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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:33 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039023

Secondary Accession Numbers

HMDB39023

Metabolite Identification

Common Name

beta-Carotenone

Description

beta-Carotenone, also known as β-carotenone, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on beta-Carotenone.

Structure

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

  Mrv0541 05061310472D          

 44 43  0  0  0  0            999 V2000
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33  3  1  0  0  0  0
 33 21  2  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  2  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
 41 35  2  0  0  0  0
 42 36  2  0  0  0  0
 43 37  2  0  0  0  0
 44 38  2  0  0  0  0
M  END

HMDB0039023
     RDKit          3D
beta-Carotenone
100 99  0  0  0  0  0  0  0  0999 V2000
   12.8764    3.5960    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    2.2222    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7753    1.6145    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5214    1.3150    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4512    0.4613   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3352   -0.4829   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1287   -1.5669    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280   -2.2813    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -1.1372    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717   -2.5870   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -3.7481   -0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -3.2501   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.8713   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -1.6065   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -0.4295   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.4766   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.1766   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.0067   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    1.2484   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    2.4869   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.2205   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -0.1223   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.4543   -2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.4544   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.0924   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.5972   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.5858   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -0.1821    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    0.4620    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    0.1307    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -1.6467    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270   -0.2439    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819   -0.2960    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7893   -0.7360    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0884   -0.9412    4.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635   -0.8989    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1505   -1.2297    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4386   -2.0586    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8275    0.4527    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7412    0.5825    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5336    1.9050   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6606    3.1195    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4228    4.4310   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9412    3.1450    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550    4.2407    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    4.0278    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670    3.7466   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342    1.8382    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795    0.6144    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587   -0.0431   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4192    1.1795   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369   -0.8257   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    0.1970   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2862   -3.0716    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761   -2.7049   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2030   -1.5670    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559   -1.8573    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3960   -0.0995    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831   -1.3352    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -4.4091   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519   -3.6649   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.4371   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -0.6863    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.1077    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -2.2365   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    0.6588   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.8759   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    2.3462   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.8422   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    3.2927   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    2.1011   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.9177   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.5028   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.4899   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.8905   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -2.0000   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -2.0449   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    1.6317   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -1.1984   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    1.6251    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -1.7252    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.3864   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518   -2.0112    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7116   -0.5734    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7392   -0.0207    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7943   -1.5972    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6086   -0.3403    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0551   -2.0021    3.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -2.6607    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2748   -2.8603    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4380   -1.8000    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8813    0.9165    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2547    1.1698    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5046   -0.1971   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7964    0.4167    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2776    1.9109   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5405    1.8961   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5365    5.2301    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3789    4.5092   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1629    4.5690   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
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 21 22  1  0
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 23 24  1  0
 24 25  2  0
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 41 42  1  0
 42 43  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
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  8 54  1  0
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  8 56  1  0
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 22 72  1  0
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 26 75  1  0
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 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
M  END

  Mrv0541 05061310472D          

 44 43  0  0  0  0            999 V2000
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33  3  1  0  0  0  0
 33 21  2  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  2  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
 41 35  2  0  0  0  0
 42 36  2  0  0  0  0
 43 37  2  0  0  0  0
 44 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039023

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(/C)\C=C\C=C(/C)\C=C/C(=O)C(C)(C)CCCC(C)=O

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

> <INCHI_KEY>
UQKVQNUNGXYNOJ-KQXPAGOKSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
75.18932379811417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,10E,12E,14Z,16Z,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
10.094759547333334

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.944071505164267

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.3420115138363

> <JCHEM_PKA_STRONGEST_BASIC>
-4.584033575351517

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
196.8298

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z,10E,12E,14Z,16Z,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039023
     RDKit          3D
beta-Carotenone
100 99  0  0  0  0  0  0  0  0999 V2000
   12.8764    3.5960    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    2.2222    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7753    1.6145    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5214    1.3150    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4512    0.4613   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3352   -0.4829   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1287   -1.5669    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280   -2.2813    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -1.1372    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717   -2.5870   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -3.7481   -0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -3.2501   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.8713   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -1.6065   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -0.4295   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.4766   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.1766   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.0067   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    1.2484   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    2.4869   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.2205   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -0.1223   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.4543   -2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.4544   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.0924   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.5972   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.5858   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -0.1821    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    0.4620    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    0.1307    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -1.6467    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270   -0.2439    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819   -0.2960    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7893   -0.7360    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0884   -0.9412    4.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635   -0.8989    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1505   -1.2297    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4228    4.4310   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9412    3.1450    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550    4.2407    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    4.0278    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670    3.7466   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342    1.8382    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795    0.6144    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587   -0.0431   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4192    1.1795   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369   -0.8257   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    0.1970   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2862   -3.0716    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761   -2.7049   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2030   -1.5670    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559   -1.8573    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3960   -0.0995    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831   -1.3352    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -4.4091   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519   -3.6649   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.4371   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -0.6863    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.1077    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -2.2365   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    0.6588   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.8759   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    2.3462   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.8422   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    3.2927   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    2.1011   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.9177   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.5028   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.4899   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.8905   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6272   -1.1984   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1629    4.5690   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 60  1  0
 13 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.870  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.330   8.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.330   5.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.400   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.640   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.870   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.020   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.870   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.090   4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.710   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.640  10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.790   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.330   6.668   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      26.180  10.669   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.540  -8.002   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.020   5.335   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13   19   21                                                       
CONECT   14   20   22                                                       
CONECT   15   23   29                                                       
CONECT   16   24   30                                                       
CONECT   17   11   31                                                       
CONECT   18   12   32                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   13   33                                                       
CONECT   22   14   34                                                       
CONECT   23   15   35                                                       
CONECT   24   16   36                                                       
CONECT   25   27   33                                                       
CONECT   26   28   34                                                       
CONECT   27   25   37                                                       
CONECT   28   26   38                                                       
CONECT   29   15   39                                                       
CONECT   30   16   40                                                       
CONECT   31    1   17   19                                                  
CONECT   32    2   18   20                                                  
CONECT   33    3   21   25                                                  
CONECT   34    4   22   26                                                  
CONECT   35    5   23   41                                                  
CONECT   36    6   24   42                                                  
CONECT   37   27   39   43                                                  
CONECT   38   28   40   44                                                  
CONECT   39    7    8   29   37                                             
CONECT   40    9   10   30   38                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0039023
HETATM    1  C1  UNL     1      12.876   3.596   0.175  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.617   2.222   0.420  1.00  0.00           C  
HETATM    3  O1  UNL     1      13.775   1.614   0.793  1.00  0.00           O  
HETATM    4  C3  UNL     1      11.521   1.315   0.401  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.451   0.461  -0.822  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.335  -0.483  -1.006  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.129  -1.567   0.005  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.528  -2.281   0.168  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.782  -1.137   1.389  1.00  0.00           C  
HETATM   10  C9  UNL     1       9.272  -2.587  -0.560  1.00  0.00           C  
HETATM   11  O2  UNL     1      10.193  -3.748  -0.521  1.00  0.00           O  
HETATM   12  C10 UNL     1       8.212  -3.250  -1.114  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.051  -2.871  -1.432  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.450  -1.606  -1.293  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.836  -0.430  -0.523  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.202  -1.477  -1.853  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.636  -0.177  -1.669  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.332   0.007  -2.099  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.696   1.248  -1.907  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.460   2.487  -1.758  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.346   1.220  -1.961  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.788  -0.122  -2.224  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.434  -0.454  -2.000  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.430   0.454  -1.449  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.569  -0.092  -1.042  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.667  -1.597  -1.199  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.626   0.586  -0.318  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.646  -0.182   0.096  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.698   0.462   0.858  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.749   0.131   1.378  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.497  -1.647   0.789  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.927  -0.244   1.948  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.382  -0.296   3.168  1.00  0.00           C  
HETATM   34  C32 UNL     1      -9.789  -0.736   3.368  1.00  0.00           C  
HETATM   35  O3  UNL     1     -10.088  -0.941   4.582  1.00  0.00           O  
HETATM   36  C33 UNL     1     -10.763  -0.899   2.284  1.00  0.00           C  
HETATM   37  C34 UNL     1     -12.150  -1.230   2.857  1.00  0.00           C  
HETATM   38  C35 UNL     1     -10.439  -2.059   1.395  1.00  0.00           C  
HETATM   39  C36 UNL     1     -10.827   0.453   1.611  1.00  0.00           C  
HETATM   40  C37 UNL     1     -11.741   0.583   0.448  1.00  0.00           C  
HETATM   41  C38 UNL     1     -11.534   1.905  -0.247  1.00  0.00           C  
HETATM   42  C39 UNL     1     -11.661   3.120   0.529  1.00  0.00           C  
HETATM   43  C40 UNL     1     -11.423   4.431  -0.182  1.00  0.00           C  
HETATM   44  O4  UNL     1     -11.941   3.145   1.686  1.00  0.00           O  
HETATM   45  H1  UNL     1      11.955   4.241   0.210  1.00  0.00           H  
HETATM   46  H2  UNL     1      13.636   4.028   0.857  1.00  0.00           H  
HETATM   47  H3  UNL     1      13.267   3.747  -0.884  1.00  0.00           H  
HETATM   48  H4  UNL     1      10.534   1.838   0.500  1.00  0.00           H  
HETATM   49  H5  UNL     1      11.579   0.614   1.293  1.00  0.00           H  
HETATM   50  H6  UNL     1      12.459  -0.043  -0.995  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.419   1.179  -1.701  1.00  0.00           H  
HETATM   52  H8  UNL     1      10.237  -0.826  -2.039  1.00  0.00           H  
HETATM   53  H9  UNL     1       9.401   0.197  -0.873  1.00  0.00           H  
HETATM   54  H10 UNL     1      11.286  -3.072   0.896  1.00  0.00           H  
HETATM   55  H11 UNL     1      11.776  -2.705  -0.794  1.00  0.00           H  
HETATM   56  H12 UNL     1      12.203  -1.567   0.632  1.00  0.00           H  
HETATM   57  H13 UNL     1       8.956  -1.857   1.743  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.396  -0.099   1.504  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.583  -1.335   2.114  1.00  0.00           H  
HETATM   60  H16 UNL     1       8.324  -4.409  -1.309  1.00  0.00           H  
HETATM   61  H17 UNL     1       6.352  -3.665  -1.879  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.051   0.437  -1.136  1.00  0.00           H  
HETATM   63  H19 UNL     1       7.567  -0.686   0.227  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.914  -0.108   0.104  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.779  -2.237  -2.376  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.065   0.659  -1.276  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.011  -0.876  -2.646  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.434   2.346  -1.232  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.676   2.842  -2.811  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.945   3.293  -1.201  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.822   2.101  -1.828  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.427  -0.918  -2.653  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.695  -1.503  -2.297  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.292   1.490  -1.352  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.892  -1.891  -2.199  1.00  0.00           H  
HETATM   76  H32 UNL     1      -1.615  -2.000  -0.918  1.00  0.00           H  
HETATM   77  H33 UNL     1      -3.257  -2.045  -0.371  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.639   1.632  -0.137  1.00  0.00           H  
HETATM   79  H35 UNL     1      -4.627  -1.198  -0.114  1.00  0.00           H  
HETATM   80  H36 UNL     1      -5.574   1.625   1.034  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.633  -1.725   1.460  1.00  0.00           H  
HETATM   82  H38 UNL     1      -6.468  -1.386  -0.208  1.00  0.00           H  
HETATM   83  H39 UNL     1      -7.352  -2.011   1.306  1.00  0.00           H  
HETATM   84  H40 UNL     1      -8.712  -0.573   1.182  1.00  0.00           H  
HETATM   85  H41 UNL     1      -7.739  -0.021   3.959  1.00  0.00           H  
HETATM   86  H42 UNL     1     -12.794  -1.597   2.002  1.00  0.00           H  
HETATM   87  H43 UNL     1     -12.609  -0.340   3.290  1.00  0.00           H  
HETATM   88  H44 UNL     1     -12.055  -2.002   3.625  1.00  0.00           H  
HETATM   89  H45 UNL     1      -9.565  -2.661   1.736  1.00  0.00           H  
HETATM   90  H46 UNL     1     -11.275  -2.860   1.442  1.00  0.00           H  
HETATM   91  H47 UNL     1     -10.438  -1.800   0.329  1.00  0.00           H  
HETATM   92  H48 UNL     1      -9.881   0.917   1.447  1.00  0.00           H  
HETATM   93  H49 UNL     1     -11.255   1.170   2.469  1.00  0.00           H  
HETATM   94  H50 UNL     1     -11.505  -0.197  -0.320  1.00  0.00           H  
HETATM   95  H51 UNL     1     -12.796   0.417   0.724  1.00  0.00           H  
HETATM   96  H52 UNL     1     -12.278   1.911  -1.098  1.00  0.00           H  
HETATM   97  H53 UNL     1     -10.540   1.896  -0.798  1.00  0.00           H  
HETATM   98  H54 UNL     1     -11.537   5.230   0.579  1.00  0.00           H  
HETATM   99  H55 UNL     1     -10.379   4.509  -0.562  1.00  0.00           H  
HETATM  100  H56 UNL     1     -12.163   4.569  -1.006  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3    4
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8    9   10
CONECT    8   54   55   56
CONECT    9   57   58   59
CONECT   10   11   11   12
CONECT   12   13   13   60
CONECT   13   14   61
CONECT   14   15   16   16
CONECT   15   62   63   64
CONECT   16   17   65
CONECT   17   18   18   66
CONECT   18   19   67
CONECT   19   20   21   21
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   35   36
CONECT   36   37   38   39
CONECT   37   86   87   88
CONECT   38   89   90   91
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   42   96   97
CONECT   42   43   44   44
CONECT   43   98   99  100
END

HMDB0039023
     RDKit          3D
beta-Carotenone
100 99  0  0  0  0  0  0  0  0999 V2000
   12.8764    3.5960    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    2.2222    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7753    1.6145    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5214    1.3150    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4512    0.4613   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3352   -0.4829   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1287   -1.5669    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280   -2.2813    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -1.1372    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717   -2.5870   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -3.7481   -0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -3.2501   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.8713   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -1.6065   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -0.4295   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.4766   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.1766   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.0067   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    1.2484   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    2.4869   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.2205   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -0.1223   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.4543   -2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.4544   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.0924   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.5972   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.5858   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -0.1821    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    0.4620    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    0.1307    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -1.6467    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270   -0.2439    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819   -0.2960    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7893   -0.7360    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0884   -0.9412    4.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635   -0.8989    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1505   -1.2297    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4386   -2.0586    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8275    0.4527    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7412    0.5825    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5336    1.9050   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6606    3.1195    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4228    4.4310   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9412    3.1450    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550    4.2407    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    4.0278    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670    3.7466   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342    1.8382    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795    0.6144    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587   -0.0431   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4192    1.1795   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369   -0.8257   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    0.1970   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2862   -3.0716    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761   -2.7049   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2030   -1.5670    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559   -1.8573    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3960   -0.0995    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831   -1.3352    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -4.4091   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519   -3.6649   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.4371   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -0.6863    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.1077    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -2.2365   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    0.6588   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.8759   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    2.3462   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.8422   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    3.2927   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    2.1011   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.9177   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.5028   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.4899   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.8905   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -2.0000   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -2.0449   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    1.6317   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -1.1984   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    1.6251    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -1.7252    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.3864   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518   -2.0112    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7116   -0.5734    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7392   -0.0207    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7943   -1.5972    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6086   -0.3403    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0551   -2.0021    3.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -2.6607    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2748   -2.8603    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4380   -1.8000    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8813    0.9165    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2547    1.1698    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5046   -0.1971   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7964    0.4167    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2776    1.9109   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5405    1.8961   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5365    5.2301    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3789    4.5092   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1629    4.5690   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 43100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Carotenone	Generator
Β-carotenone	Generator
5,6:5',6'-diseco-b,b-Carotene-5,5',6,6'-tetrone	HMDB

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.8702

Monoisotopic Molecular Weight

600.41786028

IUPAC Name

(8Z,10E,12E,14Z,16Z,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone

Traditional Name

(8Z,10E,12E,14Z,16Z,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone

CAS Registry Number

20126-74-3

SMILES

CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(/C)\C=C\C=C(/C)\C=C/C(=O)C(C)(C)CCCC(C)=O

InChI Identifier

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

InChI Key

UQKVQNUNGXYNOJ-KQXPAGOKSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039023)

Source

Endogenous

Endogenous (HMDB: HMDB0039023)

Plant

Plant (HMDB: HMDB0039023)

Animal

Animal (HMDB: HMDB0039023)

Exogenous

Food

Food (HMDB: HMDB0039023)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039023)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039023)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039023)

Lipid metabolism pathway (HMDB: HMDB0039023)

Cellular process

Cell signaling (HMDB: HMDB0039023)

Biochemical process

Lipid transport (HMDB: HMDB0039023)

Role

Biological role

Energy source (HMDB: HMDB0039023)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039023)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 175 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.0e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00027 g/L	ALOGPS
logP	7.56	ALOGPS
logP	10.09	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.34	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	196.83 m³·mol⁻¹	ChemAxon
Polarizability	75.19 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
DeepCCS	[M+H]+	259.32	30932474
DeepCCS	[M-H]-	257.495	30932474
DeepCCS	[M-2H]-	290.738	30932474
DeepCCS	[M+Na]+	264.926	30932474
AllCCS	[M+H]+	261.3	32859911
AllCCS	[M+H-H2O]+	259.8	32859911
AllCCS	[M+NH4]+	262.7	32859911
AllCCS	[M+Na]+	263.1	32859911
AllCCS	[M-H]-	239.6	32859911
AllCCS	[M+Na-2H]-	245.2	32859911
AllCCS	[M+HCOO]-	251.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Carotenone	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(/C)\C=C\C=C(/C)\C=C/C(=O)C(C)(C)CCCC(C)=O	5998.0	Standard polar	33892256
beta-Carotenone	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(/C)\C=C\C=C(/C)\C=C/C(=O)C(C)(C)CCCC(C)=O	4690.4	Standard non polar	33892256
beta-Carotenone	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(/C)\C=C\C=C(/C)\C=C/C(=O)C(C)(C)CCCC(C)=O	4423.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Carotenone,1TMS,isomer #1	CC(=O)CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C	4785.1	Semi standard non polar	33892256
beta-Carotenone,1TMS,isomer #1	CC(=O)CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C	4396.5	Standard non polar	33892256
beta-Carotenone,1TMS,isomer #2	CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C	4785.1	Semi standard non polar	33892256
beta-Carotenone,1TMS,isomer #2	CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C	4396.5	Standard non polar	33892256
beta-Carotenone,1TMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C	4755.0	Semi standard non polar	33892256
beta-Carotenone,1TMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C	4315.2	Standard non polar	33892256
beta-Carotenone,1TMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C	4755.0	Semi standard non polar	33892256
beta-Carotenone,1TMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C	4315.2	Standard non polar	33892256
beta-Carotenone,2TMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C	4881.2	Semi standard non polar	33892256
beta-Carotenone,2TMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C	4443.0	Standard non polar	33892256
beta-Carotenone,2TMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C	4827.6	Semi standard non polar	33892256
beta-Carotenone,2TMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C	4362.7	Standard non polar	33892256
beta-Carotenone,2TMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C	4827.6	Semi standard non polar	33892256
beta-Carotenone,2TMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C	4362.7	Standard non polar	33892256
beta-Carotenone,2TMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(=C)O[Si](C)(C)C)O[Si](C)(C)C	4781.2	Semi standard non polar	33892256
beta-Carotenone,2TMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(=C)O[Si](C)(C)C)O[Si](C)(C)C	4304.0	Standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #1	CC(=O)CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C	5010.5	Semi standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #1	CC(=O)CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C	4589.8	Standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #2	CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C	5010.5	Semi standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #2	CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C	4589.8	Standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C(C)(C)C	4962.4	Semi standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C(C)(C)C	4501.7	Standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C(C)(C)C	4962.4	Semi standard non polar	33892256
beta-Carotenone,1TBDMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(C)=O)O[Si](C)(C)C(C)(C)C	4501.7	Standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5364.1	Semi standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4810.6	Standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5297.1	Semi standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4719.8	Standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5297.1	Semi standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4719.8	Standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5227.8	Semi standard non polar	33892256
beta-Carotenone,2TBDMS,isomer #4	C=C(CCCC(C)(C)C(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)CCCC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4641.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Carotenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9302380000-da9a6e1f13b7aff3f740	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 - beta-Carotenone 10V, Positive-QTOF	splash10-0ue9-0122396000-994034228f4f5f5746d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 20V, Positive-QTOF	splash10-02cr-1365981000-e5fd45547c7c78fa04c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 40V, Positive-QTOF	splash10-00or-3353920000-2aa41e94bcc035a99933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 10V, Negative-QTOF	splash10-0002-0100090000-31cc4cdbdd1cf0d6f44e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 20V, Negative-QTOF	splash10-0002-2200290000-9b4a9d2188b5e442f963	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 40V, Negative-QTOF	splash10-0aw9-9301550000-69141b88ed250537d3c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 10V, Positive-QTOF	splash10-0fsi-0100291000-ce1f385757ef2916fbf6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 20V, Positive-QTOF	splash10-000j-6311930000-771eb3516c66154f8d27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 40V, Positive-QTOF	splash10-000j-9705800000-024c7be2d3be50cb1f84	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 10V, Negative-QTOF	splash10-0002-0000090000-640074852f71744bbccc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 20V, Negative-QTOF	splash10-0a4j-5911180000-d1d41da3d4f30e0801a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotenone 40V, Negative-QTOF	splash10-0a4j-9401450000-8a705f6289164a2ce3fd	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018518

KNApSAcK ID

C00023173

Chemspider ID

30777314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752519

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873611

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for beta-Carotenone (HMDB0039023)

MOL for HMDB0039023 (beta-Carotenone)

3D MOL for HMDB0039023 (beta-Carotenone)

3D SDF for HMDB0039023 (beta-Carotenone)

3D-SDF for HMDB0039023 (beta-Carotenone)

PDB for HMDB0039023 (beta-Carotenone)

3D PDB for HMDB0039023 (beta-Carotenone)

SMILES for HMDB0039023 (beta-Carotenone)

INCHI for HMDB0039023 (beta-Carotenone)

Structure for HMDB0039023 (beta-Carotenone)

3D Structure for HMDB0039023 (beta-Carotenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra