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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:57 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030129

Secondary Accession Numbers

HMDB30129

Metabolite Identification

Common Name

Plastoquinone 8

Description

Plastoquinone 8 belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Based on a literature review a significant number of articles have been published on Plastoquinone 8.

Structure

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


  Mrv0541 05061305012D          

 50 50  0  0  0  0            999 V2000
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 34 33  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 19  2  0  0  0  0
 37  3  1  0  0  0  0
 37 20  1  0  0  0  0
 37 21  2  0  0  0  0
 38  4  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  2  0  0  0  0
 39  5  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  2  0  0  0  0
 40  6  1  0  0  0  0
 40 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41  7  1  0  0  0  0
 41 28  1  0  0  0  0
 41 29  2  0  0  0  0
 42  8  1  0  0  0  0
 42 30  1  0  0  0  0
 42 31  2  0  0  0  0
 43  9  1  0  0  0  0
 43 32  1  0  0  0  0
 43 33  2  0  0  0  0
 44 10  1  0  0  0  0
 45 11  1  0  0  0  0
 45 44  2  0  0  0  0
 46 34  1  0  0  0  0
 46 35  2  0  0  0  0
 47 35  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  2  0  0  0  0
 50 48  2  0  0  0  0
M  END

HMDB0030129
     RDKit          3D
Plastoquinone 8
122122  0  0  0  0  0  0  0  0999 V2000
  -15.0233    2.9668   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9789    2.3291   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9579    3.1465   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9733    1.0122   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9687    0.2899   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1872   -0.6696   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4217   -0.0453   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0842    0.7331    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0776   -0.2052   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2509    0.3913    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5572   -0.5579    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040   -1.4858    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069   -2.5061    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -1.4892    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358   -0.6435    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    0.2626    1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.3927    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.0881   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.3225    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -0.9725    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -2.0551    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -2.7564    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -3.8555    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -2.4138    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -3.1283   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -2.3211   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.1742   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -1.3713   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.0924   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    1.2921   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.0654   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    2.5468   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    3.4955    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    2.0817   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.5069    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706    1.4288    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    0.3194    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261   -0.7838    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225    0.1264   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -1.0514   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   -0.6155   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597   -0.9273   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9769   -0.5183   -2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301   -0.7975   -3.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8305    0.2485   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2004    0.7071   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4261    0.5802   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    1.3631    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    0.1431    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377    0.4814    1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.2019    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6585    3.6310   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5501    3.5851    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1327    4.2315   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9464    2.8979   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0351    2.9766   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7440    0.4063   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5004   -0.3069   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3184    1.0047   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4899   -1.1942   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8864   -1.4347   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6706    0.4571    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9321    1.8272    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1617    0.4810    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6555   -0.7760   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8476    1.1572    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4366    0.9738    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -1.2242    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878   -0.0702    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797   -3.4852    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1739   -2.6924    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -2.1477   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -2.2479    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -1.2984    3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226    0.0102    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    0.8428    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798    1.0598    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -2.1755   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.8301   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.7371   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    0.2278    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.2000    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.3582    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -1.6406    3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.7780    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -3.7174    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -4.8563    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -3.8328    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.5979   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -4.1113    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -3.4284   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -3.0018   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -1.8962    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -2.4609   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.9514   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -0.9788   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    0.2098    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.0610   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.9689   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    1.5462   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    2.9907   -2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    3.1051    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.4526    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    3.8004   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    1.3900   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299    3.3350    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    3.0300    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    1.8922    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176    0.9806    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6563   -0.7873    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -1.7100    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -0.6487    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383    0.8775   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   -1.7833    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -1.5494   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148   -1.5053   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2652    0.6810   -3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305012D          

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M  END
> <DATABASE_ID>
HMDB0030129

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23-,39-25+,40-27+,41-29+,42-31+,43-33+

> <INCHI_KEY>
XNCZYLCBNZVJPV-HADDTEFYSA-N

> <FORMULA>
C48H72O2

> <MOLECULAR_WEIGHT>
681.0841

> <EXACT_MASS>
680.553231548

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
87.68638552560027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
15.043910814333334

