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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:17:11 UTC

Update Date

2021-09-24 08:17:11 UTC

HMDB ID

HMDB0304240

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7,9,9'-cis-neurosporene

Description

7,9,9'-cis-neurosporene is a member of the class of compounds known as carotenes. Carotenes 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. 7,9,9'-cis-neurosporene can be found in a number of food items such as red bell pepper, purple laver, green zucchini, and prunus (cherry, plum), which makes 7,9,9'-cis-neurosporene a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004241522322D          

 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
   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
   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
   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
    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
   11.1375    5.0013    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
   16.0875    7.8592    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 28 27  1  4  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  2  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

HMDB0304240
     RDKit          3D
7,9,9'-cis-neurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
  -15.4723   -1.2971   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4399   -0.7712    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1304   -1.5813    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9512    0.4146   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100    1.0005    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8061    1.6119   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7308    2.0880    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9890    2.8918    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4710    1.6765    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3563    2.0413    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    1.7979    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923    1.1502   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    0.9742   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    0.8267   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    1.1157    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    0.6666    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.8364    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.5880    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.3011    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.3994   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.9948   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -1.1473   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -1.8953   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.1675   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.8627    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -2.4738   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -2.5798    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693   -3.1889   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391   -3.7198   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -3.4399    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8245   -2.9248   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -1.4696   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.7606   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -1.3710   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200    0.7070   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7315    1.0275    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2094    2.4393    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133    2.7495    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953    4.2128    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3867    1.7585    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9720   -1.5143   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1651   -0.4544   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0275   -2.1517   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5693   -1.0908    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5724   -2.6167    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0681   -1.7225    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2825    0.9917   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3472    1.8165    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4445    0.2654    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3865    0.7287   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1490    2.3303   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8453    3.6218    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1716    3.5634    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3442    2.2383    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4594    1.0153   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790    2.6221    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4097    2.1751    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    1.0723   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9082    1.8780   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    0.0105   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    0.3469   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    1.6103    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    0.1552   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    1.4187    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.2492    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.6646    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.4344    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.5286   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.6744   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -0.7731    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -2.4183   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -3.0227   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -1.2437   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.4856    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317   -2.8375   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064   -2.1761    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671   -4.2047   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -4.3386   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756   -2.7935   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -3.0738    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -4.5786    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   -3.3711   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203   -3.3726    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -0.8836    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -2.0170   -2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1013   -1.8653   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924   -0.5508   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6193    1.2967   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3586    0.8465   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9387    0.8853    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892    0.3384    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5244    3.2418   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    4.3639    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7072    4.5569   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0844    4.7753    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9065    1.0457    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2339    2.2234    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8229    1.1459    0.5000 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
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 36 37  1  0
 37 38  2  3
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  1 41  1  0
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  1 43  1  0
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 37 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
M  END


  Mrv1533004241522322D          

 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
   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
   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
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6125    6.4302    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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
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 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>
HMDB0304240

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H58/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/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3

> <INCHI_KEY>
ATCICVFRSJQYDV-UHFFFAOYSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.904

> <EXACT_MASS>
538.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82800119499757

> <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-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
12.293753476

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
196.6894000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304240
     RDKit          3D
7,9,9'-cis-neurosporene
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 40 98  1  0
M  END

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

COMPND    HMDB0304240
HETATM    1  C1  UNL     1     -15.472  -1.297  -0.954  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.440  -0.771   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.130  -1.581   1.200  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.951   0.415  -0.243  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.910   1.000   0.673  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.806   1.612  -0.219  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.731   2.088   0.697  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.989   2.892   1.874  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.471   1.677   0.376  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.356   2.041   1.179  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.082   1.798   0.947  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.492   1.150  -0.171  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.295   0.974  -1.441  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.227   0.827  -0.298  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.261   1.116   0.764  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.013   0.667   0.491  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.910   0.836   1.395  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.016   1.588   2.663  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.713   0.301   1.042  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.533  -0.399  -0.183  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.563  -0.995  -0.601  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.820  -1.147  -0.052  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.894  -1.895  -0.907  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.261  -2.168  -1.987  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.977  -1.863   0.104  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.092  -2.474  -0.438  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.315  -2.580   0.408  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.369  -3.189  -0.100  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.239  -3.720  -1.515  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.615  -3.440   0.578  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.824  -2.925  -0.097  1.00  0.00           C  
HETATM   32  C32 UNL     1       9.945  -1.470  -0.199  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.057  -0.761  -1.286  1.00  0.00           C  
HETATM   34  C34 UNL     1      10.060  -1.371  -2.644  1.00  0.00           C  
HETATM   35  C35 UNL     1      10.420   0.707  -1.208  1.00  0.00           C  
HETATM   36  C36 UNL     1      10.732   1.027   0.232  1.00  0.00           C  
HETATM   37  C37 UNL     1      11.209   2.439   0.331  1.00  0.00           C  
HETATM   38  C38 UNL     1      12.413   2.750   0.796  1.00  0.00           C  
HETATM   39  C39 UNL     1      12.795   4.213   0.842  1.00  0.00           C  
HETATM   40  C40 UNL     1      13.387   1.759   1.302  1.00  0.00           C  
HETATM   41  H1  UNL     1     -14.972  -1.514  -1.928  1.00  0.00           H  
HETATM   42  H2  UNL     1     -16.165  -0.454  -1.183  1.00  0.00           H  
HETATM   43  H3  UNL     1     -16.027  -2.152  -0.606  1.00  0.00           H  
HETATM   44  H4  UNL     1     -14.569  -1.091   2.142  1.00  0.00           H  
HETATM   45  H5  UNL     1     -14.572  -2.617   1.080  1.00  0.00           H  
HETATM   46  H6  UNL     1     -13.068  -1.723   1.424  1.00  0.00           H  
HETATM   47  H7  UNL     1     -14.283   0.992  -1.111  1.00  0.00           H  
HETATM   48  H8  UNL     1     -13.347   1.817   1.280  1.00  0.00           H  
HETATM   49  H9  UNL     1     -12.444   0.265   1.324  1.00  0.00           H  
HETATM   50  H10 UNL     1     -11.387   0.729  -0.817  1.00  0.00           H  
HETATM   51  H11 UNL     1     -12.149   2.330  -0.924  1.00  0.00           H  
HETATM   52  H12 UNL     1     -11.845   3.622   1.614  1.00  0.00           H  
HETATM   53  H13 UNL     1     -10.172   3.563   2.186  1.00  0.00           H  
HETATM   54  H14 UNL     1     -11.344   2.238   2.700  1.00  0.00           H  
HETATM   55  H15 UNL     1      -9.459   1.015  -0.508  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.579   2.622   2.138  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.410   2.175   1.775  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.590   1.072  -2.341  1.00  0.00           H  
HETATM   59  H19 UNL     1      -7.908   1.878  -1.543  1.00  0.00           H  
HETATM   60  H20 UNL     1      -7.731   0.011  -1.558  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.837   0.347  -1.193  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.440   1.610   1.671  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.891   0.155  -0.477  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.981   1.419   3.175  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.178   1.249   3.325  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.918   2.665   2.544  1.00  0.00           H  
HETATM   67  H27 UNL     1       0.123   0.434   1.737  1.00  0.00           H  
HETATM   68  H28 UNL     1      -1.377  -0.529  -0.896  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.313  -1.674  -1.557  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.195  -0.773   0.847  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.995  -2.418  -2.901  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.520  -3.023  -2.108  1.00  0.00           H  
HETATM   73  H33 UNL     1       1.735  -1.244  -2.531  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.958  -1.486   1.038  1.00  0.00           H  
HETATM   75  H35 UNL     1       5.032  -2.837  -1.414  1.00  0.00           H  
HETATM   76  H36 UNL     1       6.306  -2.176   1.373  1.00  0.00           H  
HETATM   77  H37 UNL     1       8.167  -4.205  -1.805  1.00  0.00           H  
HETATM   78  H38 UNL     1       6.338  -4.339  -1.606  1.00  0.00           H  
HETATM   79  H39 UNL     1       7.076  -2.793  -2.151  1.00  0.00           H  
HETATM   80  H40 UNL     1       8.578  -3.074   1.668  1.00  0.00           H  
HETATM   81  H41 UNL     1       8.711  -4.579   0.662  1.00  0.00           H  
HETATM   82  H42 UNL     1       9.920  -3.371  -1.148  1.00  0.00           H  
HETATM   83  H43 UNL     1      10.720  -3.373   0.426  1.00  0.00           H  
HETATM   84  H44 UNL     1       9.915  -0.884   0.751  1.00  0.00           H  
HETATM   85  H45 UNL     1      10.950  -2.017  -2.799  1.00  0.00           H  
HETATM   86  H46 UNL     1       9.101  -1.865  -2.909  1.00  0.00           H  
HETATM   87  H47 UNL     1      10.192  -0.551  -3.390  1.00  0.00           H  
HETATM   88  H48 UNL     1       9.619   1.297  -1.651  1.00  0.00           H  
HETATM   89  H49 UNL     1      11.359   0.847  -1.833  1.00  0.00           H  
HETATM   90  H50 UNL     1       9.939   0.885   0.945  1.00  0.00           H  
HETATM   91  H51 UNL     1      11.589   0.338   0.535  1.00  0.00           H  
HETATM   92  H52 UNL     1      10.524   3.242  -0.006  1.00  0.00           H  
HETATM   93  H53 UNL     1      13.826   4.364   1.224  1.00  0.00           H  
HETATM   94  H54 UNL     1      12.707   4.557  -0.206  1.00  0.00           H  
HETATM   95  H55 UNL     1      12.084   4.775   1.456  1.00  0.00           H  
HETATM   96  H56 UNL     1      12.906   1.046   2.033  1.00  0.00           H  
HETATM   97  H57 UNL     1      14.234   2.223   1.847  1.00  0.00           H  
HETATM   98  H58 UNL     1      13.823   1.146   0.500  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   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   11   56
CONECT   11   12   57
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   19   19
CONECT   18   64   65   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   74
CONECT   26   27   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   33   84
CONECT   33   34   35
CONECT   34   85   86   87
CONECT   35   36   88   89
CONECT   36   37   90   91
CONECT   37   38   38   92
CONECT   38   39   40
CONECT   39   93   94   95
CONECT   40   96   97   98
END

HMDB0304240
     RDKit          3D
7,9,9'-cis-neurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
  -15.4723   -1.2971   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4399   -0.7712    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1304   -1.5813    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9512    0.4146   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100    1.0005    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8061    1.6119   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7308    2.0880    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9890    2.8918    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4710    1.6765    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3563    2.0413    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    1.7979    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923    1.1502   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    0.9742   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    0.8267   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    1.1157    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    0.6666    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.8364    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.5880    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.3011    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.3994   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.9948   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -1.1473   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -1.8953   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.1675   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.8627    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -2.4738   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -2.5798    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693   -3.1889   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391   -3.7198   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -3.4399    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8245   -2.9248   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -1.4696   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.7606   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -1.3710   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200    0.7070   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7315    1.0275    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2094    2.4393    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133    2.7495    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953    4.2128    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3867    1.7585    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9720   -1.5143   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1651   -0.4544   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0275   -2.1517   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3064   -2.1761    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5777   -3.0738    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -4.5786    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈

Average Molecular Weight

538.904

Monoisotopic Molecular Weight

538.453851868

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H58/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/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3

InChI Key

ATCICVFRSJQYDV-UHFFFAOYSA-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
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a carotene (NEUROSPORENE )

Ontology

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	9.28	ALOGPS
logP	12.29	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	196.69 m³·mol⁻¹	ChemAxon
Polarizability	72.83 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	238.93	32859911
AllCCS	[M+H-H2O]+	237.316	32859911
AllCCS	[M+Na]+	240.86	32859911
AllCCS	[M+NH4]+	240.429	32859911
AllCCS	[M-H]-	230.211	32859911
AllCCS	[M+Na-2H]-	232.286	32859911
AllCCS	[M+HCOO]-	234.712	32859911
DeepCCS	[M+H]+	231.13	30932474
DeepCCS	[M-H]-	228.734	30932474
DeepCCS	[M-2H]-	261.617	30932474
DeepCCS	[M+Na]+	237.042	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 - 7,9,9'-cis-neurosporene 10V, Positive-QTOF	splash10-000i-0332490000-ad519ef0c29c5291c4b9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 20V, Positive-QTOF	splash10-0f8i-2795510000-3ba2636bbdb8f7eeafdf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 40V, Positive-QTOF	splash10-0a5c-5698700000-5caf5e50eb4c6c452f45	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 10V, Negative-QTOF	splash10-000i-0000090000-bc4b444d23c58c66c73d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 20V, Negative-QTOF	splash10-000i-0000090000-5a9aa3a67ae4bc459e20	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 40V, Negative-QTOF	splash10-00di-1659680000-c72ab4c50dc0a9545df8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 10V, Positive-QTOF	splash10-000i-2225980000-b3acccdf5f5f53daadcd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 20V, Positive-QTOF	splash10-004j-1111900000-10f069273134d4726c66	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 40V, Positive-QTOF	splash10-067r-0215900000-30ff50f48a0ade6d4f56	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 10V, Negative-QTOF	splash10-000i-0000090000-2a29a0523fe7c91ec53b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 20V, Negative-QTOF	splash10-000i-0242290000-0de7146807254a4c2099	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9,9'-cis-neurosporene 40V, Negative-QTOF	splash10-0ldi-1502910000-0df1ada4201a1eb98b21	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

FDB030622

KNApSAcK ID

Not Available

Chemspider ID

144327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164636

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7,9,9'-cis-neurosporene (HMDB0304240)

MOL for HMDB0304240 (7,9,9'-cis-neurosporene)

3D MOL for HMDB0304240 (7,9,9'-cis-neurosporene)

3D SDF for HMDB0304240 (7,9,9'-cis-neurosporene)

3D-SDF for HMDB0304240 (7,9,9'-cis-neurosporene)

PDB for HMDB0304240 (7,9,9'-cis-neurosporene)

3D PDB for HMDB0304240 (7,9,9'-cis-neurosporene)

SMILES for HMDB0304240 (7,9,9'-cis-neurosporene)

INCHI for HMDB0304240 (7,9,9'-cis-neurosporene)

Structure for HMDB0304240 (7,9,9'-cis-neurosporene)

3D Structure for HMDB0304240 (7,9,9'-cis-neurosporene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra