NP-MRD: Showing NP-Card for 3,4-Didehydro-psi,psi-carotene (NP0065658)

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Record Information

Version

2.0

Created at

2022-04-28 09:51:34 UTC

Updated at

2022-04-28 09:51:34 UTC

NP-MRD ID

NP0065658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-Didehydro-psi,psi-carotene

Description

All-trans-3,4-didehydrolycopene 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, all-trans-3,4-didehydrolycopene is considered to be an isoprenoid lipid molecule. 3,4-Didehydro-psi,psi-carotene is found in Aleuria aurantia , Coccinella septempunctata, Illinoia liriodendri, Lycogala epidendrum, Macrosiphum liriodendri and Neurospora crassa. All-trans-3,4-didehydrolycopene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533007131514122D          

 58 57  0  0  0  0            999 V2000
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    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
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  2  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
 46 17  1  0  0  0  0
 47 18  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 25  1  0  0  0  0
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 55 29  1  0  0  0  0
 56 30  1  0  0  0  0
 57 31  1  0  0  0  0
 58 32  1  0  0  0  0
M  END

     RDKit          3D

 94 93  0  0  0  0  0  0  0  0999 V2000
   17.2086    2.2002    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3133    2.5692    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9581    3.2685    2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0386    2.3198    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    1.6337    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0517    1.4515    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1420    0.8030   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6828    0.2746   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8619    0.6777    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236    0.0204   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -0.0374   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033   -0.6574   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712   -1.3166   -2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -0.5944   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -1.1845   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -1.0272   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.5322   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -2.3560   -2.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.2403   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -1.6485   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -1.2069   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.5592   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.9889   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.0575    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -1.3210   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.6683    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -0.9654    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138   -0.3086    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2180    0.7594    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1459   -0.6192    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0766    0.0249    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7747    1.7005    2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2691   -0.9391    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2633   -1.1653   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1155   -1.1706   -2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4553    0.9129   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4860    3.1107   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7898    1.4894   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1843    1.8372    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889    2.5382    3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3975    4.2203    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1853    3.4197    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4781    2.6395    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8253    1.2565   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5345    1.8639    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9744   -0.7723   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4720    1.0755    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1945   -0.0611    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -1.7552   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -0.4408   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -2.4984   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -3.3857   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -1.8624   -3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.6101   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -2.3044   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -0.5675    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -2.2503   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -0.6403    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.7356    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    0.4986    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -2.0503   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    0.0946    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477   -1.7456   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7260    1.5186   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
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  3 46  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
M  END


  Mrv1533007131514122D          

 58 57  0  0  0  0            999 V2000
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    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
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  2  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
 46 17  1  0  0  0  0
 47 18  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 25  1  0  0  0  0
 52 26  1  0  0  0  0
 53 27  1  0  0  0  0
 54 28  1  0  0  0  0
 55 29  1  0  0  0  0
 56 30  1  0  0  0  0
 57 31  1  0  0  0  0
 58 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
OCMSUPSDVXKDFY-FQMRBFJQSA-N

> <FORMULA>
C40H54

> <MOLECULAR_WEIGHT>
534.872

> <EXACT_MASS>
534.422551739

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9047341233304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
11.569910162666666

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
198.92260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-didehydrolycopene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       9.240   2.667   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.160   5.335   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      23.100  10.669   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      13.860   5.335   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      18.480   8.002   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.080  -0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.470   6.668   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      20.020  13.337   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.780   8.002   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      17.710  12.003   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.090   9.336   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      15.400  10.669   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000  -2.667   0.000  0.00  0.00           H+0
CONECT    1   33                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   21   41                                                  
CONECT   12   11   22   42                                                  
CONECT   13   19   23   43                                                  
CONECT   14   20   24                                                       
CONECT   15   25   29   44                                                  
CONECT   16   26   30   45                                                  
CONECT   17   27   31   46                                                  
CONECT   18   28   32   47                                                  
CONECT   19   13   33                                                       
CONECT   20   14   34                                                       
CONECT   21   11   35   48                                                  
CONECT   22   12   36   49                                                  
CONECT   23   13   37   50                                                  
CONECT   24   14   38                                                       
CONECT   25   15   35   51                                                  
CONECT   26   16   36   52                                                  
CONECT   27   17   37   53                                                  
CONECT   28   18   38   54                                                  
CONECT   29   15   39   55                                                  
CONECT   30   16   40   56                                                  
CONECT   31   17   39   57                                                  
CONECT   32   18   40   58                                                  
CONECT   33    1    2   19                                                  
CONECT   34    3    4   20                                                  
CONECT   35    5   21   25                                                  
CONECT   36    6   22   26                                                  
CONECT   37    7   23   27                                                  
CONECT   38    8   24   28                                                  
CONECT   39    9   29   31                                                  
CONECT   40   10   30   32                                                  
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

View in JSmol

Synonyms

Value	Source
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene	ChEBI
(all-e)-3,4-Didehydrolycopene	ChEBI
3,4-Dehydrolycopene	ChEBI
3,4-Didehydrolycopene	ChEBI

Chemical Formula

C₄₀H₅₄

Average Mass

534.8720 Da

Monoisotopic Mass

534.42255 Da

IUPAC Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene

Traditional Name

3,4-didehydrolycopene

CAS Registry Number

Not Available

SMILES

[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChI Key

OCMSUPSDVXKDFY-FQMRBFJQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aleuria aurantia	Fungi	KNApSAcK
Coccinella septempunctata	Animalia	KNApSAcK
Illinoia liriodendri	LOTUS Database	35616633
Lycogala epidendrum	Amoebozoa	KNApSAcK
Macrosiphum liriodendri	Animalia	KNApSAcK
Neurospora crassa	Fungi	KNApSAcK

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
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic carotene (CHEBI:62474 )
C40 isoprenoids (tetraterpenes) (C15867 )
C40 isoprenoids (tetraterpenes) (LMPR01070087 )

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	9.08	ALOGPS
logP	11.57	ChemAxon
logS	-6	ALOGPS
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	198.92 m³·mol⁻¹	ChemAxon
Polarizability	73.9 Å³	ChemAxon
Number of Rings	0	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

FDB030662

KNApSAcK ID

C00022822

Chemspider ID

Not Available

KEGG Compound ID

C15867

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061227

PDB ID

Not Available

ChEBI ID

62474

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,4-Didehydro-psi,psi-carotene (NP0065658)

MOL for NP0065658 (3,4-Didehydro-psi,psi-carotene)

3D MOL for NP0065658 (3,4-Didehydro-psi,psi-carotene)

3D SDF for NP0065658 (3,4-Didehydro-psi,psi-carotene)

3D-SDF for NP0065658 (3,4-Didehydro-psi,psi-carotene)

PDB for NP0065658 (3,4-Didehydro-psi,psi-carotene)

3D PDB for NP0065658 (3,4-Didehydro-psi,psi-carotene)

SMILES for NP0065658 (3,4-Didehydro-psi,psi-carotene)

INCHI for NP0065658 (3,4-Didehydro-psi,psi-carotene)

Structure for NP0065658 (3,4-Didehydro-psi,psi-carotene)

3D Structure for NP0065658 (3,4-Didehydro-psi,psi-carotene)