NP-MRD: Showing NP-Card for 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene (NP0292157)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 23:33:49 UTC

Updated at

2022-09-09 23:33:49 UTC

NP-MRD ID

NP0292157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

Description

Cis-Lycopene 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. 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene is found in Afifella marina, Allomyces javanicus, Calendula officinalis, Citrus reticulata, Cyclamen persicum, Diospyros kaki, Gnaphalium uliginosum, Palisota barteri, Phaffia rhodozyma, Phallus rugulosus, Psidium guajava, Pyracantha angustifolia, Rhodotorula mucilaginosa, Rhodovibrio salinarum, Rosa villosa and Shepherdia canadensis. 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene was first documented in 2017 (PMID: 28345329). Based on a literature review a significant number of articles have been published on cis-Lycopene (PMID: 35696908) (PMID: 34504943) (PMID: 33856048) (PMID: 33271766) (PMID: 32635217) (PMID: 32517202).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201332D          

 40 39  0  0  0  0            999 V2000
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    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
   13.6125    6.4302    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
   11.9625    6.4302    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
   10.7250    5.7158    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
    9.9000    5.7158    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
    8.6625    5.0013    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
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    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
    6.1875    3.5724    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
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    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
    3.3000    1.4289    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
    2.0625    2.1434    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
    1.2375    0.7145    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
    0.0000    0.0000    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
   -0.4125    0.7145    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  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

 96 95  0  0  0  0  0  0  0  0999 V2000
   -9.3997    5.3880    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2699    3.8938    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6642    3.0610    3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890    3.4022    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6162    1.9795    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0661    1.5445    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1680    0.1483    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5337   -0.3987   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1508   -0.6992   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4122   -2.0551   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4038   -2.9541   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0442   -2.6169   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5383   -4.1389   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714   -2.3367   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -2.9229   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -2.4303   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -3.1795   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -4.3122   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -2.9901   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -2.0176    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -1.9065    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -2.7829   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -2.7020   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -3.7182   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.6971    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.7257   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -0.7632    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -0.8509    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169   -1.9490   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.1171    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748    0.0454    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4236    1.0503    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7174    0.9294    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -0.1992    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6244    1.9253    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4269    2.5186    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798    3.1427   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6415    4.4072   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6643    5.0287   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7803    5.1951   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9465    5.8674    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9751    5.4950    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848    5.8440    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3182    2.1650    3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    2.6518    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5052    3.6286    4.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1281    4.0821    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2002    1.3625    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354    1.7957   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4503    2.2592   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5990    1.7127    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6019   -0.7473   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2806    0.3783   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7430   -1.2564    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1637   -0.3207    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4333   -2.3420   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7762   -3.9612   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5112   -4.5000   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -4.5263   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -3.5759   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434   -1.3462    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -3.8947   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -1.5044    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -3.8870   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -4.7125   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -5.1340   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -3.6422   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.3218    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -1.1400    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -3.6035   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -3.1383   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -4.4423   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -4.2057   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.9631    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -2.5186   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    0.0217    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -2.9516   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -1.9631   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.8876   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483    0.9347    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194   -0.7712    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9473    1.8474    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724   -1.1603    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3841   -0.2814    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320   -0.1908   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2912    1.4980    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1069    2.7986    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1393    3.2071    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9240    1.6339    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    2.5529   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050    5.7522   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599    5.5397   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    4.2386   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9234    6.0502   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    5.5360    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7370    4.6070   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 40  1  0
 38 37  2  3
 37 36  1  0
 36 35  1  0
 35 33  1  0
 33 34  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 28  1  0
 28 29  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 17  2  0
 17 18  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 37 90  1  0
 36 88  1  0
 36 89  1  0
 35 86  1  0
 35 87  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 32 82  1  0
 31 81  1  0
 30 80  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 27 76  1  0
 26 75  1  0
 25 74  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 22 70  1  0
 21 69  1  0
 20 68  1  0
 19 67  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 16 63  1  0
 15 62  1  0
 14 61  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 11 57  1  0
 10 56  1  0
  9 55  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  6 50  1  0
  6 51  1  0
  5 48  1  0
  5 49  1  0
  4 47  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
M  END


  Mrv1652309102201332D          

 40 39  0  0  0  0            999 V2000
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    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
   13.6125    6.4302    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
   11.9625    6.4302    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
   10.7250    5.7158    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
    9.9000    5.7158    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
    8.6625    5.0013    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
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    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
    6.1875    3.5724    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
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    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
    3.3000    1.4289    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
    2.0625    2.1434    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
    1.2375    0.7145    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
    0.0000    0.0000    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
   -0.4125    0.7145    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  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3

> <INCHI_KEY>
OAIJSZIZWZSQBC-UHFFFAOYSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.42545790594357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <JCHEM_LOGP>
11.931831819333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
197.8060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.770   1.334   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                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆

Average Mass

536.8880 Da

Monoisotopic Mass

536.43820 Da

IUPAC Name

2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

Traditional Name

2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3

InChI Key

OAIJSZIZWZSQBC-UHFFFAOYSA-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
Afifella marina	LOTUS Database	35616633
Allomyces javanicus	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633
Cyclamen persicum	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Gnaphalium uliginosum	LOTUS Database	35616633
Palisota barteri	LOTUS Database	35616633
Phaffia rhodozyma	LOTUS Database	35616633
Phallus rugulosus	LOTUS Database	35616633
Psidium guajava	LOTUS Database	35616633
Pyracantha angustifolia	LOTUS Database	35616633
Rhodotorula mucilaginosa	LOTUS Database	35616633
Rhodovibrio salinarum	LOTUS Database	35616633
Rosa villosa	LOTUS Database	35616633
Shepherdia canadensis	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
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a carotene (CPD1F-114 )

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	11.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.81 m³·mol⁻¹	ChemAxon
Polarizability	72.43 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

HMDB0250291

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00000909

Chemspider ID

3839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nayak JJ, Anwar S, Krishna P, Chen ZH, Plett JM, Foo E, Cazzonelli CI: Tangerine tomato roots show increased accumulation of acyclic carotenoids, less abscisic acid, drought sensitivity, and impaired endomycorrhizal colonization. Plant Sci. 2022 Aug;321:111308. doi: 10.1016/j.plantsci.2022.111308. Epub 2022 May 5. [PubMed:35696908 ]
Koch M, Furtado JD, Cronje HT, DeKosky ST, Fitzpatrick AL, Lopez OL, Kuller LH, Mukamal KJ, Jensen MK: Plasma antioxidants and risk of dementia in older adults. Alzheimers Dement (N Y). 2021 Sep 5;7(1):e12208. doi: 10.1002/trc2.12208. eCollection 2021. [PubMed:34504943 ]
Yang C, Jiang X, Ma L, Xiong W, Zhang S, Zhang J, Zhang L: Carotenoid composition and antioxidant activities of Chinese orange-colored tomato cultivars and the effects of thermal processing on the bioactive components. J Food Sci. 2021 May;86(5):1751-1765. doi: 10.1111/1750-3841.15682. Epub 2021 Apr 15. [PubMed:33856048 ]
Ghendov-Mosanu A, Cristea E, Patras A, Sturza R, Niculaua M: Rose Hips, a Valuable Source of Antioxidants to Improve Gingerbread Characteristics. Molecules. 2020 Dec 1;25(23):5659. doi: 10.3390/molecules25235659. [PubMed:33271766 ]
Akpolat H, Barineau M, Jackson KA, Akpolat MZ, Francis DM, Chen YJ, Rodriguez-Saona LE: High-Throughput Phenotyping Approach for Screening Major Carotenoids of Tomato by Handheld Raman Spectroscopy Using Chemometric Methods. Sensors (Basel). 2020 Jul 3;20(13):3723. doi: 10.3390/s20133723. [PubMed:32635217 ]
Chiva-Blanch G, Jimenez C, Pinyol M, Herreras Z, Catalan M, Martinez-Huelamo M, Lamuela-Raventos RM, Sala-Vila A, Cofan M, Gilabert R, Jimenez A, Ortega E: 5-cis-, Trans- and Total Lycopene Plasma Concentrations Inversely Relate to Atherosclerotic Plaque Burden in Newly Diagnosed Type 2 Diabetes Subjects. Nutrients. 2020 Jun 6;12(6):1696. doi: 10.3390/nu12061696. [PubMed:32517202 ]
Shanely RA, Zwetsloot JJ, Jurrissen TJ, Hannan LC, Zwetsloot KA, Needle AR, Bishop AE, Wu G, Perkins-Veazie P: Daily watermelon consumption decreases plasma sVCAM-1 levels in overweight and obese postmenopausal women. Nutr Res. 2020 Apr;76:9-19. doi: 10.1016/j.nutres.2020.02.005. Epub 2020 Feb 8. [PubMed:32142970 ]
Lu Q, Li L, Xue S, Yang D, Wang S: Stability of Flavonoid, Carotenoid, Soluble Sugar and Vitamin C in 'Cara Cara' Juice during Storage. Foods. 2019 Sep 16;8(9):417. doi: 10.3390/foods8090417. [PubMed:31527534 ]
Kim S, Oh J, Jang CH, Kim JS: Improvement of cognitive function by Gochujang supplemented with tomato paste in a mouse model. Food Sci Biotechnol. 2019 Feb 6;28(4):1225-1233. doi: 10.1007/s10068-019-00565-0. eCollection 2019 Aug. [PubMed:31275723 ]
Hurtado-Barroso S, Martinez-Huelamo M, Rinaldi de Alvarenga JF, Quifer-Rada P, Vallverdu-Queralt A, Perez-Fernandez S, Lamuela-Raventos RM: Acute Effect of a Single Dose of Tomato Sofrito on Plasmatic Inflammatory Biomarkers in Healthy Men. Nutrients. 2019 Apr 15;11(4):851. doi: 10.3390/nu11040851. [PubMed:30991720 ]
Hanson C, Lyden E, Furtado J, Van Ormer M, White K, Overby N, Anderson-Berry A: Serum Lycopene Concentrations and Associations with Clinical Outcomes in a Cohort of Maternal-Infant Dyads. Nutrients. 2018 Feb 13;10(2):204. doi: 10.3390/nu10020204. [PubMed:29438287 ]
McQuinn RP, Wong B, Giovannoni JJ: AtPDS overexpression in tomato: exposing unique patterns of carotenoid self-regulation and an alternative strategy for the enhancement of fruit carotenoid content. Plant Biotechnol J. 2018 Feb;16(2):482-494. doi: 10.1111/pbi.12789. Epub 2017 Sep 11. [PubMed:28703352 ]
Soares ND, Machado CL, Trindade BB, Lima IC, Gimba ER, Teodoro AJ, Takiya Ch, Borojevic R: Lycopene Extracts from Different Tomato-Based Food Products Induce Apoptosis in Cultured Human Primary Prostate Cancer Cells and Regulate TP53, Bax and Bcl-2 Transcript Expression. Asian Pac J Cancer Prev. 2017 Feb 1;18(2):339-345. doi: 10.22034/APJCP.2017.18.2.339. [PubMed:28345329 ]
LOTUS database [Link]

Showing NP-Card for 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene (NP0292157)

MOL for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

3D MOL for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

3D SDF for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

3D-SDF for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

PDB for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

3D PDB for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

SMILES for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

INCHI for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

Structure for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)

3D Structure for NP0292157 (2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene)