NP-MRD: Showing NP-Card for 3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene (NP0065680)

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Record Information

Version

2.0

Created at

2022-04-28 09:52:52 UTC

Updated at

2022-04-28 09:52:52 UTC

NP-MRD ID

NP0065680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene

Description

3,4-Dehydrorhodopin glucoside 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. Thus, 3,4-dehydrorhodopin glucoside is considered to be an isoprenoid. 3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene is found in Chondromyces apiculatus and Myxococcus sp. MY-18. Based on a literature review very few articles have been published on 3,4-dehydrorhodopin glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211522D          

 52 52  0  0  1  0            999 V2000
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 37 49  1  0  0  0  0
 33 50  1  0  0  0  0
 28 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
   16.4020   -2.5098   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6213   -1.4936   -2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1228   -1.8536   -3.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1731   -0.3657   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7584    0.3093   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0351    1.6513   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6026    1.5469   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7313    2.7551   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0297    0.5781   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6123    0.5653    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9908   -0.2735    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5537   -0.1871    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5336   -1.0610    2.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428   -0.7709    2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1600   -0.8015    3.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -0.5232    3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -0.2660    3.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.0606    3.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.4360    3.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    0.9786    4.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    0.0553    2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.7378    2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.2119    2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    0.7490    2.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.0311    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    0.0843    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6709   -0.0796    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3429    1.6215    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.3743    0.3266   -2.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.6274    1.6979   -2.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9631   -0.5925   -4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0945    1.3787   -5.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7823    1.1010   -5.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9989    3.3489   -5.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3948    0.6675   -4.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0831   -1.4578   -4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3460   -0.2031   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6250    1.8103   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4508    0.6586   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1372   -1.1529    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 42  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  8 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
 10 68  1  0
 11 69  1  0
 13 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 15 74  1  0
 16 75  1  0
 18 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 20 80  1  0
 21 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 29 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 31 93  1  0
 32 94  1  0
 34 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
 42108  1  6
 44109  1  6
 45110  1  0
 45111  1  0
 46112  1  0
 47113  1  6
 48114  1  0
 49115  1  1
 50116  1  0
 51117  1  1
 52118  1  0
M  END


  Mrv1652304282211522D          

 52 52  0  0  1  0            999 V2000
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 37 49  1  0  0  0  0
 33 50  1  0  0  0  0
 28 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-21,23-31,41-45,47-50H,13,22,32-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1

> <INCHI_KEY>
QSAWSYZDZFHUNP-YPULEXTCSA-N

> <FORMULA>
C46H66O6

> <MOLECULAR_WEIGHT>
715.028

> <EXACT_MASS>
714.485939845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.16693729863194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
8.733539313333331

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199939375492917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210175906799098

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836722508265

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
232.3220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.437   3.286   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.897   5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  28.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672  30.800   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  33.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005  34.650   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339  35.420   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.339  36.960   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.673  37.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.673  39.270   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.006  36.960   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.339  32.340   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19   20                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    2                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   51                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   41                                                            
CONECT   49   37                                                            
CONECT   50   33                                                            
CONECT   51   28                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₆O₆

Average Mass

715.0280 Da

Monoisotopic Mass

714.48594 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-21,23-31,41-45,47-50H,13,22,32-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1

InChI Key

QSAWSYZDZFHUNP-YPULEXTCSA-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
Chondromyces apiculatus	Bacteria	KNApSAcK
Myxococcus sp. MY-18	Bacteria	KNApSAcK

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 acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	7.79	ALOGPS
logP	8.73	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	232.32 m³·mol⁻¹	ChemAxon
Polarizability	89.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59699949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163008921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene (NP0065680)

MOL for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

3D MOL for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

3D SDF for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

3D-SDF for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

PDB for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

3D PDB for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

SMILES for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

INCHI for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

Structure for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)

3D Structure for NP0065680 (3,4-Didehydro-1-(beta-D-glucopyranosyloxy)-1,2-dihydro-psi,psi-carotene)