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.788388230815055

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
229.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030129
     RDKit          3D
Plastoquinone 8
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   -8.1878   -0.0702    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797   -3.4852    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1739   -2.6924    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -2.1477   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -2.2479    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -1.2984    3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226    0.0102    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    0.8428    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798    1.0598    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -2.1755   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.8301   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.7371   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    0.2278    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.2000    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.3582    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -1.6406    3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.7780    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -3.7174    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -4.8563    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -3.8328    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.5979   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -4.1113    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -3.4284   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -3.0018   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -1.8962    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -2.4609   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.9514   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -0.9788   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    0.2098    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.0610   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.9689   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    1.5462   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    2.9907   -2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    3.1051    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.4526    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    3.8004   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    1.3900   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299    3.3350    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    3.0300    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    1.8922    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176    0.9806    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6563   -0.7873    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -1.7100    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -0.6487    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383    0.8775   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   -1.7833    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -1.5494   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148   -1.5053   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2652    0.6810   -3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9941    0.0953   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    1.7548   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3677    1.2390    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0485    0.9897    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9419    2.4150    0.5444 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
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  9 10  1  0
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 48122  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     -17.338  39.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.671  39.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  34.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.671  36.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  31.570   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004  36.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.671  34.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337  32.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004  38.500   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  33.880   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669  29.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   44                                                            
CONECT   11   45                                                            
CONECT   12   19   20                                                       
CONECT   13   21   22                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   12   36                                                       
CONECT   20   12   37                                                       
CONECT   21   13   37                                                       
CONECT   22   13   38                                                       
CONECT   23   14   38                                                       
CONECT   24   14   39                                                       
CONECT   25   15   39                                                       
CONECT   26   15   40                                                       
CONECT   27   16   40                                                       
CONECT   28   16   41                                                       
CONECT   29   17   41                                                       
CONECT   30   17   42                                                       
CONECT   31   18   42                                                       
CONECT   32   18   43                                                       
CONECT   33   34   43                                                       
CONECT   34   33   46                                                       
CONECT   35   46   47                                                       
CONECT   36    1    2   19                                                  
CONECT   37    3   20   21                                                  
CONECT   38    4   22   23                                                  
CONECT   39    5   24   25                                                  
CONECT   40    6   26   27                                                  
CONECT   41    7   28   29                                                  
CONECT   42    8   30   31                                                  
CONECT   43    9   32   33                                                  
CONECT   44   10   45   47                                                  
CONECT   45   11   44   48                                                  
CONECT   46   34   35   48                                                  
CONECT   47   35   44   49                                                  
CONECT   48   45   46   50                                                  
CONECT   49   47                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

COMPND    HMDB0030129
HETATM    1  C1  UNL     1     -15.023   2.967  -0.309  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.979   2.329  -1.147  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.958   3.147  -1.826  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.973   1.012  -1.281  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.969   0.290  -2.098  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.187  -0.670  -1.242  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.422  -0.045  -0.152  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.084   0.733   0.927  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.078  -0.205  -0.142  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.251   0.391   0.917  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.557  -0.558   1.837  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.604  -1.486   1.200  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.107  -2.506   0.186  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.319  -1.489   1.502  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.636  -0.643   2.450  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.562   0.263   1.945  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.435  -0.393   1.255  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.650  -1.088  -0.025  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.212  -0.322   1.762  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.025  -0.972   1.102  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.469  -2.055   2.009  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.702  -2.756   1.436  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.317  -3.855   2.196  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.209  -2.414   0.252  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.365  -3.128  -0.294  1.00  0.00           C  
HETATM   26  C26 UNL     1       3.617  -2.321  -0.457  1.00  0.00           C  
HETATM   27  C27 UNL     1       3.342  -1.174  -1.364  1.00  0.00           C  
HETATM   28  C28 UNL     1       2.863  -1.371  -2.758  1.00  0.00           C  
HETATM   29  C29 UNL     1       3.516   0.092  -0.963  1.00  0.00           C  
HETATM   30  C30 UNL     1       3.269   1.292  -1.794  1.00  0.00           C  
HETATM   31  C31 UNL     1       4.539   2.065  -2.055  1.00  0.00           C  
HETATM   32  C32 UNL     1       5.227   2.547  -0.852  1.00  0.00           C  
HETATM   33  C33 UNL     1       4.671   3.496   0.121  1.00  0.00           C  
HETATM   34  C34 UNL     1       6.485   2.082  -0.618  1.00  0.00           C  
HETATM   35  C35 UNL     1       7.255   2.507   0.559  1.00  0.00           C  
HETATM   36  C36 UNL     1       7.571   1.429   1.516  1.00  0.00           C  
HETATM   37  C37 UNL     1       8.418   0.319   1.087  1.00  0.00           C  
HETATM   38  C38 UNL     1       8.626  -0.784   2.111  1.00  0.00           C  
HETATM   39  C39 UNL     1       9.023   0.126  -0.057  1.00  0.00           C  
HETATM   40  C40 UNL     1       9.858  -1.051  -0.380  1.00  0.00           C  
HETATM   41  C41 UNL     1      11.207  -0.615  -0.803  1.00  0.00           C  
HETATM   42  C42 UNL     1      11.660  -0.927  -2.031  1.00  0.00           C  
HETATM   43  C43 UNL     1      12.977  -0.518  -2.479  1.00  0.00           C  
HETATM   44  O1  UNL     1      13.430  -0.797  -3.633  1.00  0.00           O  
HETATM   45  C44 UNL     1      13.831   0.249  -1.574  1.00  0.00           C  
HETATM   46  C45 UNL     1      15.200   0.707  -1.966  1.00  0.00           C  
HETATM   47  C46 UNL     1      13.426   0.580  -0.347  1.00  0.00           C  
HETATM   48  C47 UNL     1      14.290   1.363   0.587  1.00  0.00           C  
HETATM   49  C48 UNL     1      12.087   0.143   0.056  1.00  0.00           C  
HETATM   50  O2  UNL     1      11.738   0.481   1.239  1.00  0.00           O  
HETATM   51  H1  UNL     1     -15.718   2.202   0.090  1.00  0.00           H  
HETATM   52  H2  UNL     1     -15.658   3.631  -0.966  1.00  0.00           H  
HETATM   53  H3  UNL     1     -14.550   3.585   0.483  1.00  0.00           H  
HETATM   54  H4  UNL     1     -13.133   4.231  -1.648  1.00  0.00           H  
HETATM   55  H5  UNL     1     -11.946   2.898  -1.459  1.00  0.00           H  
HETATM   56  H6  UNL     1     -13.035   2.977  -2.939  1.00  0.00           H  
HETATM   57  H7  UNL     1     -14.744   0.406  -0.775  1.00  0.00           H  
HETATM   58  H8  UNL     1     -13.500  -0.307  -2.874  1.00  0.00           H  
HETATM   59  H9  UNL     1     -12.318   1.005  -2.639  1.00  0.00           H  
HETATM   60  H10 UNL     1     -11.490  -1.194  -1.924  1.00  0.00           H  
HETATM   61  H11 UNL     1     -12.886  -1.435  -0.816  1.00  0.00           H  
HETATM   62  H12 UNL     1     -11.671   0.457   1.924  1.00  0.00           H  
HETATM   63  H13 UNL     1     -11.932   1.827   0.832  1.00  0.00           H  
HETATM   64  H14 UNL     1     -13.162   0.481   0.983  1.00  0.00           H  
HETATM   65  H15 UNL     1      -9.655  -0.776  -0.961  1.00  0.00           H  
HETATM   66  H16 UNL     1      -9.848   1.157   1.452  1.00  0.00           H  
HETATM   67  H17 UNL     1      -8.437   0.974   0.404  1.00  0.00           H  
HETATM   68  H18 UNL     1      -9.411  -1.224   2.245  1.00  0.00           H  
HETATM   69  H19 UNL     1      -8.188  -0.070   2.753  1.00  0.00           H  
HETATM   70  H20 UNL     1      -7.580  -3.485   0.409  1.00  0.00           H  
HETATM   71  H21 UNL     1      -9.174  -2.692   0.281  1.00  0.00           H  
HETATM   72  H22 UNL     1      -7.774  -2.148  -0.795  1.00  0.00           H  
HETATM   73  H23 UNL     1      -5.721  -2.248   0.970  1.00  0.00           H  
HETATM   74  H24 UNL     1      -5.151  -1.298   3.255  1.00  0.00           H  
HETATM   75  H25 UNL     1      -6.323   0.010   3.068  1.00  0.00           H  
HETATM   76  H26 UNL     1      -4.190   0.843   2.842  1.00  0.00           H  
HETATM   77  H27 UNL     1      -4.980   1.060   1.272  1.00  0.00           H  
HETATM   78  H28 UNL     1      -3.571  -2.175  -0.003  1.00  0.00           H  
HETATM   79  H29 UNL     1      -4.637  -0.830  -0.509  1.00  0.00           H  
HETATM   80  H30 UNL     1      -2.906  -0.737  -0.812  1.00  0.00           H  
HETATM   81  H31 UNL     1      -2.082   0.228   2.685  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.238  -0.200   1.000  1.00  0.00           H  
HETATM   83  H33 UNL     1      -1.251  -1.358   0.101  1.00  0.00           H  
HETATM   84  H34 UNL     1      -0.202  -1.641   3.001  1.00  0.00           H  
HETATM   85  H35 UNL     1      -1.320  -2.778   2.169  1.00  0.00           H  
HETATM   86  H36 UNL     1       2.420  -3.717   2.221  1.00  0.00           H  
HETATM   87  H37 UNL     1       1.116  -4.856   1.785  1.00  0.00           H  
HETATM   88  H38 UNL     1       0.933  -3.833   3.233  1.00  0.00           H  
HETATM   89  H39 UNL     1       0.727  -1.598  -0.267  1.00  0.00           H  
HETATM   90  H40 UNL     1       2.548  -4.111   0.193  1.00  0.00           H  
HETATM   91  H41 UNL     1       2.062  -3.428  -1.347  1.00  0.00           H  
HETATM   92  H42 UNL     1       4.389  -3.002  -0.868  1.00  0.00           H  
HETATM   93  H43 UNL     1       3.972  -1.896   0.521  1.00  0.00           H  
HETATM   94  H44 UNL     1       2.825  -2.461  -2.967  1.00  0.00           H  
HETATM   95  H45 UNL     1       3.590  -0.951  -3.474  1.00  0.00           H  
HETATM   96  H46 UNL     1       1.837  -0.979  -2.910  1.00  0.00           H  
HETATM   97  H47 UNL     1       3.867   0.210   0.057  1.00  0.00           H  
HETATM   98  H48 UNL     1       2.820   1.061  -2.775  1.00  0.00           H  
HETATM   99  H49 UNL     1       2.570   1.969  -1.268  1.00  0.00           H  
HETATM  100  H50 UNL     1       5.224   1.546  -2.739  1.00  0.00           H  
HETATM  101  H51 UNL     1       4.212   2.991  -2.624  1.00  0.00           H  
HETATM  102  H52 UNL     1       4.623   3.105   1.164  1.00  0.00           H  
HETATM  103  H53 UNL     1       5.236   4.453   0.186  1.00  0.00           H  
HETATM  104  H54 UNL     1       3.650   3.800  -0.229  1.00  0.00           H  
HETATM  105  H55 UNL     1       6.847   1.390  -1.358  1.00  0.00           H  
HETATM  106  H56 UNL     1       6.730   3.335   1.124  1.00  0.00           H  
HETATM  107  H57 UNL     1       8.182   3.030   0.175  1.00  0.00           H  
HETATM  108  H58 UNL     1       8.036   1.892   2.445  1.00  0.00           H  
HETATM  109  H59 UNL     1       6.618   0.981   1.905  1.00  0.00           H  
HETATM  110  H60 UNL     1       9.656  -0.787   2.458  1.00  0.00           H  
HETATM  111  H61 UNL     1       8.279  -1.710   1.623  1.00  0.00           H  
HETATM  112  H62 UNL     1       7.976  -0.649   2.998  1.00  0.00           H  
HETATM  113  H63 UNL     1       8.938   0.878  -0.817  1.00  0.00           H  
HETATM  114  H64 UNL     1       9.938  -1.783   0.450  1.00  0.00           H  
HETATM  115  H65 UNL     1       9.371  -1.549  -1.251  1.00  0.00           H  
HETATM  116  H66 UNL     1      11.015  -1.505  -2.708  1.00  0.00           H  
HETATM  117  H67 UNL     1      15.265   0.681  -3.078  1.00  0.00           H  
HETATM  118  H68 UNL     1      15.994   0.095  -1.491  1.00  0.00           H  
HETATM  119  H69 UNL     1      15.343   1.755  -1.601  1.00  0.00           H  
HETATM  120  H70 UNL     1      15.368   1.239   0.363  1.00  0.00           H  
HETATM  121  H71 UNL     1      14.049   0.990   1.622  1.00  0.00           H  
HETATM  122  H72 UNL     1      13.942   2.415   0.544  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4    4
CONECT    3   54   55   56
CONECT    4    5   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8    9    9
CONECT    8   62   63   64
CONECT    9   10   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   14   14
CONECT   13   70   71   72
CONECT   14   15   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   19   19
CONECT   18   78   79   80
CONECT   19   20   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   24   24
CONECT   23   86   87   88
CONECT   24   25   89
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   29   29
CONECT   28   94   95   96
CONECT   29   30   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33   34   34
CONECT   33  102  103  104
CONECT   34   35  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38   39   39
CONECT   38  110  111  112
CONECT   39   40  113
CONECT   40   41  114  115
CONECT   41   42   42   49
CONECT   42   43  116
CONECT   43   44   44   45
CONECT   45   46   47   47
CONECT   46  117  118  119
CONECT   47   48   49
CONECT   48  120  121  122
CONECT   49   50   50
END

HMDB0030129
     RDKit          3D
Plastoquinone 8
122122  0  0  0  0  0  0  0  0999 V2000
  -15.0233    2.9668   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9789    2.3291   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9579    3.1465   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9733    1.0122   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9687    0.2899   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1872   -0.6696   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4217   -0.0453   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0842    0.7331    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0776   -0.2052   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2509    0.3913    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5572   -0.5579    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040   -1.4858    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069   -2.5061    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -1.4892    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358   -0.6435    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    0.2626    1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.3927    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.0881   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.3225    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -0.9725    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -2.0551    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -2.7564    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -3.8555    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -2.4138    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -3.1283   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -2.3211   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.1742   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -1.3713   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.0924   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    1.2921   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.0654   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    2.5468   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    3.4955    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    2.0817   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.5069    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706    1.4288    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    0.3194    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261   -0.7838    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225    0.1264   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -1.0514   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   -0.6155   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597   -0.9273   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9769   -0.5183   -2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301   -0.7975   -3.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8305    0.2485   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2004    0.7071   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4261    0.5802   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    1.3631    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    0.1431    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377    0.4814    1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.2019    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6585    3.6310   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5501    3.5851    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1327    4.2315   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9464    2.8979   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0351    2.9766   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7440    0.4063   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5004   -0.3069   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3184    1.0047   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4899   -1.1942   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8864   -1.4347   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6706    0.4571    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9321    1.8272    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1617    0.4810    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6555   -0.7760   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8476    1.1572    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4366    0.9738    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -1.2242    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878   -0.0702    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797   -3.4852    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1739   -2.6924    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -2.1477   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -2.2479    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -1.2984    3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226    0.0102    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    0.8428    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798    1.0598    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -2.1755   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.8301   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.7371   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    0.2278    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.2000    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.3582    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -1.6406    3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.7780    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -3.7174    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -4.8563    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -3.8328    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.5979   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -4.1113    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -3.4284   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -3.0018   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -1.8962    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -2.4609   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.9514   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -0.9788   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    0.2098    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.0610   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.9689   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    1.5462   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    2.9907   -2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    3.1051    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.4526    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    3.8004   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    1.3900   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299    3.3350    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    3.0300    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    1.8922    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176    0.9806    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6563   -0.7873    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -1.7100    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -0.6487    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383    0.8775   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   -1.7833    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -1.5494   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148   -1.5053   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2652    0.6810   -3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9941    0.0953   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    1.7548   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3677    1.2390    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0485    0.9897    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9419    2.4150    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(2E)-2-Hexenyl]-2,5-dimethylbenzo-1,4-quinone	HMDB

