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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:30 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0003063

Secondary Accession Numbers

HMDB03063

Metabolite Identification

Common Name

(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene

Description

(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds, and crustacea. Animals are unable to synthesize carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer-preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 1416048 , 15003396 ).

Structure

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

  Mrv1652306162021072D          

 40 39  0  0  0  0            999 V2000
 9994.7606 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0459 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3310 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6163 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9013 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1865 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9013 9995.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4718 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7570 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0420 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.3273 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0420 9995.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7612 9995.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4747 9994.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3334 9988.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3324 9989.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6178 9989.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0469 9989.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6179 9990.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9029 9991.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1876 9992.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1870 9993.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4726 9991.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4728 9993.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9034 9990.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0476 9987.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0476 9988.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7619 9986.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7619 9986.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4767 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1902 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9058 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6214 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.3349 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6214 9986.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0505 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7662 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4797 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1953 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4797 9986.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
 25 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 15  2  0  0  0  0
 14 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0003063
     RDKit          3D
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene
100 99  0  0  0  0  0  0  0  0999 V2000
  -12.1170    2.1215   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7542    2.4251   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9263    2.3828    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5941    2.7116   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2535    2.8299   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2544    2.1443   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529    0.6728   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4918   -0.0643    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080    0.0064   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8746   -1.4357   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949   -1.4712    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1045   -0.9762    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -1.6886    2.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    0.4283    2.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.7058    2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    1.0313    2.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.5275    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.8873    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.2006    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.6951    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.7903   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.0823   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.4737   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    0.0724   -2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.6977   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -1.3483   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -1.4304    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -2.0188   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -1.9628    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -2.7403   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -2.0313   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -1.5878   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -2.0192   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298   -3.1910   -2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2491   -1.4341   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -0.2799   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082    0.4418    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8635    1.7427    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0676    2.4934   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8305    2.4821    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1884    2.3740   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5127    2.6787   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0010    1.0079   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5722    2.7141    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7484    2.9718   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2291    1.3485    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5456    2.9091    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2436    2.4497   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0300    3.9185   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    2.5125   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3292    2.6014    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1827    0.2441   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504    0.0157    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0354   -1.1995    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9737   -2.6088    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8753    0.2009    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060    2.0442    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    2.0986    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6708    2.2546    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2957   -0.1991    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.8063   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7748   -0.7122   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5166   -3.4190   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215   -3.0015   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -4.0986   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -2.2497   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780   -1.0591   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3089    0.4336   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -0.6507    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087   -0.0287    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    2.5204   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1673    2.0815   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    3.5895   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582    3.3403    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7011    2.8337    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1797    1.8302    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
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 21 22  1  0
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 31 32  1  0
 32 33  2  0
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  1 41  1  0
  1 42  1  0
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 37 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
M  END

  Mrv1652306162021072D          

 40 39  0  0  0  0            999 V2000
 9994.7606 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0459 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3310 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6163 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9013 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1865 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9013 9995.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4718 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7570 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0420 9994.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.3273 9994.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0420 9995.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7612 9995.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4747 9994.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3334 9988.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3324 9989.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6178 9989.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0469 9989.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6179 9990.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9029 9991.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1876 9992.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1870 9993.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4726 9991.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4728 9993.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9034 9990.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0476 9987.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0476 9988.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7619 9986.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7619 9986.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4767 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1902 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9058 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6214 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.3349 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6214 9986.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0505 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7662 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4797 9986.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1953 9987.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4797 9986.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
 25 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 15  2  0  0  0  0
 14 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003063

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-

> <INCHI_KEY>
BIWLELKAFXRPDE-ZURBLSRNSA-N

> <FORMULA>
C40H60

> <MOLECULAR_WEIGHT>
540.9044

> <EXACT_MASS>
540.46950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.89933698511273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
12.655675132666666

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
195.57280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,9'-di-cis-zeta-carotene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003063
     RDKit          3D
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene
100 99  0  0  0  0  0  0  0  0999 V2000
  -12.1170    2.1215   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7542    2.4251   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9263    2.3828    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5941    2.7116   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2535    2.8299   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2544    2.1443   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529    0.6728   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4918   -0.0643    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080    0.0064   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8746   -1.4357   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949   -1.4712    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1045   -0.9762    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -1.6886    2.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    0.4283    2.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.7058    2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    1.0313    2.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.5275    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.8873    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.2006    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.6951    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.7903   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.0823   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.4737   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    0.0724   -2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.6977   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -1.3483   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -1.4304    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -2.0188   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -1.9628    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -2.7403   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -2.0313   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -1.5878   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -2.0192   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298   -3.1910   -2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2491   -1.4341   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -0.2799   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082    0.4418    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8635    1.7427    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0676    2.4934   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8305    2.4821    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1884    2.3740   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5127    2.6787   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0010    1.0079   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5722    2.7141    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7484    2.9718   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2291    1.3485    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5456    2.9091    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2436    2.4497   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0300    3.9185   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    2.5125   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3292    2.6014    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -1.1690   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1827    0.2441   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504    0.0157    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    0.6392   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501   -1.7718   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6841   -2.1020   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -0.8266    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   -2.4931    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7510   -2.1759    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3088    2.0986    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7493   -0.8212   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.5737   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0510   -1.8063   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -0.9447    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -2.5398    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -0.9344    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406   -2.4973    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114   -3.7603   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -2.8216   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7748   -0.7122   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1215   -3.0015   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -4.0986   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -2.2497   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3798    3.5895   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
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 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
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 18 66  1  0
 18 67  1  0
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 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
M  END

HEADER    PROTEIN                                 16-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUN-20         0                                  
HETATM    1  C   UNK     0    8656.8868656.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8655.5528656.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8654.2188656.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8652.8848656.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8651.5498656.782   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8650.2158656.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8651.5498658.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8648.8818656.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8647.5468656.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8646.2128656.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8644.8788656.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8646.2128658.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8656.8888658.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8658.2198656.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.5568645.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.5548646.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.2208647.537   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.8878647.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.2208649.076   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8660.8858651.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8659.5508652.162   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8659.5498653.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8658.2158651.391   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8658.2168654.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8660.8868649.847   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8664.8898642.914   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8664.8898644.454   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8666.2228642.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8666.2228640.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8667.5568642.914   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8668.8888642.145   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8670.2248642.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8671.5608642.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8672.8928642.914   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8671.5608640.604   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8674.2288642.145   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8675.5638642.914   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8676.8958642.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8678.2318642.914   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8676.8958640.604   0.000  0.00  0.00           C+0
CONECT    1    2   13   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    8                                                       
CONECT    7    5                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1                                                            
CONECT   14    1   24                                                       
CONECT   15   16   27                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17   25                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   14                                                       
CONECT   25   19   20                                                       
CONECT   26   27   28                                                       
CONECT   27   26   15                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   31   28                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0003063
HETATM    1  C1  UNL     1     -12.117   2.122  -2.318  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.754   2.425  -0.897  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.926   2.383   0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.594   2.712  -0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.253   2.830  -1.039  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.254   2.144  -0.184  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.253   0.673  -0.096  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.492  -0.064   0.020  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.108   0.006  -0.194  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.875  -1.436  -0.133  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.095  -1.471   1.364  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.104  -0.976   2.192  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.304  -1.689   2.579  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.903   0.428   2.982  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.694   0.706   2.648  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.478   1.031   2.326  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.355   0.528   1.804  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.913  -0.887   2.094  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.405   1.201   1.126  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.207   0.695   0.680  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.263   0.790  -0.152  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.841  -0.082  -0.028  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.816  -0.474  -0.738  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.799   0.072  -2.169  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.160  -0.698  -0.181  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.117  -1.348  -0.693  1.00  0.00           C  
HETATM   27  C27 UNL     1       5.354  -1.430   0.111  1.00  0.00           C  
HETATM   28  C28 UNL     1       6.425  -2.019  -0.256  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.555  -1.963   0.771  1.00  0.00           C  
HETATM   30  C30 UNL     1       6.677  -2.740  -1.487  1.00  0.00           C  
HETATM   31  C31 UNL     1       7.740  -2.031  -2.372  1.00  0.00           C  
HETATM   32  C32 UNL     1       8.919  -1.588  -1.645  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.133  -2.019  -1.667  1.00  0.00           C  
HETATM   34  C34 UNL     1      10.430  -3.191  -2.586  1.00  0.00           C  
HETATM   35  C35 UNL     1      11.249  -1.434  -0.856  1.00  0.00           C  
HETATM   36  C36 UNL     1      10.717  -0.280  -0.045  1.00  0.00           C  
HETATM   37  C37 UNL     1      11.708   0.442   0.770  1.00  0.00           C  
HETATM   38  C38 UNL     1      11.863   1.743   0.595  1.00  0.00           C  
HETATM   39  C39 UNL     1      11.068   2.493  -0.392  1.00  0.00           C  
HETATM   40  C40 UNL     1      12.831   2.482   1.428  1.00  0.00           C  
HETATM   41  H1  UNL     1     -13.188   2.374  -2.462  1.00  0.00           H  
HETATM   42  H2  UNL     1     -11.513   2.679  -3.043  1.00  0.00           H  
HETATM   43  H3  UNL     1     -12.001   1.008  -2.456  1.00  0.00           H  
HETATM   44  H4  UNL     1     -12.572   2.714   1.100  1.00  0.00           H  
HETATM   45  H5  UNL     1     -13.748   2.972  -0.305  1.00  0.00           H  
HETATM   46  H6  UNL     1     -13.229   1.348   0.159  1.00  0.00           H  
HETATM   47  H7  UNL     1     -10.546   2.909   0.713  1.00  0.00           H  
HETATM   48  H8  UNL     1      -9.244   2.450  -2.095  1.00  0.00           H  
HETATM   49  H9  UNL     1      -9.030   3.918  -1.151  1.00  0.00           H  
HETATM   50  H10 UNL     1      -7.215   2.512  -0.464  1.00  0.00           H  
HETATM   51  H11 UNL     1      -8.329   2.601   0.865  1.00  0.00           H  
HETATM   52  H12 UNL     1      -9.399  -1.169  -0.264  1.00  0.00           H  
HETATM   53  H13 UNL     1     -10.183   0.244  -0.822  1.00  0.00           H  
HETATM   54  H14 UNL     1     -10.050   0.016   0.952  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.204   0.639  -0.341  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.050  -1.772  -0.756  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.684  -2.102  -0.019  1.00  0.00           H  
HETATM   58  H18 UNL     1      -5.271  -0.827   1.046  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.742  -2.493   1.428  1.00  0.00           H  
HETATM   60  H20 UNL     1      -8.751  -2.176   1.685  1.00  0.00           H  
HETATM   61  H21 UNL     1      -9.035  -1.199   3.177  1.00  0.00           H  
HETATM   62  H22 UNL     1      -7.974  -2.609   3.178  1.00  0.00           H  
HETATM   63  H23 UNL     1      -7.875   0.201   3.248  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.006   2.044   2.288  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.309   2.099   2.800  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.816  -1.485   1.205  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.049  -0.893   2.772  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.721  -1.357   2.698  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.671   2.255   0.946  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.950  -0.295   1.417  1.00  0.00           H  
HETATM   71  H31 UNL     1      -0.452   1.561  -0.905  1.00  0.00           H  
HETATM   72  H32 UNL     1       0.972  -0.586   1.032  1.00  0.00           H  
HETATM   73  H33 UNL     1       1.749  -0.821  -2.836  1.00  0.00           H  
HETATM   74  H34 UNL     1       2.776   0.574  -2.306  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.959   0.753  -2.325  1.00  0.00           H  
HETATM   76  H36 UNL     1       3.296  -0.199   0.820  1.00  0.00           H  
HETATM   77  H37 UNL     1       4.051  -1.806  -1.621  1.00  0.00           H  
HETATM   78  H38 UNL     1       5.385  -0.945   1.120  1.00  0.00           H  
HETATM   79  H39 UNL     1       7.172  -2.540   1.702  1.00  0.00           H  
HETATM   80  H40 UNL     1       7.673  -0.934   1.162  1.00  0.00           H  
HETATM   81  H41 UNL     1       8.441  -2.497   0.483  1.00  0.00           H  
HETATM   82  H42 UNL     1       7.011  -3.760  -1.266  1.00  0.00           H  
HETATM   83  H43 UNL     1       5.813  -2.822  -2.151  1.00  0.00           H  
HETATM   84  H44 UNL     1       8.014  -2.816  -3.114  1.00  0.00           H  
HETATM   85  H45 UNL     1       7.198  -1.262  -2.937  1.00  0.00           H  
HETATM   86  H46 UNL     1       8.775  -0.712  -0.963  1.00  0.00           H  
HETATM   87  H47 UNL     1      11.517  -3.419  -2.615  1.00  0.00           H  
HETATM   88  H48 UNL     1      10.121  -3.002  -3.621  1.00  0.00           H  
HETATM   89  H49 UNL     1       9.929  -4.099  -2.197  1.00  0.00           H  
HETATM   90  H50 UNL     1      11.630  -2.250  -0.197  1.00  0.00           H  
HETATM   91  H51 UNL     1      12.078  -1.059  -1.456  1.00  0.00           H  
HETATM   92  H52 UNL     1      10.309   0.434  -0.774  1.00  0.00           H  
HETATM   93  H53 UNL     1       9.900  -0.651   0.597  1.00  0.00           H  
HETATM   94  H54 UNL     1      12.309  -0.029   1.515  1.00  0.00           H  
HETATM   95  H55 UNL     1       9.990   2.520  -0.164  1.00  0.00           H  
HETATM   96  H56 UNL     1      11.167   2.081  -1.442  1.00  0.00           H  
HETATM   97  H57 UNL     1      11.380   3.589  -0.377  1.00  0.00           H  
HETATM   98  H58 UNL     1      12.258   3.340   1.914  1.00  0.00           H  
HETATM   99  H59 UNL     1      13.701   2.834   0.867  1.00  0.00           H  
HETATM  100  H60 UNL     1      13.180   1.830   2.267  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   65
CONECT   17   18   19   19
CONECT   18   66   67   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   30   31   82   83
CONECT   31   32   84   85
CONECT   32   33   33   86
CONECT   33   34   35
CONECT   34   87   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   38   94
CONECT   38   39   40
CONECT   39   95   96   97
CONECT   40   98   99  100
END

HMDB0003063
     RDKit          3D
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene
100 99  0  0  0  0  0  0  0  0999 V2000
  -12.1170    2.1215   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7542    2.4251   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9263    2.3828    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5941    2.7116   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2535    2.8299   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2544    2.1443   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529    0.6728   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4918   -0.0643    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080    0.0064   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8746   -1.4357   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949   -1.4712    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1045   -0.9762    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -1.6886    2.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    0.4283    2.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.7058    2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    1.0313    2.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.5275    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.8873    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.2006    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.6951    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.7903   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.0823   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.4737   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    0.0724   -2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.6977   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -1.3483   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -1.4304    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -2.0188   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -1.9628    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -2.7403   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -2.0313   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -1.5878   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -2.0192   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298   -3.1910   -2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2491   -1.4341   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -0.2799   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082    0.4418    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8635    1.7427    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0676    2.4934   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8305    2.4821    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1884    2.3740   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5127    2.6787   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0010    1.0079   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5722    2.7141    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7484    2.9718   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2291    1.3485    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5456    2.9091    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2436    2.4497   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0300    3.9185   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    2.5125   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3292    2.6014    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -1.1690   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1827    0.2441   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504    0.0157    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    0.6392   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501   -1.7718   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6841   -2.1020   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -0.8266    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   -2.4931    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7510   -2.1759    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354   -1.1995    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9737   -2.6088    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8753    0.2009    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060    2.0442    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    2.0986    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -1.4848    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.8927    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.3572    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.2546    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.2948    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.5613   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -0.5860    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -0.8212   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.5737   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.7526   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -0.1991    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.8063   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -0.9447    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -2.5398    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -0.9344    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406   -2.4973    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114   -3.7603   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -2.8216   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -2.8165   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977   -1.2625   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748   -0.7122   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5166   -3.4190   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215   -3.0015   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -4.0986   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -2.2497   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780   -1.0591   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3089    0.4336   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -0.6507    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087   -0.0287    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    2.5204   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1673    2.0815   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    3.5895   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582    3.3403    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7011    2.8337    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1797    1.8302    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
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 21 22  1  0
 22 23  2  0
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 28 29  1  0
 28 30  1  0
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 32 33  2  0
 33 34  1  0
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 37 38  2  3
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  1 41  1  0
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  3 44  1  0
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  4 47  1  0
  5 48  1  0
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  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
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  9 55  1  0
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 40 98  1  0
 40 99  1  0
 40100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	ChEBI
9,9'-Di-cis-zeta-carotene	Kegg
9,9'-Di-cis-Z-carotene	Generator
9,9'-Di-cis-ζ-carotene	Generator
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-ψ,ψ-carotene	HMDB
Ζ-carotene	HMDB
zeta-Carotene	HMDB
Carotene, zeta	HMDB
zeta Carotene	HMDB
(9-cis,9'-cis)-7,7',8,8'-tetrahydro-Psi,psi-carotene	ChEBI

Chemical Formula

C₄₀H₆₀

Average Molecular Weight

540.9044

Monoisotopic Molecular Weight

540.46950192

IUPAC Name

(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

Traditional Name

9,9'-di-cis-zeta-carotene

CAS Registry Number

72746-33-9

SMILES

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

InChI Identifier

InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-

InChI Key

BIWLELKAFXRPDE-ZURBLSRNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

zeta-carotene (CHEBI:48716 )
C40 isoprenoids (tetraterpenes) (C15857 )
C40 isoprenoids (tetraterpenes) (LMPR01070295 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0003063)
Membrane (HMDB: HMDB0003063)

Source

Exogenous

Exogenous (HMDB: HMDB0003063)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0003063)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.00034 g/L	ALOGPS
logP	9.38	ALOGPS
logP	12.66	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	195.57 m³·mol⁻¹	ChemAxon
Polarizability	71.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.687	31661259
DarkChem	[M-H]-	234.255	31661259
DeepCCS	[M+H]+	249.954	30932474
DeepCCS	[M-H]-	247.611	30932474
DeepCCS	[M-2H]-	280.851	30932474
DeepCCS	[M+Na]+	255.818	30932474
AllCCS	[M+H]+	240.8	32859911
AllCCS	[M+H-H2O]+	239.2	32859911
AllCCS	[M+NH4]+	242.2	32859911
AllCCS	[M+Na]+	242.7	32859911
AllCCS	[M-H]-	232.0	32859911
AllCCS	[M+Na-2H]-	234.3	32859911
AllCCS	[M+HCOO]-	237.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene	CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C	4530.5	Standard polar	33892256
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene	CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C	4119.7	Standard non polar	33892256
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene	CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C	3887.5	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 - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n0-5502940000-bb1e3169b0641a886fa4	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 - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 10V, Positive-QTOF	splash10-0006-0332490000-a09870890e26f533a606	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 20V, Positive-QTOF	splash10-0k96-2795610000-aedbe8d72f5456cb59f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 40V, Positive-QTOF	splash10-0a4u-3697700000-d9f1d49eaecbe98ae74b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 10V, Negative-QTOF	splash10-000i-0000090000-1e259378dd66cfb9ed00	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 20V, Negative-QTOF	splash10-000i-0000090000-e160245fde556512347f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 40V, Negative-QTOF	splash10-00di-1876690000-206990aadbb41604018c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 10V, Positive-QTOF	splash10-000f-2234980000-722f244f35ef9812e005	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 20V, Positive-QTOF	splash10-00nb-1120900000-e9a6ed7c00be91f8f84e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 40V, Positive-QTOF	splash10-06a0-1324900000-69637db0c258d5147981	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 10V, Negative-QTOF	splash10-000i-0000090000-16666469763966a2b756	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 20V, Negative-QTOF	splash10-000i-0152290000-8dacd9b52a7b3351c672	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene 40V, Negative-QTOF	splash10-0600-1401910000-e413cc1fb56991a91fc0	2021-09-22	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

Not Available

METLIN ID

Not Available

PubChem Compound

6440490

PDB ID

Not Available

ChEBI ID

48716

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

Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. [PubMed:1416048 ]
Fraser PD, Bramley PM: The biosynthesis and nutritional uses of carotenoids. Prog Lipid Res. 2004 May;43(3):228-65. [PubMed:15003396 ]

Showing metabocard for (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene (HMDB0003063)

MOL for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

3D MOL for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

3D SDF for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

3D-SDF for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

PDB for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

3D PDB for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

SMILES for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

INCHI for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

Structure for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

3D Structure for HMDB0003063 ((9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra