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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-08 16:53:25 UTC

Update Date

2022-03-07 03:18:07 UTC

HMDB ID

HMDB0112262

Secondary Accession Numbers

None

Metabolite Identification

Common Name

gamma-Carotene

Description

gamma-Carotene is a cyclic carotene obtained by the cyclization of lycopene. It is found in human serum and breast milk (PMID: 9164160 ). 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

      
  Mrv1652309042000412D          

 40 40  0  0  0  0            999 V2000
   -7.1431   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2700    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  1 39  1  0  0  0  0
  1  2  1  0  0  0  0
 31  3  1  0  0  0  0
 39  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 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
 18 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
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  2  0  0  0  0
 34 28  1  0  0  0  0
 36 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4  6  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0112262
     RDKit          3D
gamma-Carotene
 96 96  0  0  0  0  0  0  0  0999 V2000
   11.4141    0.9306    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3276    1.3148    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1504    2.7721    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2065    0.5988    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -0.8438    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -1.3608   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -1.3040   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -1.3175   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0499   -1.2499   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292   -1.1530   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.2029    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303   -1.0756   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -0.7858   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.1764    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -1.0216    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -1.1666    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -0.9587    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -0.5304   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.1190    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.9286    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -1.0984    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.8598    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.7800    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -1.5247    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -0.7069    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -0.5135    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277   -0.3781    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422   -0.1330   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -0.0700   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7216    0.3088   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8465    0.6986   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906    1.0641   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0844    1.4939   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    1.6034   -3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3756    1.8885   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1900    2.7512   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1635    2.1784    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4239    0.9847    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.9709    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0806   -0.3356    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915    1.8526    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    0.5300    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427    0.2508    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    3.4216    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.0099    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1575    2.7805    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866    1.1540   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495   -1.3165    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699   -0.9448    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0546   -0.5901   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9863   -2.3211   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268   -1.9954   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949   -1.7516   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9654   -0.2894   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894   -1.3088    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984   -1.0413   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131   -1.3360    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    0.2087   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -0.8873   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -1.5336   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -1.4120    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -0.7564   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -1.4434    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.3155   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.2853   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.3894   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.4489    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.5460   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.4540    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.2870    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -1.7702    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.3002    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -0.5904    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.7298    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -0.4799   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -0.4768    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    0.1813   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    0.7347   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167   -1.0721   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -0.5920   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7396    1.0944   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7292    0.5910   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0946    2.3180   -3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0434    1.0642   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9259    2.5426   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8433    3.7470   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1856    2.8262    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7585    1.7753    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4728    2.9260    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7446   -0.0685    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    1.6314    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2554    1.2809    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1789   -0.2519    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7256   -0.6908    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7523   -1.0461   -0.2407 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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
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 14 61  1  0
 15 62  1  0
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 18 64  1  0
 18 65  1  0
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 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

      
  Mrv1652309042000412D          

 40 40  0  0  0  0            999 V2000
   -7.1431   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2700    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  1 39  1  0  0  0  0
  1  2  1  0  0  0  0
 31  3  1  0  0  0  0
 39  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 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
 18 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
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  2  0  0  0  0
 34 28  1  0  0  0  0
 36 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4  6  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112262

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

> <INCHI_KEY>
HRQKOYFGHJYEFS-BXOLYSJBSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.9993799708986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
11.527956459666665

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
194.70890000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-carotene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112262
     RDKit          3D
gamma-Carotene
 96 96  0  0  0  0  0  0  0  0999 V2000
   11.4141    0.9306    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3276    1.3148    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1504    2.7721    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2065    0.5988    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -0.8438    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -1.3608   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -1.3040   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -1.3175   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0499   -1.2499   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292   -1.1530   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.2029    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303   -1.0756   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -0.7858   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.1764    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -1.0216    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -1.1666    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -0.9587    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -0.5304   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.1190    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.9286    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -1.0984    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.8598    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.7800    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -1.5247    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -0.7069    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -0.5135    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277   -0.3781    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422   -0.1330   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -0.0700   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7216    0.3088   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8465    0.6986   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906    1.0641   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0844    1.4939   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    1.6034   -3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3756    1.8885   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1900    2.7512   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1635    2.1784    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4239    0.9847    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.9709    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0806   -0.3356    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915    1.8526    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    0.5300    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427    0.2508    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    3.4216    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.0099    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1575    2.7805    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866    1.1540   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495   -1.3165    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699   -0.9448    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0546   -0.5901   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9863   -2.3211   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268   -1.9954   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949   -1.7516   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9654   -0.2894   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894   -1.3088    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984   -1.0413   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131   -1.3360    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    0.2087   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -0.8873   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -1.5336   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -1.4120    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -0.7564   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -1.4434    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.3155   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.2853   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.3894   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.4489    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.5460   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.4540    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.2870    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -1.7702    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.3002    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -0.5904    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.7298    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -0.4799   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -0.4768    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    0.1813   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    0.7347   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167   -1.0721   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -0.5920   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7396    1.0944   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8435    2.0582   -3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7292    0.5910   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0946    2.3180   -3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0434    1.0642   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9259    2.5426   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8433    3.7470   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1856    2.8262    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7585    1.7753    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4728    2.9260    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7446   -0.0685    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    1.6314    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2554    1.2809    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1789   -0.2519    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7256   -0.6908    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7523   -1.0461   -0.2407 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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0     -13.334  -0.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.000   0.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.667  -2.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.001  -0.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.666  -0.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.001  -1.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.333   0.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.999  -0.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.333   2.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.665   0.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.332  -0.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.998   0.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.664  -0.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.998   2.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.331   0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.003  -0.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.337   0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.670  -0.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.004   0.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.670  -1.639   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.338  -0.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.671   0.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.005  -0.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.339   0.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.005  -1.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.672  -0.099   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.006   0.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.673   0.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.341   0.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.007  -0.099   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.334  -1.639   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.000  -2.409   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.340  -1.639   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.340  -0.099   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.675  -1.639   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.675  -0.099   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.008   0.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.437   2.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.667   0.671   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.897   2.005   0.000  0.00  0.00           C+0
CONECT    1   31   39    2                                                  
CONECT    2    1    5                                                       
CONECT    3   31    6                                                       
CONECT    4   39    6                                                       
CONECT    5    2    7                                                       
CONECT    6    3    4                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   34                                                       
CONECT   28   34   30                                                       
CONECT   29   36   30                                                       
CONECT   30   28   29                                                       
CONECT   31    1    3   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   27   28   33                                                  
CONECT   35   36                                                            
CONECT   36   29   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39    1    4   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0112262
HETATM    1  C1  UNL     1      11.414   0.931   2.517  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.328   1.315   1.396  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.150   2.772   0.926  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.207   0.599   0.779  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.614  -0.844   0.928  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.491  -1.361  -0.535  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.082  -1.304  -0.960  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.865  -1.318  -2.447  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.050  -1.250  -0.157  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.729  -1.153  -0.709  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.706  -1.203   0.166  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.330  -1.076  -0.285  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.137  -0.786  -1.714  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.332  -1.176   0.568  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.962  -1.022   0.181  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.961  -1.167   0.997  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.564  -0.959   0.537  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.440  -0.530  -0.890  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.560  -1.119   1.221  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.147  -0.929   0.963  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.933  -1.098   1.644  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.211  -0.860   1.186  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.471  -0.780   1.112  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.413  -1.525   2.889  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.791  -0.707   1.231  1.00  0.00           C  
HETATM   26  C26 UNL     1      -5.487  -0.514   0.036  1.00  0.00           C  
HETATM   27  C27 UNL     1      -6.928  -0.378   0.031  1.00  0.00           C  
HETATM   28  C28 UNL     1      -7.442  -0.133  -1.157  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.395  -0.070  -2.292  1.00  0.00           C  
HETATM   30  C30 UNL     1      -8.722   0.309  -1.419  1.00  0.00           C  
HETATM   31  C31 UNL     1      -9.847   0.699  -1.676  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.091   1.064  -1.167  1.00  0.00           C  
HETATM   33  C33 UNL     1     -12.084   1.494  -1.958  1.00  0.00           C  
HETATM   34  C34 UNL     1     -11.884   1.603  -3.435  1.00  0.00           C  
HETATM   35  C35 UNL     1     -13.376   1.888  -1.354  1.00  0.00           C  
HETATM   36  C36 UNL     1     -13.190   2.751  -0.138  1.00  0.00           C  
HETATM   37  C37 UNL     1     -12.164   2.178   0.796  1.00  0.00           C  
HETATM   38  C38 UNL     1     -11.424   0.985   0.278  1.00  0.00           C  
HETATM   39  C39 UNL     1     -10.081   0.971   1.052  1.00  0.00           C  
HETATM   40  C40 UNL     1     -12.081  -0.336   0.576  1.00  0.00           C  
HETATM   41  H1  UNL     1      11.091   1.853   3.086  1.00  0.00           H  
HETATM   42  H2  UNL     1      10.465   0.530   2.128  1.00  0.00           H  
HETATM   43  H3  UNL     1      11.943   0.251   3.227  1.00  0.00           H  
HETATM   44  H4  UNL     1      12.044   3.422   1.800  1.00  0.00           H  
HETATM   45  H5  UNL     1      12.925   3.010   0.232  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.158   2.780   0.396  1.00  0.00           H  
HETATM   47  H7  UNL     1      13.787   1.154  -0.039  1.00  0.00           H  
HETATM   48  H8  UNL     1      12.949  -1.316   1.637  1.00  0.00           H  
HETATM   49  H9  UNL     1      14.670  -0.945   1.194  1.00  0.00           H  
HETATM   50  H10 UNL     1      14.055  -0.590  -1.112  1.00  0.00           H  
HETATM   51  H11 UNL     1      13.986  -2.321  -0.580  1.00  0.00           H  
HETATM   52  H12 UNL     1      12.627  -1.995  -2.844  1.00  0.00           H  
HETATM   53  H13 UNL     1      10.895  -1.752  -2.691  1.00  0.00           H  
HETATM   54  H14 UNL     1      11.965  -0.289  -2.877  1.00  0.00           H  
HETATM   55  H15 UNL     1      11.189  -1.309   0.897  1.00  0.00           H  
HETATM   56  H16 UNL     1       9.498  -1.041  -1.733  1.00  0.00           H  
HETATM   57  H17 UNL     1       8.913  -1.336   1.216  1.00  0.00           H  
HETATM   58  H18 UNL     1       7.568   0.209  -1.904  1.00  0.00           H  
HETATM   59  H19 UNL     1       6.091  -0.887  -1.994  1.00  0.00           H  
HETATM   60  H20 UNL     1       7.700  -1.534  -2.360  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.598  -1.412   1.618  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.754  -0.756  -0.861  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.119  -1.443   2.004  1.00  0.00           H  
HETATM   64  H24 UNL     1       2.958  -1.315  -1.524  1.00  0.00           H  
HETATM   65  H25 UNL     1       1.448  -0.285  -1.239  1.00  0.00           H  
HETATM   66  H26 UNL     1       3.093   0.389  -0.966  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.736  -1.449   2.309  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.024  -0.546  -0.085  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.765  -1.454   2.682  1.00  0.00           H  
HETATM   70  H30 UNL     1      -2.080  -0.287   0.001  1.00  0.00           H  
HETATM   71  H31 UNL     1      -4.469  -1.770   2.768  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.766  -2.300   2.456  1.00  0.00           H  
HETATM   73  H33 UNL     1      -3.105  -0.590   3.234  1.00  0.00           H  
HETATM   74  H34 UNL     1      -5.504  -0.730   2.067  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.872  -0.480  -0.816  1.00  0.00           H  
HETATM   76  H36 UNL     1      -7.509  -0.477   0.927  1.00  0.00           H  
HETATM   77  H37 UNL     1      -6.983   0.181  -3.222  1.00  0.00           H  
HETATM   78  H38 UNL     1      -5.696   0.735  -2.134  1.00  0.00           H  
HETATM   79  H39 UNL     1      -6.017  -1.072  -2.372  1.00  0.00           H  
HETATM   80  H40 UNL     1      -8.842  -0.592  -2.488  1.00  0.00           H  
HETATM   81  H41 UNL     1      -9.740   1.094  -2.805  1.00  0.00           H  
HETATM   82  H42 UNL     1     -12.843   2.058  -3.827  1.00  0.00           H  
HETATM   83  H43 UNL     1     -11.729   0.591  -3.892  1.00  0.00           H  
HETATM   84  H44 UNL     1     -11.095   2.318  -3.647  1.00  0.00           H  
HETATM   85  H45 UNL     1     -14.043   1.064  -1.162  1.00  0.00           H  
HETATM   86  H46 UNL     1     -13.926   2.543  -2.114  1.00  0.00           H  
HETATM   87  H47 UNL     1     -12.843   3.747  -0.433  1.00  0.00           H  
HETATM   88  H48 UNL     1     -14.186   2.826   0.338  1.00  0.00           H  
HETATM   89  H49 UNL     1     -12.758   1.775   1.665  1.00  0.00           H  
HETATM   90  H50 UNL     1     -11.473   2.926   1.226  1.00  0.00           H  
HETATM   91  H51 UNL     1      -9.745  -0.069   0.966  1.00  0.00           H  
HETATM   92  H52 UNL     1      -9.360   1.631   0.519  1.00  0.00           H  
HETATM   93  H53 UNL     1     -10.255   1.281   2.087  1.00  0.00           H  
HETATM   94  H54 UNL     1     -13.179  -0.252   0.597  1.00  0.00           H  
HETATM   95  H55 UNL     1     -11.726  -0.691   1.561  1.00  0.00           H  
HETATM   96  H56 UNL     1     -11.752  -1.046  -0.241  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   11   56
CONECT   11   12   57
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   19   19
CONECT   18   64   65   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   74
CONECT   26   27   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   31   80
CONECT   31   32   81
CONECT   32   33   33   38
CONECT   33   34   35
CONECT   34   82   83   84
CONECT   35   36   85   86
CONECT   36   37   87   88
CONECT   37   38   89   90
CONECT   38   39   40
CONECT   39   91   92   93
CONECT   40   94   95   96
END

HMDB0112262
     RDKit          3D
gamma-Carotene
 96 96  0  0  0  0  0  0  0  0999 V2000
   11.4141    0.9306    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3276    1.3148    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1504    2.7721    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2065    0.5988    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -0.8438    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -1.3608   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -1.3040   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -1.3175   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0499   -1.2499   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292   -1.1530   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.2029    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303   -1.0756   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -0.7858   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.1764    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -1.0216    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -1.1666    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -0.9587    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -0.5304   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.1190    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.9286    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -1.0984    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.8598    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.7800    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -1.5247    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -0.7069    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -0.5135    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277   -0.3781    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422   -0.1330   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -0.0700   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7216    0.3088   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8465    0.6986   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906    1.0641   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0844    1.4939   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    1.6034   -3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3756    1.8885   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1900    2.7512   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1635    2.1784    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4239    0.9847    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.9709    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0806   -0.3356    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915    1.8526    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    0.5300    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427    0.2508    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    3.4216    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.0099    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1575    2.7805    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866    1.1540   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495   -1.3165    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699   -0.9448    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0546   -0.5901   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9863   -2.3211   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268   -1.9954   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949   -1.7516   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9654   -0.2894   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894   -1.3088    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984   -1.0413   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131   -1.3360    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    0.2087   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -0.8873   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -1.5336   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -1.4120    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -0.7564   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -1.4434    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.3155   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.2853   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.3894   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.4489    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.5460   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.4540    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.2870    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -1.7702    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.3002    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -0.5904    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.7298    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -0.4799   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -0.4768    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    0.1813   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    0.7347   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167   -1.0721   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -0.5920   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7396    1.0944   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8435    2.0582   -3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7292    0.5910   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0946    2.3180   -3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0434    1.0642   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9259    2.5426   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8433    3.7470   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1856    2.8262    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7585    1.7753    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4728    2.9260    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7446   -0.0685    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    1.6314    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2554    1.2809    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1789   -0.2519    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7256   -0.6908    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7523   -1.0461   -0.2407 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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
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 11 57  1  0
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 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Carotene	Generator
γ-Carotene	Generator
gamma-Carotene	HMDB
all-trans-gamma-Carotene	HMDB
all-trans-γ-Carotene	HMDB

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.888

Monoisotopic Molecular Weight

536.438201803

IUPAC Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

Traditional Name

gamma-carotene

CAS Registry Number

472-93-5

SMILES

CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

InChI Key

HRQKOYFGHJYEFS-BXOLYSJBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclic carotene (CHEBI:27740 )
C40 isoprenoids (tetraterpenes) (C05435 )
Carotenoids (C05435 )
C40 isoprenoids (tetraterpenes) (LMPR01070260 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.59	ALOGPS
logP	11.53	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	13	ChemAxon
Refractivity	194.71 m³·mol⁻¹	ChemAxon
Polarizability	73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	245.217	31661259
DarkChem	[M-H]-	245.891	31661259
DeepCCS	[M+H]+	253.52	30932474
DeepCCS	[M-H]-	251.625	30932474
DeepCCS	[M-2H]-	284.865	30932474
DeepCCS	[M+Na]+	259.189	30932474
AllCCS	[M+H]+	245.7	32859911
AllCCS	[M+H-H2O]+	244.0	32859911
AllCCS	[M+NH4]+	247.2	32859911
AllCCS	[M+Na]+	247.6	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	224.0	32859911
AllCCS	[M+HCOO]-	227.1	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.	4.17 minutes	32390414
Predicted by Siyang on May 30, 2022	52.1973 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6319.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1620.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	617.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	1076.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	811.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2057.0 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	1457.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	146.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4465.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1526.3 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	2577.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1817.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1122.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	751.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1449.1 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	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Carotene	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	4783.3	Standard polar	33892256
gamma-Carotene	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	4390.1	Standard non polar	33892256
gamma-Carotene	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	4040.3	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 - gamma-Carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-6011690000-65457434be9838207569	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - gamma-Carotene LC-ESI-QTOF 20V, positive-QTOF	splash10-0109-0951010000-2fc07b3278bb21c7ae84	2020-07-21	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 10V, Positive-QTOF	splash10-000j-0339780000-e5bd060050db05cdabc3	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 20V, Positive-QTOF	splash10-000t-0229300000-e04971ffd91f8586b02b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 40V, Positive-QTOF	splash10-00lb-2129500000-c1110517c942830471bc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 10V, Negative-QTOF	splash10-000i-0000090000-2dd5f27bb4b48f77f692	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 20V, Negative-QTOF	splash10-000i-0001190000-c8267995f58f48f021e4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 40V, Negative-QTOF	splash10-014i-0239460000-8ca9ae88c16638dbcff7	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 10V, Negative-QTOF	splash10-000i-0111090000-d0e7266c0c6b3f4a8307	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 20V, Negative-QTOF	splash10-000j-0956240000-71afb100961fc10a23b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 40V, Negative-QTOF	splash10-0udj-1508910000-320bf87c3d21b8d26955	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 10V, Positive-QTOF	splash10-000i-2049650000-b215fe5b83f148c4d2ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 20V, Positive-QTOF	splash10-003r-7123900000-dce47fa2bea9a264c209	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Carotene 40V, Positive-QTOF	splash10-0wn9-6617910000-4d6ce7381cde3060909f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details

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

Gamma-carotene

METLIN ID

Not Available

PubChem Compound

5280791

PDB ID

Not Available

ChEBI ID

27740

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 ]
Khachik F, Spangler CJ, Smith JC Jr, Canfield LM, Steck A, Pfander H: Identification, quantification, and relative concentrations of carotenoids and their metabolites in human milk and serum. Anal Chem. 1997 May 15;69(10):1873-81. [PubMed:9164160 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for gamma-Carotene (HMDB0112262)

MOL for HMDB0112262 (gamma-Carotene)

3D MOL for HMDB0112262 (gamma-Carotene)

3D SDF for HMDB0112262 (gamma-Carotene)

3D-SDF for HMDB0112262 (gamma-Carotene)

PDB for HMDB0112262 (gamma-Carotene)

3D PDB for HMDB0112262 (gamma-Carotene)

SMILES for HMDB0112262 (gamma-Carotene)

INCHI for HMDB0112262 (gamma-Carotene)

Structure for HMDB0112262 (gamma-Carotene)

3D Structure for HMDB0112262 (gamma-Carotene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra