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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:05:33 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036909

Secondary Accession Numbers

HMDB36909

Metabolite Identification

Common Name

alpha-Zeacarotene

Description

alpha-Zeacarotene, also known as α-zeacarotene, 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. Based on a literature review a small amount of articles have been published on alpha-Zeacarotene.

Structure

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


  Mrv0541 05061309242D          

 40 40  0  0  0  0            999 V2000
    7.8592    1.2375    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    5.0013   -0.4125    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    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
    8.5737   -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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    1.4289    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33 19  2  0  0  0  0
 33 22  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  2  0  0  0  0
 36  6  1  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 27  2  0  0  0  0
 37 29  1  0  0  0  0
 38  8  1  0  0  0  0
 38 28  2  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 31  1  0  0  0  0
 40 39  1  0  0  0  0
M  END

HMDB0036909
     RDKit          3D
alpha-Zeacarotene
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.5925   -0.3657    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868    0.1081    3.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    0.6509    4.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088    0.0551    3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286   -0.4619    2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.5448    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    1.7147    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    2.5891    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    2.1075    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    1.4119   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.8842   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.2424   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -0.3865   -3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.1978   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.4529   -3.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.5152   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.1689   -3.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.7803   -5.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.2291   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.6713   -2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.7703   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.2150   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.3041   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.0041   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    0.2616    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.2011    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    0.7707    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    0.7227    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833    1.3341    3.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245    0.0857    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    0.0670    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5413   -0.5921    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1113   -1.8062    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -2.3520    2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1865   -2.3773    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7738   -1.7558   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8533   -0.2579   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5509    0.3641   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8089    1.4324    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753    1.0569   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6207   -1.4739    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6180    0.0561    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0018    0.0283    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4176   -0.1657    5.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037    1.1528    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071    1.3704    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568    0.3941    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893   -1.3243    3.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002   -0.9170    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657    0.0573    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    0.8953    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338    2.4284    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    3.6406    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716    2.5205    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658    3.0074    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    2.1821   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    0.6556    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    0.2105   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    1.7681   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -0.1031   -4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2771   -1.4803   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6304   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.9047   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.0899   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -2.4205   -5.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -2.4399   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9617   -5.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7364   -4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.1571   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -1.2794   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6159    0.5341    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4364   -2.0097    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0142   -1.9741    3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5011   -3.4505    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6588   -3.2480    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1019   -1.9743   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8056   -2.1035   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1892    0.2007   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2035    0.9751    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8594    1.9670    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5847    2.1597    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1905    0.4203   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    2.0336   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7978    1.1758   -2.2284 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  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  1  0
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 37 92  1  0
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 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
M  END


  Mrv0541 05061309242D          

 40 40  0  0  0  0            999 V2000
    7.8592    1.2375    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    5.0013   -0.4125    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    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
    8.5737   -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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    1.4289    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33 19  2  0  0  0  0
 33 22  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  2  0  0  0  0
 36  6  1  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 27  2  0  0  0  0
 37 29  1  0  0  0  0
 38  8  1  0  0  0  0
 38 28  2  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 31  1  0  0  0  0
 40 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036909

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58/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/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19-,34-20+,35-24-,36-25+,37-27-

> <INCHI_KEY>
IGABZIVJSNQMPZ-XWGRIQFUSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.8885

> <EXACT_MASS>
538.453851856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
71.47037353697172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
11.933535940999999