Chemical Formula

C₄₈H₇₂O₂

Average Molecular Weight

681.0841

Monoisotopic Molecular Weight

680.553231548

IUPAC Name

2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

28974-95-0

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O

InChI Identifier

InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23-,39-25+,40-27+,41-29+,42-31+,43-33+

InChI Key

XNCZYLCBNZVJPV-HADDTEFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone at the second ring position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Polyprenylbenzoquinones

Alternative Parents

Substituents

Tetraterpenoid
Polyprenylbenzoquinone
Quinone
P-benzoquinone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030129)
Cell membrane (HMDB: HMDB0030129)

Cellular substructure

Extracellular (HMDB: HMDB0030129)
Membrane (HMDB: HMDB0030129)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030129)

Source

Endogenous

Endogenous (HMDB: HMDB0030129)

Plant

Poaceae (HMDB: HMDB0030129)

Animal

Animal (HMDB: HMDB0030129)

Exogenous

Food

Food (HMDB: HMDB0030129)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030129)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030129)

Cellular process

Cell signaling (HMDB: HMDB0030129)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030129)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030129)

Nutrient

Nutrient (HMDB: HMDB0030129)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030129)

Emulsifier (HMDB: HMDB0030129)

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
Water Solubility	0.00027 g/L	ALOGPS
logP	9.55	ALOGPS
logP	15.04	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	229.92 m³·mol⁻¹	ChemAxon
Polarizability	87.69 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
DeepCCS	[M+H]+	273.404	30932474
DeepCCS	[M-H]-	271.411	30932474
DeepCCS	[M-2H]-	304.653	30932474
DeepCCS	[M+Na]+	279.144	30932474
AllCCS	[M+H]+	275.3	32859911
AllCCS	[M+H-H2O]+	274.2	32859911
AllCCS	[M+NH4]+	276.4	32859911
AllCCS	[M+Na]+	276.7	32859911
AllCCS	[M-H]-	248.7	32859911
AllCCS	[M+Na-2H]-	252.3	32859911
AllCCS	[M+HCOO]-	256.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plastoquinone 8	CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O	5498.8	Standard polar	33892256
Plastoquinone 8	CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O	4704.7	Standard non polar	33892256
Plastoquinone 8	CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O	4865.7	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 - Plastoquinone 8 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2394537000-cde5b7f5ccc060b623cb	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 - Plastoquinone 8 10V, Positive-QTOF	splash10-001i-0101019000-a1b3111a19b3aa62db4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 20V, Positive-QTOF	splash10-01rt-0876894000-303457df834aeb5c5e38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 40V, Positive-QTOF	splash10-0udi-7233493000-1b3853dbc2fd0be0094f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 10V, Negative-QTOF	splash10-004i-0000009000-642e17603fb8cc81bc2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 20V, Negative-QTOF	splash10-004i-0000009000-4fafe6c862793aa8792c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 40V, Negative-QTOF	splash10-03di-2100039000-72b8d66892f504d9b2d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 10V, Positive-QTOF	splash10-003r-1200049000-65db6d37c22f6812b1b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 20V, Positive-QTOF	splash10-0fdk-1601293000-0beac523464fffa19824	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 40V, Positive-QTOF	splash10-0f6t-0901340000-17c9e5384fdb8986d2ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 10V, Negative-QTOF	splash10-004i-0000009000-4b60e9b89aa438f20ca2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 20V, Negative-QTOF	splash10-0002-0900001000-f1fe6064dac330d7882a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 8 40V, Negative-QTOF	splash10-0002-1900011000-8c741a8f65839d5f5f01	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750962

PDB ID

Not Available

ChEBI ID

176288

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

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 Plastoquinone 8 (HMDB0030129)

MOL for HMDB0030129 (Plastoquinone 8)

3D MOL for HMDB0030129 (Plastoquinone 8)

3D SDF for HMDB0030129 (Plastoquinone 8)

3D-SDF for HMDB0030129 (Plastoquinone 8)

PDB for HMDB0030129 (Plastoquinone 8)

3D PDB for HMDB0030129 (Plastoquinone 8)

SMILES for HMDB0030129 (Plastoquinone 8)

INCHI for HMDB0030129 (Plastoquinone 8)

Structure for HMDB0030129 (Plastoquinone 8)

3D Structure for HMDB0030129 (Plastoquinone 8)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra