NP-MRD: Showing NP-Card for 4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate (NP0304899)

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Record Information

Version

2.0

Created at

2022-09-10 20:18:48 UTC

Updated at

2022-09-10 20:18:48 UTC

NP-MRD ID

NP0304899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate

Description

3,6,2'-Tri-0-acetyl-2-0-octadecanoyl-alpha,alpha-D-trehalose belongs to the class of organic compounds known as acyltrehaloses. These are lipids containing a trehalose molecule linked to at least one fatty acid through an ester bond. 4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate is found in Symbiotaphrina lignicola. Based on a literature review very few articles have been published on 3,6,2'-Tri-0-acetyl-2-0-octadecanoyl-alpha,alpha-D-trehalose.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222182D          

 51 52  0  0  0  0            999 V2000
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  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
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    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   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 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
 35 37  2  0  0  0  0
 22 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  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
   12.8745    1.1377    3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    1.0869    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653    0.8996    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1601   -0.4094    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9088   -0.5157    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791   -1.7764    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -2.1264    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -1.2523   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800    0.0836   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.7808   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    1.0602    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    1.7229   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.7898   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.4867   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    2.0235   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    1.0398    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -0.1093    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.1811   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.3152   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -0.8265   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -0.5082   -1.5418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0486   -0.6659   -0.7674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8677   -0.0853    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    1.3087    0.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6236    1.1116    1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788    2.1554    0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9344    1.8161   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188    0.6423   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    3.4855    0.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8964    4.1144   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    3.5632    1.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5322    4.2277    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    2.2002    1.4305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8916    1.7644    2.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    1.3422    3.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437    0.9118    4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.3019    4.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749   -1.8427   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -2.9825   -1.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6237   -3.7095    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124   -4.0319    0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094   -4.8628    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527   -5.1119    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777   -5.4051   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -2.8640   -1.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4113   -3.9245   -2.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.5406   -2.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0353   -1.4153   -3.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.1651   -4.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -1.0427   -5.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.0297   -5.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9038    1.6303    3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6567    1.8345    4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215    0.1655    4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8056    0.2629    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6031    2.0134    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    0.8697    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1586    1.7634    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8609   -1.2290    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   -0.4613    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    0.3296    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025   -0.3632   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350   -1.7988    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9672   -2.6049    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070   -3.1814    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -2.2972   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -1.1459    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -1.8317   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -0.0625   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.7853   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7490   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    0.1533   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    1.7075    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    0.1153    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    2.6458   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    2.0474    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.2758   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.0684   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.3653   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    0.8679   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    2.5584   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    2.7903    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.6037    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.5939    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -0.7352   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.7690    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5982    2.3586    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5976   -0.0825    3.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    1.5915    4.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593    0.7521    5.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -3.7177   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -3.1380    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -4.6488   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7798   -5.4610    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6496   -4.1662    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6301   -5.8811    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -2.7667   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50113  1  0
M  END


  Mrv1652309102222182D          

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    9.2881   -9.4875    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
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158  -15.6750    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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0304899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2OC(C)=O)OC(COC(C)=O)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(41)50-34-32(46-24(3)39)30(43)27(22-45-23(2)38)49-36(34)51-35-33(47-25(4)40)31(44)29(42)26(21-37)48-35/h26-27,29-37,42-44H,5-22H2,1-4H3

> <INCHI_KEY>
GHMUTNFLPLUFGE-UHFFFAOYSA-N

> <FORMULA>
C36H62O15

> <MOLECULAR_WEIGHT>
734.877

> <EXACT_MASS>
734.408871296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
81.2748339372047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate

> <JCHEM_LOGP>
4.430192599666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.147155679225431

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.527333306844046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810854152072412

> <JCHEM_POLAR_SURFACE_AREA>
213.80999999999992

> <JCHEM_REFRACTIVITY>
178.58460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -22.330   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338 -19.250   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  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.005 -22.330   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.672 -24.640   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672 -26.180   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.004 -24.640   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.338 -28.490   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.672 -29.260   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.672 -30.800   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.670 -28.490   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003 -26.950   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.669 -29.260   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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   22   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   21   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
3,6,2'-Tri-0-acetyl-2-0-octadecanoyl-a,a-D-trehalose	Generator
3,6,2'-Tri-0-acetyl-2-0-octadecanoyl-α,α-D-trehalose	Generator

Chemical Formula

C₃₆H₆₂O₁₅

Average Mass

734.8770 Da

Monoisotopic Mass

734.40887 Da

IUPAC Name

4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate

Traditional Name

4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2OC(C)=O)OC(COC(C)=O)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C36H62O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(41)50-34-32(46-24(3)39)30(43)27(22-45-23(2)38)49-36(34)51-35-33(47-25(4)40)31(44)29(42)26(21-37)48-35/h26-27,29-37,42-44H,5-22H2,1-4H3

InChI Key

GHMUTNFLPLUFGE-UHFFFAOYSA-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
Symbiotaphrina lignicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyltrehaloses. These are lipids containing a trehalose molecule linked to at least one fatty acid through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Acyltrehaloses

Direct Parent

Acyltrehaloses

Alternative Parents

Substituents

2-o-acyltrehalose
Tetracarboxylic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
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	4.43	ChemAxon
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.81 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	178.58 m³·mol⁻¹	ChemAxon
Polarizability	81.27 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

Not Available

Chemspider ID

78444085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85091527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate (NP0304899)

MOL for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

3D MOL for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

3D SDF for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

3D-SDF for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

PDB for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

3D PDB for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

SMILES for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

INCHI for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

Structure for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)

3D Structure for NP0304899 (4-(acetyloxy)-2-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-hydroxyoxan-3-yl octadecanoate)