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
193.8589

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036909
     RDKit          3D
alpha-Zeacarotene
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.5925   -0.3657    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868    0.1081    3.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    0.6509    4.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088    0.0551    3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286   -0.4619    2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.5448    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    1.7147    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    2.5891    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    2.1075    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    1.4119   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.8842   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.2424   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -0.3865   -3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.1978   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.4529   -3.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.5152   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.1689   -3.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.7803   -5.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.2291   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.6713   -2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.7703   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.2150   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.3041   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.0041   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    0.2616    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.2011    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    0.7707    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    0.7227    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833    1.3341    3.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245    0.0857    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    0.0670    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5413   -0.5921    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1113   -1.8062    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -2.3520    2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1865   -2.3773    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7738   -1.7558   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8533   -0.2579   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5509    0.3641   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8089    1.4324    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753    1.0569   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6207   -1.4739    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6180    0.0561    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0018    0.0283    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4176   -0.1657    5.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037    1.1528    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071    1.3704    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568    0.3941    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893   -1.3243    3.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002   -0.9170    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657    0.0573    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    0.8953    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338    2.4284    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    3.6406    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716    2.5205    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658    3.0074    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    2.1821   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    0.6556    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    0.2105   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    1.7681   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -0.1031   -4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.0853   -4.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -1.4803   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6304   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.9047   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.0899   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -2.4205   -5.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -2.4399   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9617   -5.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7364   -4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.1571   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -1.2794   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    0.2861   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -2.0527   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -0.9903   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.5089   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.7477    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -0.2985   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    1.2716    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159    0.5341    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    1.5537    3.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    2.1872    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182   -0.3839    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276    0.5068    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673   -0.9741   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4364   -2.0097    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0142   -1.9741    3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5011   -3.4505    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6588   -3.2480    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1019   -1.9743   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8056   -2.1035   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6202   -0.0170    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1892    0.2007   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2035    0.9751    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8594    1.9670    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5847    2.1597    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1905    0.4203   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    2.0336   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7978    1.1758   -2.2284 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  0
  9 10  1  0
 10 11  1  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  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 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
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13   18   21                                                       
CONECT   14   22   25                                                       
CONECT   15   24   26                                                       
CONECT   16   23   27                                                       
CONECT   17   28   31                                                       
CONECT   18   13   32                                                       
CONECT   19   11   33                                                       
CONECT   20   12   34                                                       
CONECT   21   13   35                                                       
CONECT   22   14   33                                                       
CONECT   23   16   34                                                       
CONECT   24   15   35                                                       
CONECT   25   14   36                                                       
CONECT   26   15   36                                                       
CONECT   27   16   37                                                       
CONECT   28   17   38                                                       
CONECT   29   30   37                                                       
CONECT   30   29   39                                                       
CONECT   31   17   40                                                       
CONECT   32    1    2   18                                                  
CONECT   33    3   19   22                                                  
CONECT   34    4   20   23                                                  
CONECT   35    5   21   24                                                  
CONECT   36    6   25   26                                                  
CONECT   37    7   27   29                                                  
CONECT   38    8   28   39                                                  
CONECT   39   30   38   40                                                  
CONECT   40    9   10   31   39                                             
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0036909
HETATM    1  C1  UNL     1      11.592  -0.366   2.117  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.087   0.108   3.435  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.065   0.651   4.447  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.809   0.055   3.706  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.829  -0.462   2.747  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.780   0.545   2.360  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.389   1.715   1.706  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.336   2.589   2.473  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.145   2.108   0.455  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.222   1.412  -0.445  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.905   0.884  -1.669  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.940   0.242  -2.569  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.436  -0.386  -3.864  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.662   0.198  -2.284  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.787  -0.453  -3.227  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.484  -0.515  -2.972  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.583  -1.169  -3.918  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.173  -1.780  -5.183  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.309  -1.229  -3.683  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.683  -0.671  -2.499  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.646  -0.770  -2.325  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.280  -0.215  -1.145  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.613  -0.304  -0.958  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.323  -1.004  -2.051  1.00  0.00           C  
HETATM   25  C25 UNL     1      -3.220   0.262   0.231  1.00  0.00           C  
HETATM   26  C26 UNL     1      -4.520   0.201   0.455  1.00  0.00           C  
HETATM   27  C27 UNL     1      -5.122   0.771   1.650  1.00  0.00           C  
HETATM   28  C28 UNL     1      -6.407   0.723   1.885  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.983   1.334   3.149  1.00  0.00           C  
HETATM   30  C30 UNL     1      -7.324   0.086   0.955  1.00  0.00           C  
HETATM   31  C31 UNL     1      -8.633   0.067   1.239  1.00  0.00           C  
HETATM   32  C32 UNL     1      -9.541  -0.592   0.268  1.00  0.00           C  
HETATM   33  C33 UNL     1     -10.111  -1.806   0.922  1.00  0.00           C  
HETATM   34  C34 UNL     1      -9.473  -2.352   2.126  1.00  0.00           C  
HETATM   35  C35 UNL     1     -11.186  -2.377   0.404  1.00  0.00           C  
HETATM   36  C36 UNL     1     -11.774  -1.756  -0.831  1.00  0.00           C  
HETATM   37  C37 UNL     1     -11.853  -0.258  -0.648  1.00  0.00           C  
HETATM   38  C38 UNL     1     -10.551   0.364  -0.267  1.00  0.00           C  
HETATM   39  C39 UNL     1     -10.809   1.432   0.788  1.00  0.00           C  
HETATM   40  C40 UNL     1      -9.975   1.057  -1.509  1.00  0.00           C  
HETATM   41  H1  UNL     1      11.621  -1.474   2.123  1.00  0.00           H  
HETATM   42  H2  UNL     1      12.618   0.056   1.975  1.00  0.00           H  
HETATM   43  H3  UNL     1      11.002   0.028   1.267  1.00  0.00           H  
HETATM   44  H4  UNL     1      12.418  -0.166   5.089  1.00  0.00           H  
HETATM   45  H5  UNL     1      12.904   1.153   3.903  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.507   1.370   5.091  1.00  0.00           H  
HETATM   47  H7  UNL     1       9.457   0.394   4.681  1.00  0.00           H  
HETATM   48  H8  UNL     1       8.289  -1.324   3.254  1.00  0.00           H  
HETATM   49  H9  UNL     1       9.300  -0.917   1.846  1.00  0.00           H  
HETATM   50  H10 UNL     1       6.966   0.057   1.817  1.00  0.00           H  
HETATM   51  H11 UNL     1       7.265   0.895   3.327  1.00  0.00           H  
HETATM   52  H12 UNL     1       9.234   2.428   3.549  1.00  0.00           H  
HETATM   53  H13 UNL     1       8.942   3.641   2.300  1.00  0.00           H  
HETATM   54  H14 UNL     1      10.372   2.521   2.131  1.00  0.00           H  
HETATM   55  H15 UNL     1       8.666   3.007   0.069  1.00  0.00           H  
HETATM   56  H16 UNL     1       6.484   2.182  -0.821  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.589   0.656   0.049  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.759   0.210  -1.425  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.400   1.768  -2.172  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.493  -0.103  -4.034  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.842   0.085  -4.678  1.00  0.00           H  
HETATM   62  H22 UNL     1       7.277  -1.480  -3.808  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.279   0.630  -1.395  1.00  0.00           H  
HETATM   64  H24 UNL     1       5.124  -0.905  -4.148  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.092  -0.090  -2.079  1.00  0.00           H  
HETATM   66  H26 UNL     1       2.403  -2.420  -5.667  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.975  -2.440  -4.845  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.470  -0.962  -5.839  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.672  -1.736  -4.434  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.184  -0.157  -1.697  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.182  -1.279  -3.109  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.727   0.286  -0.374  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.956  -2.053  -2.043  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.417  -0.990  -1.996  1.00  0.00           H  
HETATM   75  H35 UNL     1      -3.069  -0.509  -3.036  1.00  0.00           H  
HETATM   76  H36 UNL     1      -2.589   0.748   0.954  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.095  -0.298  -0.307  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.520   1.272   2.416  1.00  0.00           H  
HETATM   79  H39 UNL     1      -7.616   0.534   3.597  1.00  0.00           H  
HETATM   80  H40 UNL     1      -6.165   1.554   3.865  1.00  0.00           H  
HETATM   81  H41 UNL     1      -7.627   2.187   2.922  1.00  0.00           H  
HETATM   82  H42 UNL     1      -7.018  -0.384   0.032  1.00  0.00           H  
HETATM   83  H43 UNL     1      -9.028   0.507   2.130  1.00  0.00           H  
HETATM   84  H44 UNL     1      -8.967  -0.974  -0.622  1.00  0.00           H  
HETATM   85  H45 UNL     1      -8.436  -2.010   2.186  1.00  0.00           H  
HETATM   86  H46 UNL     1     -10.014  -1.974   3.039  1.00  0.00           H  
HETATM   87  H47 UNL     1      -9.501  -3.451   2.210  1.00  0.00           H  
HETATM   88  H48 UNL     1     -11.659  -3.248   0.808  1.00  0.00           H  
HETATM   89  H49 UNL     1     -11.102  -1.974  -1.681  1.00  0.00           H  
HETATM   90  H50 UNL     1     -12.806  -2.103  -1.013  1.00  0.00           H  
HETATM   91  H51 UNL     1     -12.620  -0.017   0.148  1.00  0.00           H  
HETATM   92  H52 UNL     1     -12.189   0.201  -1.611  1.00  0.00           H  
HETATM   93  H53 UNL     1     -11.203   0.975   1.697  1.00  0.00           H  
HETATM   94  H54 UNL     1      -9.859   1.967   0.977  1.00  0.00           H  
HETATM   95  H55 UNL     1     -11.585   2.160   0.427  1.00  0.00           H  
HETATM   96  H56 UNL     1      -9.191   0.420  -1.936  1.00  0.00           H  
HETATM   97  H57 UNL     1      -9.534   2.034  -1.211  1.00  0.00           H  
HETATM   98  H58 UNL     1     -10.798   1.176  -2.228  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   56   57
CONECT   11   12   58   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   65
CONECT   17   18   19   19
CONECT   18   66   67   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   30   31   31   82
CONECT   31   32   83
CONECT   32   33   38   84
CONECT   33   34   35   35
CONECT   34   85   86   87
CONECT   35   36   88
CONECT   36   37   89   90
CONECT   37   38   91   92
CONECT   38   39   40
CONECT   39   93   94   95
CONECT   40   96   97   98
END

