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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:06:40 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036924

Secondary Accession Numbers

HMDB36924

Metabolite Identification

Common Name

Capsorubin

Description

Capsorubin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, capsorubin is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Capsorubin.

Structure

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

Capsorubin
  Mrv1572001071617042D          

 44 45  0  0  1  0            999 V2000
  -12.3940    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8789    4.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7039    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9589    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3714    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2914    5.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8435    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6240    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7394    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9324    6.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9943    7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4423    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6972    8.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5042    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1452    9.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4001    9.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8481   10.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100   11.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5510   11.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060   12.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2539   13.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5089   14.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9568   14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   14.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2118   15.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6597   16.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9147   16.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626   17.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5557   17.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6176   18.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   18.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3205   19.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7685   20.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1275   19.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8725   20.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137   18.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0207   18.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3562   18.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4332   19.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8811   20.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4267   20.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344   20.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  6  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0036924
     RDKit          3D
Capsorubin
100101  0  0  0  0  0  0  0  0999 V2000
    2.6568   -2.0727   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.7226   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -0.3660   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002   -1.1571   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687   -0.6796   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593   -1.5679   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -2.9696   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -1.1317   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -1.8871   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498   -1.4049   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -2.3908    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.0303   -0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6784    0.8045   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -0.1590   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.6672    1.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1823    0.0114    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800   -0.3047    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789    0.6870    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    1.9951    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7393    0.8994    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.1524   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.2730   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.5344   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.0471   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.3454   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    2.0475   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    0.7543   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.1938   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4825    0.6264   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4827    0.0694   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -0.9467    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8542    0.4714   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9005   -0.0064    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2313    0.4798   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3101    1.3866   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4637    0.0159    0.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6224   -1.4948    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6378    0.6887   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7296    2.0380    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0724    2.2967    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9503    1.9953    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6338    0.5518    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8360   -0.0798    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4352    0.3365    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9869    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -2.7091   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -2.5070   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    0.7018   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -2.2164   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8723   -3.3091   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -3.0506    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -3.6102   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109   -0.0340   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5549    1.2824   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9365   -0.8420   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1454    0.8475   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3195   -1.7299    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8413    0.0495    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1994    0.1104    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -1.2137    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433    2.3185    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956    2.7928    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END

Capsorubin
  Mrv1572001071617042D          

 44 45  0  0  1  0            999 V2000
  -12.3940    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8789    4.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7039    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9589    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3714    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2914    5.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8435    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6240    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7394    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9324    6.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9943    7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4423    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6972    8.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5042    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1452    9.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4001    9.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8481   10.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100   11.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5510   11.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060   12.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2539   13.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5089   14.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9568   14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   14.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2118   15.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6597   16.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9147   16.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626   17.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5557   17.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6176   18.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   18.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3205   19.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7685   20.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1275   19.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8725   20.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137   18.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0207   18.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3562   18.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4332   19.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8811   20.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4267   20.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344   20.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  6  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036924

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1

> <INCHI_KEY>
GVOIABOMXKDDGU-YUURSNASSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.41533369010953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
8.660098275333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.508280971174297

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906220979846335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
194.97680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capsorubin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036924
     RDKit          3D
Capsorubin
100101  0  0  0  0  0  0  0  0999 V2000
    2.6568   -2.0727   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.7226   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -0.3660   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002   -1.1571   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687   -0.6796   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593   -1.5679   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -2.9696   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -1.1317   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -1.8871   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498   -1.4049   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -2.3908    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.0303   -0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6784    0.8045   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -0.1590   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.6672    1.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1823    0.0114    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800   -0.3047    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789    0.6870    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    1.9951    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7393    0.8994    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.1524   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.2730   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.5344   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.0471   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.3454   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    2.0475   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    0.7543   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.1938   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4825    0.6264   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4827    0.0694   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -0.9467    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8542    0.4714   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9005   -0.0064    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2313    0.4798   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3101    1.3866   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4637    0.0159    0.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6224   -1.4948    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6378    0.6887   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7296    2.0380    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0724    2.2967    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9503    1.9953    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6338    0.5518    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8360   -0.0798    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4352    0.3365    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9869    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -2.7091   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -2.5070   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    0.7018   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -2.2164   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    0.3620   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -3.3091   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -3.0506    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -3.6102   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109   -0.0340   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992   -2.9844   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137    1.6431   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549    1.2824   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775    0.2116   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9365   -0.8420   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1454    0.8475   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3195   -1.7299    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8413    0.0495    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1994    0.1104    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -1.2137    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433    2.3185    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956    2.7928    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8621    1.9309    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    1.5299    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549   -0.0404    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8850    1.5072    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    1.1359   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -1.2786   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.5305   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.1058   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    2.1680   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.4196   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.6428   -2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    1.4448   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.5186   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7459    1.3611   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -1.5353    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794   -1.6790    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -0.4886    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0091    1.2527   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7592   -0.7509    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3346   -1.8768   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9553   -1.9923    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6686   -1.7497    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3107    0.7521   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5514    0.0757   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3309    2.8316   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3915    3.1643    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0695    2.6697    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5930    2.3208    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6547   -0.1258    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6197   -1.1133    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1642    0.5075    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2169   -0.7404    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7749    0.6240    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5613    0.8835    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 10  1  1
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 36 34  1  6
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 18 12  1  0
 42 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  6
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Capsorubin                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0     -23.135   6.933   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -24.041   8.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.581   8.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.057   9.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -27.463   9.017   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -26.827  10.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.811  10.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.841  11.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -23.565   9.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -23.780  11.693   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -22.274  11.373   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -24.256  13.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.226  14.302   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -23.701  15.767   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.208  16.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.671  16.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.147  18.376   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.116  19.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.592  20.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -24.099  21.305   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -21.562  22.130   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.038  23.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.007  24.739   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.483  26.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.453  27.348   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.946  27.027   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.929  28.812   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.898  29.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.374  31.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -19.344  32.566   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.837  32.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.820  34.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.789  35.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.265  36.639   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -18.235  37.784   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -20.771  36.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -20.295  38.424   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.932  35.428   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.439  35.108   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -23.065  33.701   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -23.209  36.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -22.178  37.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -23.197  38.741   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.718  39.056   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7    2                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0036924
HETATM    1  C1  UNL     1       2.657  -2.073  -0.567  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.097  -0.723  -0.997  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.496  -0.366  -0.971  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.500  -1.157  -0.727  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.869  -0.680  -0.717  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.859  -1.568  -0.489  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.452  -2.970  -0.276  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.237  -1.132  -0.377  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.285  -1.887  -0.196  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.650  -1.405  -0.081  1.00  0.00           C  
HETATM   11  O1  UNL     1      12.509  -2.391   0.044  1.00  0.00           O  
HETATM   12  C11 UNL     1      12.137  -0.030  -0.081  1.00  0.00           C  
HETATM   13  C12 UNL     1      11.678   0.805  -1.254  1.00  0.00           C  
HETATM   14  C13 UNL     1      13.700  -0.159  -0.190  1.00  0.00           C  
HETATM   15  C14 UNL     1      14.056  -0.667   1.175  1.00  0.00           C  
HETATM   16  O2  UNL     1      15.182   0.011   1.693  1.00  0.00           O  
HETATM   17  C15 UNL     1      12.880  -0.305   2.096  1.00  0.00           C  
HETATM   18  C16 UNL     1      12.079   0.687   1.240  1.00  0.00           C  
HETATM   19  C17 UNL     1      12.841   1.995   1.082  1.00  0.00           C  
HETATM   20  C18 UNL     1      10.739   0.899   1.828  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.117   0.152  -1.293  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.743  -0.273  -1.166  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.304   0.534  -1.447  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.607   0.047  -1.283  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.838   0.345  -1.403  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.242   2.047  -2.034  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.103   0.754  -1.635  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.127   0.194  -0.872  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.482   0.626  -1.124  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.483   0.069  -0.392  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.122  -0.947   0.608  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.854   0.471  -0.608  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.901  -0.006   0.025  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.231   0.480  -0.286  1.00  0.00           C  
HETATM   35  O3  UNL     1     -11.310   1.387  -1.191  1.00  0.00           O  
HETATM   36  C33 UNL     1     -12.464   0.016   0.347  1.00  0.00           C  
HETATM   37  C34 UNL     1     -12.622  -1.495   0.263  1.00  0.00           C  
HETATM   38  C35 UNL     1     -13.638   0.689  -0.369  1.00  0.00           C  
HETATM   39  C36 UNL     1     -13.730   2.038   0.267  1.00  0.00           C  
HETATM   40  O4  UNL     1     -15.072   2.297   0.566  1.00  0.00           O  
HETATM   41  C37 UNL     1     -12.950   1.995   1.537  1.00  0.00           C  
HETATM   42  C38 UNL     1     -12.634   0.552   1.728  1.00  0.00           C  
HETATM   43  C39 UNL     1     -13.836  -0.080   2.424  1.00  0.00           C  
HETATM   44  C40 UNL     1     -11.435   0.337   2.631  1.00  0.00           C  
HETATM   45  H1  UNL     1       1.985  -1.987   0.336  1.00  0.00           H  
HETATM   46  H2  UNL     1       3.483  -2.709  -0.316  1.00  0.00           H  
HETATM   47  H3  UNL     1       2.049  -2.507  -1.383  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.712   0.702  -1.186  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.284  -2.216  -0.544  1.00  0.00           H  
HETATM   50  H6  UNL     1       7.162   0.362  -0.885  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.872  -3.309  -1.188  1.00  0.00           H  
HETATM   52  H8  UNL     1       6.746  -3.051   0.584  1.00  0.00           H  
HETATM   53  H9  UNL     1       8.316  -3.610  -0.116  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.411  -0.034  -0.458  1.00  0.00           H  
HETATM   55  H11 UNL     1      10.099  -2.984  -0.140  1.00  0.00           H  
HETATM   56  H12 UNL     1      11.014   1.643  -0.975  1.00  0.00           H  
HETATM   57  H13 UNL     1      12.555   1.282  -1.770  1.00  0.00           H  
HETATM   58  H14 UNL     1      11.177   0.212  -2.028  1.00  0.00           H  
HETATM   59  H15 UNL     1      13.936  -0.842  -1.009  1.00  0.00           H  
HETATM   60  H16 UNL     1      14.145   0.847  -0.349  1.00  0.00           H  
HETATM   61  H17 UNL     1      14.320  -1.730   1.228  1.00  0.00           H  
HETATM   62  H18 UNL     1      15.841   0.049   0.931  1.00  0.00           H  
HETATM   63  H19 UNL     1      13.199   0.110   3.054  1.00  0.00           H  
HETATM   64  H20 UNL     1      12.270  -1.214   2.197  1.00  0.00           H  
HETATM   65  H21 UNL     1      12.843   2.318   0.026  1.00  0.00           H  
HETATM   66  H22 UNL     1      12.296   2.793   1.642  1.00  0.00           H  
HETATM   67  H23 UNL     1      13.862   1.931   1.463  1.00  0.00           H  
HETATM   68  H24 UNL     1      10.085   1.530   1.182  1.00  0.00           H  
HETATM   69  H25 UNL     1      10.255  -0.040   2.123  1.00  0.00           H  
HETATM   70  H26 UNL     1      10.885   1.507   2.774  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.399   1.136  -1.613  1.00  0.00           H  
HETATM   72  H28 UNL     1       0.540  -1.279  -0.841  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.016   1.531  -1.797  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.628  -1.106  -0.929  1.00  0.00           H  
HETATM   75  H31 UNL     1      -1.719   2.168  -1.113  1.00  0.00           H  
HETATM   76  H32 UNL     1      -3.238   2.420  -1.996  1.00  0.00           H  
HETATM   77  H33 UNL     1      -1.897   1.643  -2.925  1.00  0.00           H  
HETATM   78  H34 UNL     1      -4.479   1.445  -2.378  1.00  0.00           H  
HETATM   79  H35 UNL     1      -4.801  -0.519  -0.151  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.746   1.361  -1.854  1.00  0.00           H  
HETATM   81  H37 UNL     1      -8.006  -1.535   0.875  1.00  0.00           H  
HETATM   82  H38 UNL     1      -6.379  -1.679   0.179  1.00  0.00           H  
HETATM   83  H39 UNL     1      -6.646  -0.489   1.513  1.00  0.00           H  
HETATM   84  H40 UNL     1      -9.009   1.253  -1.384  1.00  0.00           H  
HETATM   85  H41 UNL     1      -9.759  -0.751   0.772  1.00  0.00           H  
HETATM   86  H42 UNL     1     -12.335  -1.877  -0.735  1.00  0.00           H  
HETATM   87  H43 UNL     1     -11.955  -1.992   0.988  1.00  0.00           H  
HETATM   88  H44 UNL     1     -13.669  -1.750   0.542  1.00  0.00           H  
HETATM   89  H45 UNL     1     -13.311   0.752  -1.441  1.00  0.00           H  
HETATM   90  H46 UNL     1     -14.551   0.076  -0.332  1.00  0.00           H  
HETATM   91  H47 UNL     1     -13.331   2.832  -0.434  1.00  0.00           H  
HETATM   92  H48 UNL     1     -15.391   3.164   0.171  1.00  0.00           H  
HETATM   93  H49 UNL     1     -12.070   2.670   1.574  1.00  0.00           H  
HETATM   94  H50 UNL     1     -13.593   2.321   2.400  1.00  0.00           H  
HETATM   95  H51 UNL     1     -14.655  -0.126   1.678  1.00  0.00           H  
HETATM   96  H52 UNL     1     -13.620  -1.113   2.746  1.00  0.00           H  
HETATM   97  H53 UNL     1     -14.164   0.508   3.296  1.00  0.00           H  
HETATM   98  H54 UNL     1     -11.217  -0.740   2.641  1.00  0.00           H  
HETATM   99  H55 UNL     1     -11.775   0.624   3.654  1.00  0.00           H  
HETATM  100  H56 UNL     1     -10.561   0.883   2.292  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   21   21
CONECT    3    4    4   48
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7    8
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   11   12
CONECT   12   13   14   18
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   63   64
CONECT   18   19   20
CONECT   19   65   66   67
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   35   36
CONECT   36   37   38   42
CONECT   37   86   87   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93   94
CONECT   42   43   44
CONECT   43   95   96   97
CONECT   44   98   99  100
END

HMDB0036924
     RDKit          3D
Capsorubin
100101  0  0  0  0  0  0  0  0999 V2000
    2.6568   -2.0727   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.7226   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -0.3660   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002   -1.1571   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687   -0.6796   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593   -1.5679   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -2.9696   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -1.1317   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -1.8871   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498   -1.4049   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -2.3908    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.0303   -0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6784    0.8045   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -0.1590   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.6672    1.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1823    0.0114    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800   -0.3047    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789    0.6870    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    1.9951    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7393    0.8994    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.1524   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.2730   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.5344   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.0471   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.3454   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    2.0475   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    0.7543   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.1938   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4825    0.6264   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4827    0.0694   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -0.9467    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8542    0.4714   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9005   -0.0064    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2313    0.4798   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3101    1.3866   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4637    0.0159    0.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6224   -1.4948    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6378    0.6887   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7296    2.0380    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0724    2.2967    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9503    1.9953    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6338    0.5518    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8360   -0.0798    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4352    0.3365    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.9869    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -2.7091   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -2.5070   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    0.7018   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -2.2164   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    0.3620   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -3.3091   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -3.0506    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -3.6102   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109   -0.0340   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992   -2.9844   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137    1.6431   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549    1.2824   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775    0.2116   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9365   -0.8420   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1454    0.8475   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3195   -1.7299    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8413    0.0495    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1994    0.1104    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -1.2137    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433    2.3185    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956    2.7928    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8621    1.9309    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    1.5299    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549   -0.0404    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8850    1.5072    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    1.1359   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -1.2786   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.5305   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.1058   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    2.1680   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.4196   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.6428   -2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    1.4448   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.5186   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7459    1.3611   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -1.5353    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794   -1.6790    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -0.4886    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0091    1.2527   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7592   -0.7509    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3346   -1.8768   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9553   -1.9923    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6686   -1.7497    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3107    0.7521   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5514    0.0757   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3309    2.8316   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3915    3.1643    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0695    2.6697    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5930    2.3208    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6547   -0.1258    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6197   -1.1133    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1642    0.5075    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2169   -0.7404    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7749    0.6240    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5613    0.8835    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  2  0
  9 10  1  0
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 44100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,5R,3's,5'r)-3,3'-Dihydroxy-kappa,kappa-carotene-6,6'-dione	ChEBI
all-trans-Capsorubin	ChEBI
3,3'-Dihydroxy-K,K-carotene-6,6'-dione	HMDB
e160 (Capsorubin)	HMDB
3,3'-Dihyroxy-kappa,kappa-carotene-6,6'-dione	MeSH

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.884

Monoisotopic Molecular Weight

600.417860283

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

Traditional Name

capsorubin

CAS Registry Number

470-38-2

SMILES

C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1

InChI Key

GVOIABOMXKDDGU-YUURSNASSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclopentanol
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carotenone (CHEBI:3378 )
C40 isoprenoids (tetraterpenes) (C08585 )
Carotenoids (C08585 )
C40 isoprenoids (tetraterpenes) (LMPR01070048 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036924)

Source

Endogenous

Endogenous (HMDB: HMDB0036924)

Plant

Plant (HMDB: HMDB0036924)

Animal

Animal (HMDB: HMDB0036924)

Exogenous

Food

Food (HMDB: HMDB0036924)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036924)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036924)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036924)

Lipid metabolism pathway (HMDB: HMDB0036924)

Cellular process

Cell signaling (HMDB: HMDB0036924)

Biochemical process

Lipid transport (HMDB: HMDB0036924)

Role

Biological role

Energy source (HMDB: HMDB0036924)
Colorant (HMDB: HMDB0036924)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0036924)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036924)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	201 °C	Not Available
Boiling Point	741.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.8e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.970 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00073 g/L	ALOGPS
logP	7.43	ALOGPS
logP	8.66	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.98 m³·mol⁻¹	ChemAxon
Polarizability	74.42 Å³	ChemAxon
Number of Rings	2	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]+	256.992	30932474
DeepCCS	[M-H]-	255.268	30932474
DeepCCS	[M-2H]-	289.3	30932474
DeepCCS	[M+Na]+	263.207	30932474
AllCCS	[M+H]+	264.6	32859911
AllCCS	[M+H-H2O]+	263.1	32859911
AllCCS	[M+NH4]+	266.0	32859911
AllCCS	[M+Na]+	266.4	32859911
AllCCS	[M-H]-	241.2	32859911
AllCCS	[M+Na-2H]-	245.9	32859911
AllCCS	[M+HCOO]-	251.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.18 minutes	32390414
Predicted by Siyang on May 30, 2022	30.8529 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4878.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	648.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	323.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	314.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1356.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	783.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2760.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1040.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2109.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1012.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	651.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	118.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	631.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capsorubin	C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C	6509.4	Standard polar	33892256
Capsorubin	C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C	4869.8	Standard non polar	33892256
Capsorubin	C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C	4740.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Capsorubin,1TMS,isomer #1	CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O[Si](C)(C)C)CC1(C)C	4910.4	Semi standard non polar	33892256
Capsorubin,2TMS,isomer #1	CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O[Si](C)(C)C)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O[Si](C)(C)C)CC1(C)C	4868.5	Semi standard non polar	33892256
Capsorubin,1TBDMS,isomer #1	CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C	5140.9	Semi standard non polar	33892256
Capsorubin,2TBDMS,isomer #1	CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C	5328.0	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 - Capsorubin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-5100590000-fad54212543d1f512984	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsorubin GC-MS (1 TMS) - 70eV, Positive	splash10-0aba-5200339000-ff900d90febfca9895c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsorubin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsorubin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsorubin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsorubin GC-MS ("Capsorubin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Capsorubin 10V, Positive-QTOF	splash10-0f89-0212395000-f19755cd410fc84063a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 20V, Positive-QTOF	splash10-02aj-0546961000-158fc904cfdc70c93f7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 40V, Positive-QTOF	splash10-056r-0734910000-c2dc526d491dfb9ce812	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 10V, Negative-QTOF	splash10-0002-0100090000-d7846c55efda3484365b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 20V, Negative-QTOF	splash10-0002-0300390000-5b288631aba89082ff43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 40V, Negative-QTOF	splash10-0zir-1700490000-523df8c61745082684d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 10V, Negative-QTOF	splash10-0002-0000090000-0614ccc1ed5a985b3ed7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 20V, Negative-QTOF	splash10-0a4m-3001190000-7272b14e26a98f0faec4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 40V, Negative-QTOF	splash10-0ued-0439510000-df449ad57d4328668ed1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 10V, Positive-QTOF	splash10-0zfr-0001191000-ea4bd8dab08f918f4e1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 20V, Positive-QTOF	splash10-0fsi-0022960000-bebaaade9e61d02ee215	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsorubin 40V, Positive-QTOF	splash10-0api-0215900000-2b9e586e8c3f5a30a804	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

BiGG ID

Not Available

Wikipedia Link

Paprika oleoresin

METLIN ID

Not Available

PubChem Compound

5281229

PDB ID

Not Available

ChEBI ID

3378

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1416241

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 Capsorubin (HMDB0036924)

MOL for HMDB0036924 (Capsorubin)

3D MOL for HMDB0036924 (Capsorubin)

3D SDF for HMDB0036924 (Capsorubin)

3D-SDF for HMDB0036924 (Capsorubin)

PDB for HMDB0036924 (Capsorubin)

3D PDB for HMDB0036924 (Capsorubin)

SMILES for HMDB0036924 (Capsorubin)

INCHI for HMDB0036924 (Capsorubin)

Structure for HMDB0036924 (Capsorubin)

3D Structure for HMDB0036924 (Capsorubin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra