NP-MRD: Showing NP-Card for 2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate (NP0289630)

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Record Information

Version

2.0

Created at

2022-09-09 19:54:48 UTC

Updated at

2022-09-09 19:54:48 UTC

NP-MRD ID

NP0289630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate

Description

SCHEMBL21096088 belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate is found in Leptolyngbya tenuis. Based on a literature review very few articles have been published on SCHEMBL21096088.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221542D          

 49 49  0  0  0  0            999 V2000
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.0625    0.0000 C   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  2  0  0  0  0
 16 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

123123  0  0  0  0  0  0  0  0999 V2000
    3.8629    0.0954   11.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    1.3205   11.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    1.1301    9.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    2.3053    8.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    2.2076    7.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.0888    7.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.0260    5.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    1.9077    5.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    0.6500    5.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    0.5702    5.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.7566    5.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -0.9455    5.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.9407    4.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -2.0182    3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -1.8526    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.5009    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -0.1356    1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    0.3510    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.6106    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.6233   -0.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9111    2.9578   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    3.8979   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    3.8506   -2.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7480    4.7600   -3.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    4.6593   -4.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7696    4.9433   -6.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    4.8155   -7.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    5.6438   -4.6565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7842    5.2386   -5.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    5.5948   -3.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3732    6.5538   -2.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    4.1725   -2.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3565    3.9314   -1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    1.0091   -1.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.1875   -2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.7273   -1.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.7962   -3.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -1.9712   -4.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -1.6110   -4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.8042   -5.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -2.2838   -5.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -3.2983   -6.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -4.4506   -5.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -4.0553   -4.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -5.3346   -3.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -5.0756   -2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -6.4287   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -6.3218   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -5.4943    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -0.7810   11.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.1809   11.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.0085   12.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    2.2557   11.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    1.3785   11.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.1900    9.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    1.0342    9.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    2.4735    8.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    3.2459    9.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.2883    6.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    3.0433    6.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    3.0216    7.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    1.2356    7.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.9240    5.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    1.1567    5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.8460    4.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    2.7923    5.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.6451    6.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -0.2527    5.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.5885    4.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    1.4097    5.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.7070    7.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.5493    5.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.8905    6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.1228    6.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -1.1032    4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    0.0661    3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -2.0285    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -2.9993    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -2.6323    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -2.0071    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    2.2086    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389    2.1314    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    0.8936   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.7483   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.2131   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    2.8772   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    3.6210   -4.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    4.2271   -6.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    6.0060   -6.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    4.0992   -6.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    6.6188   -4.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    6.0412   -5.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    5.7730   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    7.1483   -3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    3.5199   -3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    4.2888   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.0575   -4.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.2021   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -2.6567   -3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -2.5315   -4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -1.1582   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.8104   -5.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -3.1614   -6.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -3.5551   -4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.7460   -4.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.5102   -6.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.7609   -6.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -3.6555   -7.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -5.1014   -6.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -5.0655   -5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -3.5387   -4.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -3.3955   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -5.8933   -3.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -5.9863   -4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -4.4226   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39101  1  0
 39102  1  0
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M  END


  Mrv1652309092221542D          

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  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
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 35 36  2  0  0  0  0
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 37 38  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O10/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h32-33,36-40,43-45H,3-31H2,1-2H3

> <INCHI_KEY>
CKBIDVMLGPCBEK-UHFFFAOYSA-N

> <FORMULA>
C39H74O10

> <MOLECULAR_WEIGHT>
703.011

> <EXACT_MASS>
702.528198583

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.25764561577515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate

> <JCHEM_LOGP>
9.343120806333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
190.91020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      41.344  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      42.678  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.345  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      46.679  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      46.679  -8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      48.012  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      48.012 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.346 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      49.346 -13.090   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      46.679 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      46.679 -13.090   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      45.345 -10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      44.011 -11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      45.345  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      44.011  -8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      46.679  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      48.012  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      48.012  -6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      49.346  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      50.680  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      52.013  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.347  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      56.015  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      57.348  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      58.682  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      60.016  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      61.349  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      62.683  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      64.017  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      65.350  -3.850   0.000  0.00  0.00           C+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   20   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₇₄O₁₀

Average Mass

703.0110 Da

Monoisotopic Mass

702.52820 Da

IUPAC Name

2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate

Traditional Name

2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H74O10/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h32-33,36-40,43-45H,3-31H2,1-2H3

InChI Key

CKBIDVMLGPCBEK-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
Leptolyngbya tenuis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosyldiacylglycerols

Alternative Parents

Substituents

Glycosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
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	9.34	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	190.91 m³·mol⁻¹	ChemAxon
Polarizability	87.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27026516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14825659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate (NP0289630)

MOL for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

3D MOL for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

3D SDF for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

3D-SDF for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

PDB for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

3D PDB for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

SMILES for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

INCHI for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

Structure for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)

3D Structure for NP0289630 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl hexadecanoate)