChemAxon
Number of Rings	1	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

C00023076

Chemspider ID

8343206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10167700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krubasik P, Takaichi S, Maoka T, Kobayashi M, Masamoto K, Sandmann G: Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediates. Arch Microbiol. 2001 Sep;176(3):217-23. doi: 10.1007/s002030100315. [PubMed:11511870 ]
LOTUS database [Link]

Showing NP-Card for 6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene (NP0243162)

MOL for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

3D MOL for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

3D SDF for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

3D-SDF for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

PDB for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

3D PDB for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

SMILES for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

INCHI for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

Structure for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)

3D Structure for NP0243162 (6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene)