NP-MRD: Showing NP-Card for (2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate (NP0266972)

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Record Information

Version

2.0

Created at

2022-09-08 11:36:02 UTC

Updated at

2022-09-08 11:36:02 UTC

NP-MRD ID

NP0266972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate

Description

Lutoside belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage. (2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate is found in Diaspis echinocacti. Based on a literature review very few articles have been published on Lutoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213362D          

 60 61  0  0  1  0            999 V2000
   -9.2881   10.3125    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
   -7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    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
   -5.7158    9.9000    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
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    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
  6  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 41 43  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  6  0  0  0
 46 59  1  0  0  0  0
 23 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END

     RDKit          3D

144145  0  0  0  0  0  0  0  0999 V2000
   -6.6382    0.0930   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -0.0285   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    0.4643   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    1.8942   -3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    2.5318   -3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    3.9551   -3.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    4.9652   -2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285    5.3303   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    4.2852   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467    4.8385    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031    3.7853    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    2.5255    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    1.4889    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597    1.7963    4.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671    2.8806    4.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    3.7435    5.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    3.0877    4.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    4.1423    5.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    4.2318    4.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5679    4.3661    3.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    3.4210    5.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    2.1220    5.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.9547    4.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004    1.4164    4.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    1.3993    3.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2768    2.2214    3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    2.1837    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    2.8365    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    3.4551    2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    2.9336    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    2.4070   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.9896   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.0294   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.3813   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -2.4320   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837   -2.4770   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225   -2.5865   -3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -3.7622   -3.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -4.0135   -3.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -2.9342   -4.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -3.1830   -4.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -4.4889   -4.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -3.1512   -2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.6627    1.9185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8859    1.4990    0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.6279    1.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7506    0.4913    0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.8322    0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0476   -1.3958    0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -2.6894    0.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6033   -3.5743    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -4.9218    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -3.1138   -0.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5161   -2.7474   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -2.5131   -1.2361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6850   -3.1079   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.0239   -0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8104   -0.4749   -1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.9944    3.2362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0381    1.3796    2.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0896    0.8707   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109    0.1427   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353   -0.8790   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    0.4029   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -1.1358   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.2109   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.1893   -3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    2.4840   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    2.0172   -4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    1.9766   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6004    2.4166   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828    4.3282   -3.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    3.9243   -4.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    5.9373   -3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    4.7766   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    6.2181   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821    5.7713   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    3.9662   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021    3.4042   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776    5.6965    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6692    5.2274    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    3.6090    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    4.2789    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799    2.7322    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    2.0946    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    1.1323    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631    0.5629    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1567    1.9562    4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    0.8630    4.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296    5.0909    4.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    4.1533    6.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    5.3356    5.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    5.0916    3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    3.9918    5.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    3.5645    6.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    2.9377    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.3286    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    3.2643    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082213362D          

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M  END
> <DATABASE_ID>
NP0266972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O15/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-36(48)55-29-33(47)30-57-44-42(54)43(60-45-41(53)40(52)38(50)34(28-46)58-45)39(51)35(59-44)31-56-37(49)27-24-21-18-15-12-13-16-19-22-25-32(2)3/h32-35,38-47,50-54H,4-31H2,1-3H3/t33-,34+,35+,38+,39+,40-,41-,42-,43-,44-,45+/m0/s1

> <INCHI_KEY>
JQSQHJIAMUADHW-HLLPHDFESA-N

> <FORMULA>
C45H84O15

> <MOLECULAR_WEIGHT>
865.152

> <EXACT_MASS>
864.581022005

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.9200916961023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate

> <JCHEM_LOGP>
7.414735591999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441859171467076

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932647564036776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
231.1299999999999

> <JCHEM_REFRACTIVITY>
223.27110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338  19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  16.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337  16.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.004  16.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  21.560   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669  23.100   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336  23.870   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002  23.100   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.668  23.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  23.870   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335  26.180   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.002  27.720   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.669  26.180   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.002  21.560   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   59                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
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   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   25   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   59                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
CONECT   59   46   23   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₈₄O₁₅

Average Mass

865.1520 Da

Monoisotopic Mass

864.58102 Da

IUPAC Name

(2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate

Traditional Name

(2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C45H84O15/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-36(48)55-29-33(47)30-57-44-42(54)43(60-45-41(53)40(52)38(50)34(28-46)58-45)39(51)35(59-44)31-56-37(49)27-24-21-18-15-12-13-16-19-22-25-32(2)3/h32-35,38-47,50-54H,4-31H2,1-3H3/t33-,34+,35+,38+,39+,40-,41-,42-,43-,44-,45+/m0/s1

InChI Key

JQSQHJIAMUADHW-HLLPHDFESA-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

Species Name	Source	Reference
Diaspis echinocacti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylmonoacylglycerols

Alternative Parents

Substituents

Glycosylmonoacylglycerol
Saccharolipid
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	7.41	ChemAxon
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	223.27 m³·mol⁻¹	ChemAxon
Polarizability	101.92 Å³	ChemAxon
Number of Rings	2	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

C00051036

Chemspider ID

78436507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate (NP0266972)

MOL for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

3D MOL for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

3D SDF for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

3D-SDF for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

PDB for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

3D PDB for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

SMILES for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

INCHI for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

Structure for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)

3D Structure for NP0266972 ((2r)-3-{[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl pentadecanoate)