HMDB0036909
     RDKit          3D
alpha-Zeacarotene
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.5925   -0.3657    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868    0.1081    3.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    0.6509    4.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088    0.0551    3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286   -0.4619    2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.5448    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    1.7147    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    2.5891    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    2.1075    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    1.4119   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.8842   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.2424   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -0.3865   -3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.1978   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.4529   -3.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.5152   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.1689   -3.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.7803   -5.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.2291   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.6713   -2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.7703   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.2150   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.3041   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.0041   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    0.2616    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.2011    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    0.7707    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    0.7227    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833    1.3341    3.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245    0.0857    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    0.0670    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5413   -0.5921    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1113   -1.8062    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -2.3520    2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1865   -2.3773    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7738   -1.7558   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8533   -0.2579   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5509    0.3641   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8089    1.4324    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753    1.0569   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6207   -1.4739    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6180    0.0561    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0018    0.0283    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4176   -0.1657    5.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037    1.1528    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071    1.3704    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568    0.3941    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893   -1.3243    3.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002   -0.9170    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657    0.0573    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    0.8953    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338    2.4284    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    3.6406    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716    2.5205    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658    3.0074    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    2.1821   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    0.6556    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    0.2105   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    1.7681   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -0.1031   -4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.0853   -4.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -1.4803   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6304   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.9047   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.0899   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -2.4205   -5.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -2.4399   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9617   -5.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7364   -4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.1571   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -1.2794   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    0.2861   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -2.0527   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -0.9903   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.5089   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.7477    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -0.2985   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    1.2716    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159    0.5341    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    1.5537    3.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    2.1872    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182   -0.3839    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276    0.5068    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673   -0.9741   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4364   -2.0097    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0142   -1.9741    3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5011   -3.4505    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6588   -3.2480    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1019   -1.9743   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8056   -2.1035   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6202   -0.0170    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1892    0.2007   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2035    0.9751    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8594    1.9670    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5847    2.1597    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1905    0.4203   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    2.0336   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7978    1.1758   -2.2284 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  0
  9 10  1  0
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 40 97  1  0
 40 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Zeacarotene	Generator
Α-zeacarotene	Generator
7',8'-dihydro-e,Y-carotene	HMDB
7',8'-dihydro-epsilon,Psi-carotene	HMDB
Zeacarotene	MeSH
beta-Zeacarotene	MeSH
Zeacarotene, (6R)-isomer	MeSH
alpha-Zeacarotene	MeSH
Zeacarotene, (trans)-isomer	MeSH

Chemical Formula

C₄₀H₅₈

Average Molecular Weight

538.8885

Monoisotopic Molecular Weight

538.453851856

IUPAC Name

6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene

Traditional Name

6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene

CAS Registry Number

50657-19-7

SMILES

CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C

InChI Identifier

InChI=1S/C40H58/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/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19-,34-20+,35-24-,36-25+,37-27-

InChI Key

IGABZIVJSNQMPZ-XWGRIQFUSA-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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036909)
Cell membrane (HMDB: HMDB0036909)

Cellular substructure

Extracellular (HMDB: HMDB0036909)
Membrane (HMDB: HMDB0036909)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036909)

Source

Endogenous

Endogenous (HMDB: HMDB0036909)

Plant

Poaceae (HMDB: HMDB0036909)

Animal

Animal (HMDB: HMDB0036909)

Exogenous

Food

Food (HMDB: HMDB0036909)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036909)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036909)

Cellular process

Cell signaling (HMDB: HMDB0036909)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036909)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036909)

Nutrient

Nutrient (HMDB: HMDB0036909)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036909)

Emulsifier (HMDB: HMDB0036909)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	637.98 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	8.7e-14 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	15.272 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00029 g/L	ALOGPS
logP	9.66	ALOGPS
logP	11.93	ChemAxon
logS	-6.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193.86 m³·mol⁻¹	ChemAxon
Polarizability	71.47 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
DarkChem	[M+H]+	239.49	31661259
DarkChem	[M-H]-	235.011	31661259
DeepCCS	[M+H]+	253.589	30932474
DeepCCS	[M-H]-	251.663	30932474
DeepCCS	[M-2H]-	284.903	30932474
DeepCCS	[M+Na]+	259.478	30932474
AllCCS	[M+H]+	245.1	32859911
AllCCS	[M+H-H2O]+	243.5	32859911
AllCCS	[M+NH4]+	246.5	32859911
AllCCS	[M+Na]+	247.0	32859911
AllCCS	[M-H]-	226.3	32859911
AllCCS	[M+Na-2H]-	228.6	32859911
AllCCS	[M+HCOO]-	231.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Zeacarotene	CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C	4554.4	Standard polar	33892256
alpha-Zeacarotene	CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C	4173.2	Standard non polar	33892256
alpha-Zeacarotene	CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C	3945.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Zeacarotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-4302950000-27b60893c00bca32c470	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Positive-QTOF	splash10-000i-0124980000-58b95d0d723d2bca8c23	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Positive-QTOF	splash10-0faj-0259800000-c3e052246bcd03dcdeab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Positive-QTOF	splash10-0fsj-2127900000-0fbf3edbe64b907d5ec5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Negative-QTOF	splash10-000i-0000090000-c6288f212389cca1b317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Negative-QTOF	splash10-000i-0000190000-afc92eefb8c9366edd2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Negative-QTOF	splash10-00di-0136960000-fec3f49a4cca8dff5c87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Positive-QTOF	splash10-000i-2147950000-bdaef1cd07546db04d21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Positive-QTOF	splash10-005a-4265900000-1b1cb77ae7c1767bcd4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Positive-QTOF	splash10-001i-1946300000-4e1be12013ceabb0424f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Negative-QTOF	splash10-000i-0011090000-9460551598dca65fa172	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Negative-QTOF	splash10-000i-0194270000-1f9a7667b5fef1d04da8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Negative-QTOF	splash10-0zfr-2506910000-b2ca2224b25cd0dc8f76	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB015873

KNApSAcK ID

Not Available

Chemspider ID

35014307

KEGG Compound ID

C14146

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752085

PDB ID

Not Available

ChEBI ID

35063

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1416461

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for alpha-Zeacarotene (HMDB0036909)

MOL for HMDB0036909 (alpha-Zeacarotene)

3D MOL for HMDB0036909 (alpha-Zeacarotene)

3D SDF for HMDB0036909 (alpha-Zeacarotene)

3D-SDF for HMDB0036909 (alpha-Zeacarotene)

PDB for HMDB0036909 (alpha-Zeacarotene)

3D PDB for HMDB0036909 (alpha-Zeacarotene)

SMILES for HMDB0036909 (alpha-Zeacarotene)

INCHI for HMDB0036909 (alpha-Zeacarotene)

Structure for HMDB0036909 (alpha-Zeacarotene)

3D Structure for HMDB0036909 (alpha-Zeacarotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra