NP-MRD: Showing NP-Card for (+)-Linckiacerebroside A (NP0072209)

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Record Information

Version

2.0

Created at

2022-04-28 17:34:43 UTC

Updated at

2022-04-28 17:34:43 UTC

NP-MRD ID

NP0072209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Linckiacerebroside A

Description

Linckiacerebroside A 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. (+)-Linckiacerebroside A is found in Linckia laevigata. (+)-Linckiacerebroside A was first documented in 2005 (PMID: 16204980). Based on a literature review very few articles have been published on Linckiacerebroside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219342D          

 51 51  0  0  1  0            999 V2000
   22.1486    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 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
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 30 45  1  1  0  0  0
 29 46  1  6  0  0  0
  4 47  1  1  0  0  0
 47 48  1  0  0  0  0
  3 49  1  6  0  0  0
  2 50  1  1  0  0  0
  1 51  1  6  0  0  0
M  END

     RDKit          3D

130130  0  0  0  0  0  0  0  0999 V2000
  -12.4984    0.8431    3.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5053    0.6214    2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1651    0.2110    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963   -1.0730    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3379   -1.5302    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4249   -1.7350    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1688   -2.2221   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -1.2501   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7992   -1.8013   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.1767   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    0.2619   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719    1.1919   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    2.6255   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    3.2440   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    3.2693    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0475    3.8565    1.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    2.1571    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.7133    1.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    1.5091   -0.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.3850   -0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7756   -0.8115   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -2.0376   -0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -2.8651   -1.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2908   -3.7721   -1.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -4.9421   -1.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8284   -4.8675   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -6.1353    0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -5.8318   -0.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6336   -4.9944   -0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5905    1.8545    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396    2.5837    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9829    2.2234    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2943    0.7700    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7890    0.5997    1.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0675   -0.8830    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5165    0.5870    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9929    3.8175   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    1.4123   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    2.3519   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.4263   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    3.6679   -3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    4.0672   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0934    3.6411   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    3.8843   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    1.6383   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.2821   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136    1.8063   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    0.4133   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550    3.2862   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820    1.7696   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    2.2439    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    0.7594    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    2.3451    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    3.6726    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438    2.5618    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972    2.8053    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0568    0.4156    3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    0.1735    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3866    1.1720    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334    0.3976    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3199    2.1176    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.8779   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4801   -1.4047    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1494   -1.0242    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -1.2476    2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 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
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 32 23  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  6
 16 82  1  0
 19 83  1  0
 20 84  1  1
 21 85  1  0
 21 86  1  0
 23 87  1  6
 25 88  1  6
 26 89  1  0
 26 90  1  0
 27 91  1  0
 28 92  1  1
 29 93  1  0
 30 94  1  6
 31 95  1  0
 32 96  1  1
 33 97  1  0
 34 98  1  6
 35 99  1  0
 36100  1  1
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 46118  1  0
 46119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 49124  1  1
 50125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 51129  1  0
 51130  1  0
M  END


  Mrv1652304282219342D          

 51 51  0  0  1  0            999 V2000
   22.1486    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 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
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 30 45  1  1  0  0  0
 29 46  1  6  0  0  0
  4 47  1  1  0  0  0
 47 48  1  0  0  0  0
  3 49  1  6  0  0  0
  2 50  1  1  0  0  0
  1 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H79NO10/c1-4-5-6-7-8-9-10-11-14-18-21-24-27-33(44)39(49)41-31(29-50-40-38(48)37(47)36(46)34(28-42)51-40)35(45)32(43)26-23-20-17-15-12-13-16-19-22-25-30(2)3/h30-38,40,42-48H,4-29H2,1-3H3,(H,41,49)/t31-,32+,33+,34+,35-,36+,37-,38+,40+/m0/s1

> <INCHI_KEY>
FQYGQINELNMLPB-LDIHZWHXSA-N

> <FORMULA>
C40H79NO10

> <MOLECULAR_WEIGHT>
734.069

> <EXACT_MASS>
733.570397748

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.30634578647584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadecan-2-yl]-2-hydroxyhexadecanamide

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
7.197014598333332

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.614174299024175

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.045026491109326

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177580157

> <JCHEM_POLAR_SURFACE_AREA>
189.17

> <JCHEM_REFRACTIVITY>
200.02770000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadecan-2-yl]-2-hydroxyhexadecanamide

> <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      41.344  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.344  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.010  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.677  11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      38.677  13.090   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      40.010  15.400   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      38.677  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      37.343  18.480   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      36.009  16.170   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      34.676  20.020   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010  18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.344  17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.678  18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.011  17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.345  18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.679  17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.012  18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.346  17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.680  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      52.013  17.710   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.347  18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.681  17.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.015  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.348  17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      58.682  18.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      57.348  16.170   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      41.344  16.170   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      40.010  20.020   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      36.009  11.550   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      40.010   9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      42.678  10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      42.678  13.860   0.000  0.00  0.00           O+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   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                                                            
CONECT   29    9   30   46                                                  
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   30                                                            
CONECT   46   29                                                            
CONECT   47    4   48                                                       
CONECT   48   47                                                            
CONECT   49    3                                                            
CONECT   50    2                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₉NO₁₀

Average Mass

734.0690 Da

Monoisotopic Mass

733.57040 Da

IUPAC Name

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadecan-2-yl]-2-hydroxyhexadecanamide

Traditional Name

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadecan-2-yl]-2-hydroxyhexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C40H79NO10/c1-4-5-6-7-8-9-10-11-14-18-21-24-27-33(44)39(49)41-31(29-50-40-38(48)37(47)36(46)34(28-42)51-40)35(45)32(43)26-23-20-17-15-12-13-16-19-22-25-30(2)3/h30-38,40,42-48H,4-29H2,1-3H3,(H,41,49)/t31-,32+,33+,34+,35-,36+,37-,38+,40+/m0/s1

InChI Key

FQYGQINELNMLPB-LDIHZWHXSA-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
Linckia laevigata	Animalia	KNApSAcK

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 amide
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	5.74	ALOGPS
logP	7.2	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.17 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	200.03 m³·mol⁻¹	ChemAxon
Polarizability	91.31 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

C00031979

Chemspider ID

9854040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11679311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maruta T, Saito T, Inagaki M, Shibata O, Higuchi R: Biologically active glycosides from Asteroidea, 41. Isolation and structure determination of glucocerebrosides from the starfish Linckia laevigata. Chem Pharm Bull (Tokyo). 2005 Oct;53(10):1255-8. doi: 10.1248/cpb.53.1255. [PubMed:16204980 ]

Showing NP-Card for (+)-Linckiacerebroside A (NP0072209)

MOL for NP0072209 ((+)-Linckiacerebroside A)

3D MOL for NP0072209 ((+)-Linckiacerebroside A)

3D SDF for NP0072209 ((+)-Linckiacerebroside A)

3D-SDF for NP0072209 ((+)-Linckiacerebroside A)

PDB for NP0072209 ((+)-Linckiacerebroside A)

3D PDB for NP0072209 ((+)-Linckiacerebroside A)

SMILES for NP0072209 ((+)-Linckiacerebroside A)

INCHI for NP0072209 ((+)-Linckiacerebroside A)

Structure for NP0072209 ((+)-Linckiacerebroside A)

3D Structure for NP0072209 ((+)-Linckiacerebroside A)