NP-MRD: Showing NP-Card for cis-5,6-Dihydro-5,6-dihydroxy-carotene (NP0087007)

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Record Information

Version

2.0

Created at

2022-05-11 16:37:11 UTC

Updated at

2022-05-11 16:37:11 UTC

NP-MRD ID

NP0087007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cis-5,6-Dihydro-5,6-dihydroxy-carotene

Description

Cis-5,6-Dihydro-5,6-dihydroxy-carotene belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone. Cis-5,6-Dihydro-5,6-dihydroxy-carotene is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920592D          

 57 56  0  0  0  0            999 V2000
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    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
   -0.8250   -4.2868    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    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    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    1.4289    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
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    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
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    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
    6.1875    3.5724    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
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    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
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    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
    7.0125    3.5724    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
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    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
   -0.4125   -0.7145    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  2  0  0  0  0
 25 15  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 19  2  0  0  0  0
 34  5  1  4  0  0  0
 34 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35  6  1  0  0  0  0
 35 21  2  0  0  0  0
 35 24  1  0  0  0  0
 36  7  1  4  0  0  0
 36 22  1  0  0  0  0
 36 25  2  0  0  0  0
 37  8  1  4  0  0  0
 37 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38  9  1  0  0  0  0
 38 28  2  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 10  1  0  0  0  0
 40 31  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 11  1  0  0  0  0
 12 44  1  4  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
 47 16  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 23 50  1  4  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
 53 26  1  0  0  0  0
 27 54  1  4  0  0  0
 55 28  1  0  0  0  0
 56 29  1  0  0  0  0
 57 30  1  0  0  0  0
M  END

     RDKit          3D

100 99  0  0  0  0  0  0  0  0999 V2000
   12.7283   -1.2459   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781   -0.5114   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2380    0.4778   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3973    1.3950    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8099    1.6642   -2.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818    0.6470   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    0.1867   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -0.1840   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.0381   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.6273   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -0.0718    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.7445    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    0.4856    2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    1.4361    4.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    2.1683    4.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.1486    5.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.5582    4.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.1541    3.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -0.5690    3.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.5311    2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.4103    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -1.2048    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0819    0.9026   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3184    2.6107   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5930   -1.7239   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9680   -0.4582   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652   -1.9449   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7858   -0.3169    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1321   -1.8589    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902   -1.6361    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3472    0.7593   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949    2.4807   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    1.2772    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687    0.2184    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1269    0.9111    5.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.2109    5.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6698    1.8193   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0799    3.1326    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0871    3.2151   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    2.4841    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  1
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 40 42  1  0
 31 30  2  0
 30 28  1  0
 28 29  1  0
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 27 26  1  0
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 25 23  1  0
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  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 31 83  1  0
 32 84  1  1
 33 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 30 82  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 27 78  1  0
 26 77  1  0
 25 76  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 22 72  1  0
 21 71  1  0
 20 70  1  0
 19 69  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 16 65  1  0
 15 64  1  0
 14 63  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 11 59  1  0
 10 58  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
M  END


  Mrv1652305221920592D          

 57 56  0  0  0  0            999 V2000
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    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
   -0.8250   -4.2868    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    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    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    1.4289    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
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    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
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    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
    6.1875    3.5724    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
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    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
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    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
    7.0125    3.5724    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
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    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
   -0.4125   -0.7145    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  2  0  0  0  0
 25 15  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 19  2  0  0  0  0
 34  5  1  4  0  0  0
 34 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35  6  1  0  0  0  0
 35 21  2  0  0  0  0
 35 24  1  0  0  0  0
 36  7  1  4  0  0  0
 36 22  1  0  0  0  0
 36 25  2  0  0  0  0
 37  8  1  4  0  0  0
 37 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38  9  1  0  0  0  0
 38 28  2  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 10  1  0  0  0  0
 40 31  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 11  1  0  0  0  0
 12 44  1  4  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
 47 16  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 23 50  1  4  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
 53 26  1  0  0  0  0
 27 54  1  4  0  0  0
 55 28  1  0  0  0  0
 56 29  1  0  0  0  0
 57 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(O)C(C)(O)CCC=C(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])C([H])=C([H])C([H])=C(C)C([H])=C([H])C([H])=C(C)C([H])=C([H])C([H])=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11?,23-14?,24-16+,27-15?,30-29+,34-20?,35-21+,36-25?,37-26?,38-28+

> <INCHI_KEY>
BMVRDJXDSMPZGO-PQVOEBNMSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.8873

> <EXACT_MASS>
570.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.31185036348913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E,12E,14E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
10.025254198666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.954433501881738

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.467540133550418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403162614522314

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
199.92260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E,12E,14E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.860   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   2.667   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      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770  -1.334   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      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -3.437   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      11.550   4.001   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.470   6.668   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      16.170   6.668   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      20.790   9.336   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.850   4.001   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.780   8.002   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.240   2.667   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      13.090   9.336   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      20.020  13.337   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      15.400  10.669   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      17.710  12.003   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   40                                                            
CONECT   11   12   20   43                                                  
CONECT   12   11   21   44                                                  
CONECT   13   18   22                                                       
CONECT   14   23   26   45                                                  
CONECT   15   25   27   46                                                  
CONECT   16   24   28   47                                                  
CONECT   17   19   31                                                       
CONECT   18   13   32                                                       
CONECT   19   17   33                                                       
CONECT   20   11   34   48                                                  
CONECT   21   12   35   49                                                  
CONECT   22   13   36                                                       
CONECT   23   14   34   50                                                  
CONECT   24   16   35   51                                                  
CONECT   25   15   36   52                                                  
CONECT   26   14   37   53                                                  
CONECT   27   15   37   54                                                  
CONECT   28   16   38   55                                                  
CONECT   29   30   38   56                                                  
CONECT   30   29   39   57                                                  
CONECT   31   17   40                                                       
CONECT   32    1    2   18                                                  
CONECT   33    3    4   19                                                  
CONECT   34    5   20   23                                                  
CONECT   35    6   21   24                                                  
CONECT   36    7   22   25                                                  
CONECT   37    8   26   27                                                  
CONECT   38    9   28   29                                                  
CONECT   39   30   40   41                                                  
CONECT   40   10   31   39   42                                             
CONECT   41   39                                                            
CONECT   42   40                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₂

Average Mass

570.8873 Da

Monoisotopic Mass

570.44368 Da

IUPAC Name

(8E,10E,12E,14E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

Traditional Name

(8E,10E,12E,14E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

CAS Registry Number

Not Available

SMILES

[H]\C(C(O)C(C)(O)CCC=C(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])C([H])=C([H])C([H])=C(C)C([H])=C([H])C([H])=C(C)C([H])=C([H])C([H])=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11?,23-14?,24-16+,27-15?,30-29+,34-20?,35-21+,36-25?,37-26?,38-28+

InChI Key

BMVRDJXDSMPZGO-PQVOEBNMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	8.16	ALOGPS
logP	10.03	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.47	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	199.92 m³·mol⁻¹	ChemAxon
Polarizability	75.31 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023059

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for cis-5,6-Dihydro-5,6-dihydroxy-carotene (NP0087007)

MOL for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D MOL for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D SDF for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D-SDF for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

PDB for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D PDB for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

SMILES for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

INCHI for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

Structure for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D Structure for NP0087007 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)