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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:16:05 UTC

Update Date

2021-09-24 10:16:05 UTC

HMDB ID

HMDB0304501

Secondary Accession Numbers

None

Metabolite Identification

Common Name

torulene

Description

Torulene can be found in a number of food items such as spinach, sparkleberry, cherimoya, and rye, which makes torulene a potential biomarker for the consumption of these food products. Torulene (3',4'-didehydro-beta,gamma-carotene) is a carotene (a hydrocarbon carotenoid) which is notable for being synthesized by red pea aphids (Acyrthosiphon pisum), imparting the natural red color to the aphids, which aids in their camouflage and escape from predation. The aphids have gained the ability to synthesize torulene by horizontal gene transfer of a number of genes for carotenoid synthesis, apparently from fungi. Plants, fungi, and microorganisms can synthesize carotenoids, but torulene made by pea aphids is the only carotenoid known to be synthesized by an organism in the animal kingdom .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 04121516392D          

 40 40  0  0  0  0            999 V2000
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    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
    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
    9.2881    1.2375    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
   15.0039    1.2375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END

HMDB0304501
     RDKit          3D
torulene
 94 94  0  0  0  0  0  0  0  0999 V2000
   17.3316    0.1327    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9583    0.9545   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0018    1.5914   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6937    1.1068   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6603    0.4795   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910    0.6227   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198    0.0200    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433   -0.8177    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751    0.2215    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -0.3136    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6852   -0.0724    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -0.5391    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -1.4283    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -0.1762    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -0.6109    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.2109    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.5743    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -1.4139    2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.1294    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.4407    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.0442   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.2335    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    0.1991   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.0201   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.1181    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    0.2524   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -0.0573   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1448    0.3536   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582    1.1032   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753    0.0423   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5496    0.3958   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9333    0.2065   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8579    0.6610   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3499    1.3107   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3257    0.4885   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6781   -0.8049   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5257   -1.4284    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5454   -0.3554    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3960    0.7560    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7164   -0.9479    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8301   -0.8630    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4255    0.0446    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9327    0.5634    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9631    1.0471   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7388    1.5548   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478    2.6622   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3514    1.6919   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9609   -0.1213    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1475    1.2352   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732   -1.5887    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528   -0.2212    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -1.4156    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8907    0.8447   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -0.9241    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1734   -0.8765    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -2.2706    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3222    0.4607   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -1.2320    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.4167   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.2580    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.0933    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -2.4711    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.4877   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.0380    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.6314   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -0.8407    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    1.7510   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    1.6264   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.3516   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.7073    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249    0.8202   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2337   -0.6166    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554    2.0174   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7404    1.3599   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    0.4219   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5696   -0.4801    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9738   -2.1748   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9029   -1.9383    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2015    1.7293    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0731    0.9161    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4547   -1.2173    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402   -1.8354    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1007   -0.1736    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 37 88  1  0
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 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
M  END


  Mrv0541 04121516392D          

 40 40  0  0  0  0            999 V2000
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    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
    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
    9.2881    1.2375    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
   15.0039    1.2375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304501

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC=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=C\C1=C(C)CCCC1(C)C

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

> <INCHI_KEY>
AIBOHNYYKWYQMM-GELUXPMISA-N

> <FORMULA>
C40H54

> <MOLECULAR_WEIGHT>
534.872

> <EXACT_MASS>
534.422551739

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69693939078486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
11.166034802999999

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
195.8255000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304501
     RDKit          3D
torulene
 94 94  0  0  0  0  0  0  0  0999 V2000
   17.3316    0.1327    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9583    0.9545   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0018    1.5914   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6937    1.1068   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6603    0.4795   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910    0.6227   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198    0.0200    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433   -0.8177    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751    0.2215    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -0.3136    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6852   -0.0724    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -0.5391    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -1.4283    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -0.1762    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -0.6109    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.2109    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.5743    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -1.4139    2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.1294    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.4407    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.0442   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.2335    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    0.1991   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.0201   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.1181    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    0.2524   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -0.0573   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1448    0.3536   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582    1.1032   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753    0.0423   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5496    0.3958   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9333    0.2065   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8579    0.6610   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3499    1.3107   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3257    0.4885   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6781   -0.8049   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5257   -1.4284    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5454   -0.3554    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3960    0.7560    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7164   -0.9479    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8301   -0.8630    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4255    0.0446    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9327    0.5634    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9631    1.0471   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7388    1.5548   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478    2.6622   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3514    1.6919   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9609   -0.1213    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1475    1.2352   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732   -1.5887    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528   -0.2212    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -1.4156    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8907    0.8447   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -0.9241    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    0.5688   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -0.8765    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -2.2706    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -1.8885    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    0.4607   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -1.2320    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.4167   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.2580    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.0933    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -2.4711    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.4877   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.0380    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.6314   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -0.8407    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    1.7510   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    1.6264   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.3516   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.7073    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249    0.8202   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2337   -0.6166    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554    2.0174   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7404    1.3599   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    0.4219   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5696   -0.4801    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3767    0.9308   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7396    0.6377   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2396    1.6055   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8572    2.2715   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8297    1.3727   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7402    0.4063   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9999   -1.5736   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5832   -0.6981    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9738   -2.1748   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9029   -1.9383    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2015    1.7293    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4437    0.4348    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0731    0.9161    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4547   -1.2173    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402   -1.8354    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1007   -0.1736    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 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  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 32  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
  4 47  1  0
  5 48  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
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 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

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   14                                                            
CONECT   38   10                                                            
CONECT   39    6                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0304501
HETATM    1  C1  UNL     1      17.332   0.133   0.481  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.958   0.955  -0.708  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.002   1.591  -1.538  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.694   1.107  -1.000  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.660   0.479  -0.170  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.391   0.623  -0.440  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.320   0.020   0.354  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.643  -0.818   1.520  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.075   0.221   0.018  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.908  -0.314   0.718  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.685  -0.072   0.334  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.459  -0.539   0.939  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.438  -1.428   2.128  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.300  -0.176   0.403  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.039  -0.611   0.973  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.922  -0.211   0.379  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.599  -0.574   0.855  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.399  -1.414   2.061  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.536  -0.129   0.182  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.170  -0.441   0.588  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.831   0.044  -0.148  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.210  -0.234   0.217  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.253   0.199  -0.455  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.066   1.020  -1.665  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.603  -0.118   0.027  1.00  0.00           C  
HETATM   26  C26 UNL     1      -5.711   0.252  -0.573  1.00  0.00           C  
HETATM   27  C27 UNL     1      -7.052  -0.057  -0.096  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.145   0.354  -0.786  1.00  0.00           C  
HETATM   29  C29 UNL     1      -7.858   1.103  -2.005  1.00  0.00           C  
HETATM   30  C30 UNL     1      -9.475   0.042  -0.234  1.00  0.00           C  
HETATM   31  C31 UNL     1     -10.550   0.396  -0.867  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.933   0.207  -0.525  1.00  0.00           C  
HETATM   33  C33 UNL     1     -12.858   0.661  -1.414  1.00  0.00           C  
HETATM   34  C34 UNL     1     -12.350   1.311  -2.647  1.00  0.00           C  
HETATM   35  C35 UNL     1     -14.326   0.488  -1.192  1.00  0.00           C  
HETATM   36  C36 UNL     1     -14.678  -0.805  -0.541  1.00  0.00           C  
HETATM   37  C37 UNL     1     -13.526  -1.428   0.198  1.00  0.00           C  
HETATM   38  C38 UNL     1     -12.545  -0.355   0.677  1.00  0.00           C  
HETATM   39  C39 UNL     1     -13.396   0.756   1.336  1.00  0.00           C  
HETATM   40  C40 UNL     1     -11.716  -0.948   1.737  1.00  0.00           C  
HETATM   41  H1  UNL     1      16.830  -0.863   0.337  1.00  0.00           H  
HETATM   42  H2  UNL     1      18.426   0.045   0.512  1.00  0.00           H  
HETATM   43  H3  UNL     1      16.933   0.563   1.426  1.00  0.00           H  
HETATM   44  H4  UNL     1      18.963   1.047  -1.429  1.00  0.00           H  
HETATM   45  H5  UNL     1      17.739   1.555  -2.616  1.00  0.00           H  
HETATM   46  H6  UNL     1      18.148   2.662  -1.279  1.00  0.00           H  
HETATM   47  H7  UNL     1      15.351   1.692  -1.858  1.00  0.00           H  
HETATM   48  H8  UNL     1      14.961  -0.121   0.691  1.00  0.00           H  
HETATM   49  H9  UNL     1      13.148   1.235  -1.321  1.00  0.00           H  
HETATM   50  H10 UNL     1      11.873  -1.589   1.763  1.00  0.00           H  
HETATM   51  H11 UNL     1      12.753  -0.221   2.463  1.00  0.00           H  
HETATM   52  H12 UNL     1      13.572  -1.416   1.299  1.00  0.00           H  
HETATM   53  H13 UNL     1      10.891   0.845  -0.864  1.00  0.00           H  
HETATM   54  H14 UNL     1      10.045  -0.924   1.586  1.00  0.00           H  
HETATM   55  H15 UNL     1       8.598   0.569  -0.563  1.00  0.00           H  
HETATM   56  H16 UNL     1       7.173  -0.877   3.045  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.697  -2.271   2.025  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.461  -1.888   2.260  1.00  0.00           H  
HETATM   59  H19 UNL     1       6.322   0.461  -0.481  1.00  0.00           H  
HETATM   60  H20 UNL     1       5.026  -1.232   1.839  1.00  0.00           H  
HETATM   61  H21 UNL     1       4.005   0.417  -0.502  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.274  -1.258   2.735  1.00  0.00           H  
HETATM   63  H23 UNL     1       1.511  -1.093   2.665  1.00  0.00           H  
HETATM   64  H24 UNL     1       2.330  -2.471   1.759  1.00  0.00           H  
HETATM   65  H25 UNL     1       1.728   0.488  -0.703  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.062  -1.038   1.442  1.00  0.00           H  
HETATM   67  H27 UNL     1      -0.555   0.631  -1.004  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.408  -0.841   1.102  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.899   1.751  -1.784  1.00  0.00           H  
HETATM   70  H30 UNL     1      -2.134   1.626  -1.633  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.085   0.352  -2.564  1.00  0.00           H  
HETATM   72  H32 UNL     1      -4.738  -0.707   0.947  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.625   0.820  -1.486  1.00  0.00           H  
HETATM   74  H34 UNL     1      -7.234  -0.617   0.811  1.00  0.00           H  
HETATM   75  H35 UNL     1      -7.255   2.017  -1.757  1.00  0.00           H  
HETATM   76  H36 UNL     1      -8.740   1.360  -2.583  1.00  0.00           H  
HETATM   77  H37 UNL     1      -7.243   0.422  -2.665  1.00  0.00           H  
HETATM   78  H38 UNL     1      -9.570  -0.480   0.682  1.00  0.00           H  
HETATM   79  H39 UNL     1     -10.377   0.931  -1.822  1.00  0.00           H  
HETATM   80  H40 UNL     1     -11.740   0.638  -3.282  1.00  0.00           H  
HETATM   81  H41 UNL     1     -13.240   1.605  -3.276  1.00  0.00           H  
HETATM   82  H42 UNL     1     -11.857   2.272  -2.394  1.00  0.00           H  
HETATM   83  H43 UNL     1     -14.830   1.373  -0.798  1.00  0.00           H  
HETATM   84  H44 UNL     1     -14.740   0.406  -2.262  1.00  0.00           H  
HETATM   85  H45 UNL     1     -15.000  -1.574  -1.307  1.00  0.00           H  
HETATM   86  H46 UNL     1     -15.583  -0.698   0.108  1.00  0.00           H  
HETATM   87  H47 UNL     1     -12.974  -2.175  -0.395  1.00  0.00           H  
HETATM   88  H48 UNL     1     -13.903  -1.938   1.107  1.00  0.00           H  
HETATM   89  H49 UNL     1     -13.202   1.729   0.845  1.00  0.00           H  
HETATM   90  H50 UNL     1     -14.444   0.435   1.357  1.00  0.00           H  
HETATM   91  H51 UNL     1     -13.073   0.916   2.403  1.00  0.00           H  
HETATM   92  H52 UNL     1     -12.455  -1.217   2.584  1.00  0.00           H  
HETATM   93  H53 UNL     1     -11.140  -1.835   1.486  1.00  0.00           H  
HETATM   94  H54 UNL     1     -11.101  -0.174   2.230  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   49
CONECT    7    8    9    9
CONECT    8   50   51   52
CONECT    9   10   53
CONECT   10   11   11   54
CONECT   11   12   55
CONECT   12   13   14   14
CONECT   13   56   57   58
CONECT   14   15   59
CONECT   15   16   16   60
CONECT   16   17   61
CONECT   17   18   19   19
CONECT   18   62   63   64
CONECT   19   20   65
CONECT   20   21   21   66
CONECT   21   22   67
CONECT   22   23   23   68
CONECT   23   24   25
CONECT   24   69   70   71
CONECT   25   26   26   72
CONECT   26   27   73
CONECT   27   28   28   74
CONECT   28   29   30
CONECT   29   75   76   77
CONECT   30   31   31   78
CONECT   31   32   79
CONECT   32   33   33   38
CONECT   33   34   35
CONECT   34   80   81   82
CONECT   35   36   83   84
CONECT   36   37   85   86
CONECT   37   38   87   88
CONECT   38   39   40
CONECT   39   89   90   91
CONECT   40   92   93   94
END

HMDB0304501
     RDKit          3D
torulene
 94 94  0  0  0  0  0  0  0  0999 V2000
   17.3316    0.1327    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9583    0.9545   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0018    1.5914   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6937    1.1068   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6603    0.4795   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910    0.6227   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198    0.0200    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433   -0.8177    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751    0.2215    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -0.3136    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6852   -0.0724    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -0.5391    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -1.4283    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -0.1762    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -0.6109    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.2109    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.5743    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -1.4139    2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.1294    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.4407    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.0442   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.2335    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    0.1991   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.0201   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.1181    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    0.2524   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -0.0573   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1448    0.3536   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582    1.1032   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753    0.0423   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5496    0.3958   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9333    0.2065   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8579    0.6610   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3499    1.3107   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3257    0.4885   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6781   -0.8049   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5257   -1.4284    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5454   -0.3554    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3960    0.7560    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7164   -0.9479    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8301   -0.8630    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4255    0.0446    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9327    0.5634    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9631    1.0471   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7388    1.5548   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478    2.6622   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3514    1.6919   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9609   -0.1213    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1475    1.2352   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732   -1.5887    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528   -0.2212    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -1.4156    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8907    0.8447   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -0.9241    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    0.5688   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -0.8765    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -2.2706    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -1.8885    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    0.4607   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -1.2320    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.4167   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.2580    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.0933    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -2.4711    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.4877   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.0380    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.6314   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -0.8407    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    1.7510   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    1.6264   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.3516   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.7073    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249    0.8202   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2337   -0.6166    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554    2.0174   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7404    1.3599   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    0.4219   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5696   -0.4801    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3767    0.9308   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7396    0.6377   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2396    1.6055   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8572    2.2715   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8297    1.3727   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7402    0.4063   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9999   -1.5736   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5832   -0.6981    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9738   -2.1748   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9029   -1.9383    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2015    1.7293    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4437    0.4348    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0731    0.9161    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4547   -1.2173    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402   -1.8354    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1007   -0.1736    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 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  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 32  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
  4 47  1  0
  5 48  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
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄

Average Molecular Weight

534.872

Monoisotopic Molecular Weight

534.422551739

IUPAC Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

Traditional Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

CAS Registry Number

Not Available

SMILES

CC(C)=CC=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=C\C1=C(C)CCCC1(C)C

InChI Identifier

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

InChI Key

AIBOHNYYKWYQMM-GELUXPMISA-N

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

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.42	ALOGPS
logP	11.17	ChemAxon
logS	-6.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.83 m³·mol⁻¹	ChemAxon
Polarizability	71.7 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	244.011	32859911
AllCCS	[M+H-H2O]+	242.294	32859911
AllCCS	[M+Na]+	246.06	32859911
AllCCS	[M+NH4]+	245.602	32859911
AllCCS	[M-H]-	218.707	32859911
AllCCS	[M+Na-2H]-	221.099	32859911
AllCCS	[M+HCOO]-	223.883	32859911
DeepCCS	[M+H]+	253.155	30932474
DeepCCS	[M-H]-	251.259	30932474
DeepCCS	[M-2H]-	284.499	30932474
DeepCCS	[M+Na]+	258.792	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 10V, Positive-QTOF	splash10-000j-1328690000-74036a4e01deb3b1db0b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 20V, Positive-QTOF	splash10-0002-0329300000-f5ce935ceed2ee39d25a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 40V, Positive-QTOF	splash10-0002-1129200000-679fb53d98f144a9f70f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 10V, Negative-QTOF	splash10-001i-0000090000-93bed3d2e1eae06d5390	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 20V, Negative-QTOF	splash10-001i-0000190000-44751955718cc78ca899	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 40V, Negative-QTOF	splash10-014i-0339470000-af3a5fc191b93660bd07	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 10V, Positive-QTOF	splash10-000l-0239840000-cc72600ce9ddfe18eb98	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 20V, Positive-QTOF	splash10-0f96-8126900000-625679b29e42bf9b33dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 40V, Positive-QTOF	splash10-00tr-7958820000-12e3de0dee1075e8bb17	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 10V, Negative-QTOF	splash10-001i-0012190000-4c40b7c0e612499ddebc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 20V, Negative-QTOF	splash10-053s-1958330000-c30e151443397d2a4048	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - torulene 40V, Negative-QTOF	splash10-0ar1-1619320000-41ff734c864dfdbcc67d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031202

KNApSAcK ID

Not Available

Chemspider ID

59696767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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References

Synthesis Reference

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Material Safety Data Sheet (MSDS)

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General References

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Showing metabocard for torulene (HMDB0304501)

MOL for HMDB0304501 (torulene)

3D MOL for HMDB0304501 (torulene)

3D SDF for HMDB0304501 (torulene)

3D-SDF for HMDB0304501 (torulene)

PDB for HMDB0304501 (torulene)

3D PDB for HMDB0304501 (torulene)

SMILES for HMDB0304501 (torulene)

INCHI for HMDB0304501 (torulene)

Structure for HMDB0304501 (torulene)

3D Structure for HMDB0304501 (torulene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra