NP-MRD: Showing NP-Card for {6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid (NP0268970)

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Record Information

Version

2.0

Created at

2022-09-08 14:15:46 UTC

Updated at

2022-09-08 14:15:46 UTC

NP-MRD ID

NP0268970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

Description

{6-[2-(Hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety. {6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid is found in Dictyota ciliolata. {6-[2-(Hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502142D          

 56 56  0  0  0  0            999 V2000
   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
   22.8631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 O   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 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6104   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2604   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -7.8375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -2.4750    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
   26.4354   -1.2375    0.0000 O   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
   33.5801   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    2.4750    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  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
    3.6271   -3.0987   -3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   -2.7064   -3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -2.1493   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -1.7355   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759   -0.6814   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    0.5965   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    1.2044   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    2.4805   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.2553   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    2.5840   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    2.3725   -1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    1.7753   -3.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    1.5940   -3.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.6659   -3.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -0.7165   -3.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.7068   -2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -1.4446   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -1.4887   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.4659    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.6419   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.5716    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.2305    2.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2428   -1.2880    3.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.4707    2.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.5056    3.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0149   -4.4854    2.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -5.0497    2.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5402   -5.8448    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -6.5744   -0.0585 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6258   -7.6005    0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -7.2863   -1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -5.3824   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0071   -6.9736    3.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -5.1167    4.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5303   -4.5134    3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -4.0812    4.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5557   -4.6614    5.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    1.0463    2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    2.1762    2.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.9342    3.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    3.5355    2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    3.8228    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    5.2965    2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    6.1092    2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    6.0993    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    4.8868    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    5.0885    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031    4.0442   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    2.6210   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    1.7177   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778    0.2828   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266   -0.2543    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -1.7346    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -2.4293    1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -1.8817    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5229   -2.0190   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -3.6403   -2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -3.0118   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5260   -2.6507   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -1.4409    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -1.0464   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625   -0.4322   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290    1.3292   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    0.4836   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.4876    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408    1.4795    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    3.1742   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    3.0051    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.8413   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    3.0039   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.7951   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    3.3837   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.8361   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    2.5061   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    2.5853   -4.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8505    0.6831   -3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1959   -1.6743   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9605    0.2259    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -0.1022    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.4464    2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.1007    4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -3.1281    4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -4.2586    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -5.1920    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -6.6347    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -4.6452   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -6.3779    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -7.8297    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261502142D          

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M  END
> <DATABASE_ID>
NP0268970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51)

> <INCHI_KEY>
VJQXBJRSFHAPJG-UHFFFAOYSA-N

> <FORMULA>
C43H80O12S

> <MOLECULAR_WEIGHT>
821.16

> <EXACT_MASS>
820.53704919

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.96286571761686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
10.469866527

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220718690426109

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2174811752618364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63738687072283

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
218.82480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.678  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      42.678  -6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      44.011  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      45.345  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      46.679  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      46.679  -8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      48.012  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      48.012 -10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.346 -11.550   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      49.346 -13.090   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      47.806 -13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      50.886 -13.090   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      49.346 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      46.679 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.679 -13.090   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      45.345 -10.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      44.011 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      45.345  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      44.011  -8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      48.012  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      49.346  -3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      49.346  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      50.680  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      52.013  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.347  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      56.015  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.348  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      58.682  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      60.016  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      61.349  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      62.683  -3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.683  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      64.017  -1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.017   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      65.350   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      65.350   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      66.684   3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      66.684   4.620   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   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   22   35                                                  
CONECT   35   34                                                            
CONECT   36   19   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   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   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

View in JSmol

Synonyms

Value	Source
{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate	Generator
{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonate	Generator
{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonic acid	Generator

Chemical Formula

C₄₃H₈₀O₁₂S

Average Mass

821.1600 Da

Monoisotopic Mass

820.53705 Da

IUPAC Name

{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

Traditional Name

{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C43H80O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51)

InChI Key

VJQXBJRSFHAPJG-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
Dictyota ciliolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Sulfoquinovosyldiacylglycerols

Alternative Parents

Substituents

Sulfoquinovosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Alcohol
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	5.65	ALOGPS
logP	10.47	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	218.82 m³·mol⁻¹	ChemAxon
Polarizability	97.96 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73836723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid (NP0268970)

MOL for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

3D MOL for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

3D SDF for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

3D-SDF for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

PDB for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

3D PDB for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

SMILES for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

INCHI for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

Structure for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)

3D Structure for NP0268970 ({6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid)