NP-MRD: Showing NP-Card for (27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one (NP0152772)

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Record Information

Version

2.0

Created at

2022-09-02 09:19:12 UTC

Updated at

2022-09-02 09:19:12 UTC

NP-MRD ID

NP0152772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one

Description

1-(O-alpha-d-glucopyranosyl)-3-keto-(1,27r,29r)-triacontanetriol belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Thus, 1-(O-alpha-D-glucopyranosyl)-3-keto-(1,27R,29R)-triacontanetriol is considered to be a fatty acyl glycoside. Based on a literature review very few articles have been published on 1-(o-alpha-d-glucopyranosyl)-3-keto-(1,27r,29r)-triacontanetriol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309022211192D          

 45 45  0  0  1  0            999 V2000
    9.2881  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026  -19.8000    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
   11.4315  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1512  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -18.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5801  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.5801  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512  -20.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1512  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7223  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
   17.2439   -0.0924    2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8568    0.2265    1.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0434    0.9138    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1603   -1.0753    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733   -1.0407    1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9210   -0.2826    1.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7713   -0.7060   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4451   -0.6748   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    0.3184   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672    0.2355   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091    1.2607   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008    1.2720   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -0.0606   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.0594   -2.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.9569   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.9191   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -0.3646   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -0.7965   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.2368   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.5329   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -0.6519   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.2797   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.3300    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.2145   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    1.1442    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    1.7463   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    0.8189   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8545   -0.0576    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6474    0.6944    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3737   -0.1995    2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8445   -0.6470    3.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7966   -0.5780    1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7600    0.3851    2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0645    0.0157    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4263   -0.0174    0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7303   -1.2722    0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0272   -1.6676    0.5210 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.4844   -1.9072   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8158   -2.3170   -0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9889   -0.8354    1.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -15.8097    1.3019    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0197    2.2664    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1346   -1.6123    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2178    0.3172   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5596   -0.5944   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9872   -1.6980   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8558    1.3372   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    0.2262    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    0.5051   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044   -0.7894   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    1.1264    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760    2.2563   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5045   -1.1002   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.1641   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5050   -1.1874   -3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2922   -0.9227   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -1.7430   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2531   -0.1592    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.9262   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2336    2.4068    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  8  9  1  0
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 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 24 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 29100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 35105  1  6
 37106  1  1
 38107  1  0
 38108  1  0
 39109  1  0
 40110  1  6
 41111  1  0
 42112  1  1
 43113  1  0
 44114  1  6
 45115  1  0
M  END

  Mrv1652309022211192D          

 45 45  0  0  1  0            999 V2000
    9.2881  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026  -19.8000    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
   11.4315  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1512  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -18.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5801  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.5801  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512  -20.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1512  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7223  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0152772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H70O9/c1-29(38)27-31(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-30(39)25-26-44-36-35(43)34(42)33(41)32(28-37)45-36/h29,31-38,40-43H,2-28H2,1H3/t29-,31+,32-,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
BXSJJRMGKHORST-NLQNCNHRSA-N

> <FORMULA>
C36H70O9

> <MOLECULAR_WEIGHT>
646.947

> <EXACT_MASS>
646.501983834

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.92085987640452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(27S,29R)-27,29-dihydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
6.6457765349999995

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194571746317205

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210317328201185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5449123530610045

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
178.03400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(27S,29R)-27,29-dihydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      17.338 -34.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672 -35.420   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.672 -36.960   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.005 -34.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339 -35.420   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.339 -36.960   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.673 -34.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -35.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -34.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674 -35.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007 -34.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675 -34.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009 -34.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343 -35.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.677 -34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344 -34.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.678 -35.420   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.011 -34.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.345 -35.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.679 -34.650   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.012 -35.420   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.346 -34.650   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.680 -35.420   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.013 -34.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.347 -35.420   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      53.347 -36.960   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      54.681 -34.650   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.015 -35.420   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      57.348 -34.650   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      58.682 -35.420   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      60.016 -34.650   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      61.349 -35.420   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      62.683 -34.650   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      62.683 -33.110   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      61.349 -36.960   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      62.683 -37.730   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      60.016 -37.730   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      60.016 -39.270   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      58.682 -36.960   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      57.348 -37.730   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

View in JSmol

Synonyms

Value	Source
1-(O-a-D-Glucopyranosyl)-3-keto-(1,27R,29R)-triacontanetriol	Generator
1-(O-Α-D-glucopyranosyl)-3-keto-(1,27R,29R)-triacontanetriol	Generator

Chemical Formula

C₃₆H₇₀O₉

Average Mass

646.9470 Da

Monoisotopic Mass

646.50198 Da

IUPAC Name

(27S,29R)-27,29-dihydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one

Traditional Name

(27S,29R)-27,29-dihydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one

CAS Registry Number

Not Available

SMILES

C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H70O9/c1-29(38)27-31(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-30(39)25-26-44-36-35(43)34(42)33(41)32(28-37)45-36/h29,31-38,40-43H,2-28H2,1H3/t29-,31+,32-,33-,34+,35-,36+/m1/s1

InChI Key

BXSJJRMGKHORST-NLQNCNHRSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Monosaccharide
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
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	6.3	ALOGPS
logP	6.65	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	178.03 m³·mol⁻¹	ChemAxon
Polarizability	80.92 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

113371216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102318043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one (NP0152772)

MOL for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

3D MOL for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

3D SDF for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

3D-SDF for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

PDB for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

3D PDB for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

SMILES for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

INCHI for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

Structure for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)

3D Structure for NP0152772 ((27s,29r)-27,29-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontan-3-one)