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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:51 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031687

Secondary Accession Numbers

HMDB31687

Metabolite Identification

Common Name

1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol

Description

1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 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. Based on a literature review a small amount of articles have been published on 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306042D          

 50 50  0  0  0  0            999 V2000
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 46 27  1  0  0  0  0
 46 32  1  0  0  0  0
 47 28  1  0  0  0  0
 47 37  1  0  0  0  0
 48 30  1  0  0  0  0
 48 33  1  0  0  0  0
 49 31  1  0  0  0  0
 49 37  1  0  0  0  0
 50 29  1  0  0  0  0
 50 43  1  0  0  0  0
 50 44  2  0  0  0  0
 50 45  2  0  0  0  0
M  END

HMDB0031687
     RDKit          3D
1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
120120  0  0  0  0  0  0  0  0999 V2000
   -1.8860   -6.9403    2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -6.7073    2.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -5.5044    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -5.1573    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -3.9883    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.7649    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.5402    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -1.7516   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.5703   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.6299   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    1.7916   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    3.0634   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    3.1255   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    2.4504   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    2.0873    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    2.1970   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    1.6146   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.1584   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.5978   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -1.9608   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -2.4683   -2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -3.2503   -3.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -3.7110   -4.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -3.2690   -5.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -3.8181   -4.6757 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3905   -5.3289   -4.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -3.4116   -5.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -3.2593   -3.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -3.5402   -5.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -4.5434   -6.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -3.5080   -4.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.4353   -4.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -3.3690   -2.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -4.6242   -2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.0252    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.4000    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -0.6632    2.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.5686    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    0.7152    3.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.7278    4.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.4907    4.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.5458    5.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    0.3114    4.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.3068    3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404    1.0503    3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.0377    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    3.4757    2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    4.4156    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    5.8567    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    6.8032    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -6.2725    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -8.0270    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -6.6891    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -6.4918    3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -7.6113    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -5.8090    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -4.7019    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -6.0549    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -4.9451    3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -4.2401    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -3.8628    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -2.5542    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -2.9656    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.3840    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.6732    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -2.0821   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -2.5810   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.2443   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.7993   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.8981   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.2689   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    1.4859   -3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.0308   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    3.8908   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    3.4033   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    2.8594   -3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    4.2269   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    1.5290   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    2.1722    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.1677    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.3673   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.2337   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -1.6820   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -4.8335   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -3.7678   -6.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -2.1886   -5.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -3.3196   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -2.5924   -5.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -5.2533   -5.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -4.4556   -4.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -1.5835   -4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -2.9046   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -5.3371   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.3405    3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.9595    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.8502    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    1.6053    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.0511    5.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.7537    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    1.3585    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.4467    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -0.1484    6.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    1.5645    5.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.7345    4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.4105    5.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    1.1499    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.3326    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.1466    4.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.0382    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.8987    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    1.8582    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    3.7516    3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    3.6215    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306042D          

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M  END
> <DATABASE_ID>
HMDB0031687

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)

> <INCHI_KEY>
QYYCNBNXSCGWDD-UHFFFAOYSA-N

> <FORMULA>
C37H70O12S

> <MOLECULAR_WEIGHT>
739.01

> <EXACT_MASS>
738.458798394

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
86.37007983501822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
8.164376193666666

> <ALOGPS_LOGS>
-5.43

> <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>
190.10220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031687
     RDKit          3D
1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
120120  0  0  0  0  0  0  0  0999 V2000
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    0.9527    1.4859   -3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.0308   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    3.8908   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    3.4033   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    2.8594   -3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    4.2269   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    1.5290   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    2.1722    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.1677    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.3673   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.2337   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -1.6820   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -4.8335   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -3.7678   -6.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -2.1886   -5.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -3.3196   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -2.5924   -5.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -5.2533   -5.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -4.4556   -4.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -1.5835   -4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -2.9046   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -5.3371   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.3405    3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.9595    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.8502    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    1.6053    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.0511    5.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.7537    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    1.3585    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.4467    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -0.1484    6.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    1.5645    5.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.7345    4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.4105    5.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    1.1499    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.3326    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.1466    4.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.0382    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.8987    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    1.8582    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    3.7516    3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    3.6215    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    4.2333    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    4.1665    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    6.1426    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    6.0409    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    6.4307    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    6.7927    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    7.8217    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  7  8  1  0
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  9 10  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0      -2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   32                                                       
CONECT   26   24   33                                                       
CONECT   27   30   46                                                       
CONECT   28   30   47                                                       
CONECT   29   31   50                                                       
CONECT   30   27   28   48                                                  
CONECT   31   29   34   49                                                  
CONECT   32   25   38   46                                                  
CONECT   33   26   39   48                                                  
CONECT   34   31   35   40                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   47   49                                                  
CONECT   38   32                                                            
CONECT   39   33                                                            
CONECT   40   34                                                            
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   50                                                            
CONECT   44   50                                                            
CONECT   45   50                                                            
CONECT   46   27   32                                                       
CONECT   47   28   37                                                       
CONECT   48   30   33                                                       
CONECT   49   31   37                                                       
CONECT   50   29   43   44   45                                             
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

COMPND    HMDB0031687
HETATM    1  C1  UNL     1      -1.886  -6.940   2.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.400  -6.707   2.842  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.018  -5.504   1.983  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.428  -5.157   2.138  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.847  -3.988   1.307  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.078  -2.765   1.679  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.463  -1.540   0.872  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.239  -1.752  -0.588  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.566  -0.570  -1.456  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.670   0.630  -1.099  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.011   1.792  -1.965  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.277   3.063  -1.816  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.168   3.126  -2.031  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.054   2.450  -1.075  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.614   2.087   0.034  1.00  0.00           O  
HETATM   16  O2  UNL     1      -3.366   2.197  -1.343  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.359   1.615  -0.631  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.050   0.158  -0.271  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.077  -0.598  -1.545  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.993  -1.961  -1.475  1.00  0.00           O  
HETATM   21  C18 UNL     1      -4.111  -2.468  -2.763  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.054  -3.250  -3.140  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.105  -3.711  -4.423  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.931  -3.269  -5.292  1.00  0.00           C  
HETATM   25  S1  UNL     1      -0.376  -3.818  -4.676  1.00  0.00           S  
HETATM   26  O5  UNL     1      -0.391  -5.329  -4.634  1.00  0.00           O  
HETATM   27  O6  UNL     1       0.676  -3.412  -5.666  1.00  0.00           O  
HETATM   28  O7  UNL     1      -0.040  -3.259  -3.154  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.384  -3.540  -5.164  1.00  0.00           C  
HETATM   30  O8  UNL     1      -4.552  -4.543  -6.146  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.616  -3.508  -4.347  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.437  -2.435  -4.716  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.356  -3.369  -2.864  1.00  0.00           C  
HETATM   34  O10 UNL     1      -5.055  -4.624  -2.356  1.00  0.00           O  
HETATM   35  O11 UNL     1      -2.944   0.025   0.546  1.00  0.00           O  
HETATM   36  C24 UNL     1      -3.106  -0.400   1.853  1.00  0.00           C  
HETATM   37  O12 UNL     1      -4.265  -0.663   2.256  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.001  -0.569   2.836  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.856   0.715   3.612  1.00  0.00           C  
HETATM   40  C27 UNL     1      -0.790   0.728   4.642  1.00  0.00           C  
HETATM   41  C28 UNL     1       0.602   0.491   4.137  1.00  0.00           C  
HETATM   42  C29 UNL     1       1.590   0.546   5.279  1.00  0.00           C  
HETATM   43  C30 UNL     1       3.003   0.311   4.872  1.00  0.00           C  
HETATM   44  C31 UNL     1       3.502   1.307   3.852  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.940   1.050   3.476  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.422   2.038   2.442  1.00  0.00           C  
HETATM   47  C34 UNL     1       5.334   3.476   2.901  1.00  0.00           C  
HETATM   48  C35 UNL     1       5.832   4.416   1.818  1.00  0.00           C  
HETATM   49  C36 UNL     1       5.731   5.857   2.267  1.00  0.00           C  
HETATM   50  C37 UNL     1       6.229   6.803   1.195  1.00  0.00           C  
HETATM   51  H1  UNL     1      -2.449  -6.273   3.235  1.00  0.00           H  
HETATM   52  H2  UNL     1      -2.156  -8.027   2.687  1.00  0.00           H  
HETATM   53  H3  UNL     1      -2.060  -6.689   1.503  1.00  0.00           H  
HETATM   54  H4  UNL     1      -0.237  -6.492   3.910  1.00  0.00           H  
HETATM   55  H5  UNL     1       0.141  -7.611   2.563  1.00  0.00           H  
HETATM   56  H6  UNL     1      -0.235  -5.809   0.927  1.00  0.00           H  
HETATM   57  H7  UNL     1      -0.701  -4.702   2.266  1.00  0.00           H  
HETATM   58  H8  UNL     1       2.058  -6.055   1.917  1.00  0.00           H  
HETATM   59  H9  UNL     1       1.618  -4.945   3.223  1.00  0.00           H  
HETATM   60  H10 UNL     1       1.698  -4.240   0.224  1.00  0.00           H  
HETATM   61  H11 UNL     1       2.944  -3.863   1.431  1.00  0.00           H  
HETATM   62  H12 UNL     1       1.296  -2.554   2.742  1.00  0.00           H  
HETATM   63  H13 UNL     1      -0.007  -2.966   1.576  1.00  0.00           H  
HETATM   64  H14 UNL     1       2.558  -1.384   1.106  1.00  0.00           H  
HETATM   65  H15 UNL     1       0.920  -0.673   1.222  1.00  0.00           H  
HETATM   66  H16 UNL     1       0.182  -2.082  -0.704  1.00  0.00           H  
HETATM   67  H17 UNL     1       1.930  -2.581  -0.904  1.00  0.00           H  
HETATM   68  H18 UNL     1       2.600  -0.244  -1.198  1.00  0.00           H  
HETATM   69  H19 UNL     1       1.450  -0.799  -2.513  1.00  0.00           H  
HETATM   70  H20 UNL     1       0.791   0.898  -0.051  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.346   0.269  -1.371  1.00  0.00           H  
HETATM   72  H22 UNL     1       0.953   1.486  -3.057  1.00  0.00           H  
HETATM   73  H23 UNL     1       2.098   2.031  -1.733  1.00  0.00           H  
HETATM   74  H24 UNL     1       0.824   3.891  -2.391  1.00  0.00           H  
HETATM   75  H25 UNL     1       0.462   3.403  -0.746  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.428   2.859  -3.093  1.00  0.00           H  
HETATM   77  H27 UNL     1      -1.462   4.227  -1.969  1.00  0.00           H  
HETATM   78  H28 UNL     1      -5.264   1.529  -1.303  1.00  0.00           H  
HETATM   79  H29 UNL     1      -4.656   2.172   0.300  1.00  0.00           H  
HETATM   80  H30 UNL     1      -4.962  -0.168   0.318  1.00  0.00           H  
HETATM   81  H31 UNL     1      -5.072  -0.367  -2.031  1.00  0.00           H  
HETATM   82  H32 UNL     1      -3.241  -0.234  -2.190  1.00  0.00           H  
HETATM   83  H33 UNL     1      -4.242  -1.682  -3.529  1.00  0.00           H  
HETATM   84  H34 UNL     1      -2.955  -4.834  -4.340  1.00  0.00           H  
HETATM   85  H35 UNL     1      -2.076  -3.768  -6.287  1.00  0.00           H  
HETATM   86  H36 UNL     1      -1.966  -2.189  -5.498  1.00  0.00           H  
HETATM   87  H37 UNL     1       0.959  -3.320  -3.010  1.00  0.00           H  
HETATM   88  H38 UNL     1      -4.312  -2.592  -5.745  1.00  0.00           H  
HETATM   89  H39 UNL     1      -3.891  -5.253  -5.907  1.00  0.00           H  
HETATM   90  H40 UNL     1      -6.217  -4.456  -4.456  1.00  0.00           H  
HETATM   91  H41 UNL     1      -6.042  -1.583  -4.473  1.00  0.00           H  
HETATM   92  H42 UNL     1      -6.228  -2.905  -2.408  1.00  0.00           H  
HETATM   93  H43 UNL     1      -5.466  -5.337  -2.922  1.00  0.00           H  
HETATM   94  H44 UNL     1      -2.301  -1.340   3.610  1.00  0.00           H  
HETATM   95  H45 UNL     1      -1.087  -0.960   2.397  1.00  0.00           H  
HETATM   96  H46 UNL     1      -2.834   0.850   4.162  1.00  0.00           H  
HETATM   97  H47 UNL     1      -1.790   1.605   2.942  1.00  0.00           H  
HETATM   98  H48 UNL     1      -1.066   0.051   5.478  1.00  0.00           H  
HETATM   99  H49 UNL     1      -0.791   1.754   5.100  1.00  0.00           H  
HETATM  100  H50 UNL     1       0.853   1.358   3.476  1.00  0.00           H  
HETATM  101  H51 UNL     1       0.636  -0.447   3.585  1.00  0.00           H  
HETATM  102  H52 UNL     1       1.293  -0.148   6.081  1.00  0.00           H  
HETATM  103  H53 UNL     1       1.544   1.564   5.747  1.00  0.00           H  
HETATM  104  H54 UNL     1       3.096  -0.734   4.516  1.00  0.00           H  
HETATM  105  H55 UNL     1       3.648   0.410   5.772  1.00  0.00           H  
HETATM  106  H56 UNL     1       2.898   1.150   2.925  1.00  0.00           H  
HETATM  107  H57 UNL     1       3.375   2.333   4.209  1.00  0.00           H  
HETATM  108  H58 UNL     1       5.569   1.147   4.396  1.00  0.00           H  
HETATM  109  H59 UNL     1       5.059   0.038   3.042  1.00  0.00           H  
HETATM  110  H60 UNL     1       4.796   1.899   1.514  1.00  0.00           H  
HETATM  111  H61 UNL     1       6.476   1.858   2.152  1.00  0.00           H  
HETATM  112  H62 UNL     1       4.250   3.752   3.043  1.00  0.00           H  
HETATM  113  H63 UNL     1       5.941   3.622   3.793  1.00  0.00           H  
HETATM  114  H64 UNL     1       5.177   4.233   0.944  1.00  0.00           H  
HETATM  115  H65 UNL     1       6.889   4.167   1.577  1.00  0.00           H  
HETATM  116  H66 UNL     1       4.668   6.143   2.457  1.00  0.00           H  
HETATM  117  H67 UNL     1       6.299   6.041   3.197  1.00  0.00           H  
HETATM  118  H68 UNL     1       7.216   6.431   0.856  1.00  0.00           H  
HETATM  119  H69 UNL     1       5.562   6.793   0.304  1.00  0.00           H  
HETATM  120  H70 UNL     1       6.353   7.822   1.599  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   78   79
CONECT   18   19   35   80
CONECT   19   20   81   82
CONECT   20   21
CONECT   21   22   33   83
CONECT   22   23
CONECT   23   24   29   84
CONECT   24   25   85   86
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   87
CONECT   29   30   31   88
CONECT   30   89
CONECT   31   32   33   90
CONECT   32   91
CONECT   33   34   92
CONECT   34   93
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   94   95
CONECT   39   40   96   97
CONECT   40   41   98   99
CONECT   41   42  100  101
CONECT   42   43  102  103
CONECT   43   44  104  105
CONECT   44   45  106  107
CONECT   45   46  108  109
CONECT   46   47  110  111
CONECT   47   48  112  113
CONECT   48   49  114  115
CONECT   49   50  116  117
CONECT   50  118  119  120
END

HMDB0031687
     RDKit          3D
1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
120120  0  0  0  0  0  0  0  0999 V2000
   -1.8860   -6.9403    2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -6.7073    2.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -5.5044    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -5.1573    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -3.9883    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.7649    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.5402    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -1.7516   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.5703   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.6299   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    1.7916   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    3.0634   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    3.1255   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    2.4504   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    2.0873    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    2.1970   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    1.6146   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.1584   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.5978   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -1.9608   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -2.4683   -2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -3.2503   -3.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -3.7110   -4.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -3.2690   -5.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -3.8181   -4.6757 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3905   -5.3289   -4.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -3.4116   -5.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -3.2593   -3.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -3.5402   -5.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -4.5434   -6.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -3.5080   -4.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.4353   -4.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -3.3690   -2.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -4.6242   -2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.0252    0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.4000    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -0.6632    2.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.5686    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    0.7152    3.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.7278    4.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.4907    4.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.5458    5.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    0.3114    4.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.3068    3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404    1.0503    3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.0377    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    3.4757    2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    4.4156    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    5.8567    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    6.8032    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -6.2725    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -8.0270    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -6.6891    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -6.4918    3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -7.6113    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -5.8090    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -4.7019    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -6.0549    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -4.9451    3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -4.2401    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -3.8628    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -2.5542    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -2.9656    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.3840    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.6732    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -2.0821   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -2.5810   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.2443   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.7993   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.8981   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.2689   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    1.4859   -3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.0308   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    3.8908   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    3.4033   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    2.8594   -3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    4.2269   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    1.5290   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    2.1722    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.1677    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.3673   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.2337   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -1.6820   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -4.8335   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -3.7678   -6.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -2.1886   -5.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -3.3196   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -2.5924   -5.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -5.2533   -5.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -4.4556   -4.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -1.5835   -4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -2.9046   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -5.3371   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.3405    3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.9595    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.8502    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    1.6053    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.0511    5.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.7537    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    1.3585    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.4467    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -0.1484    6.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    1.5645    5.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.7345    4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.4105    5.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    1.1499    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.3326    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.1466    4.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.0382    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.8987    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    1.8582    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    3.7516    3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    3.6215    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    4.2333    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    4.1665    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    6.1426    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    6.0409    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    6.4307    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    6.7927    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    7.8217    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  1 52  1  0
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 50120  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Di-O-myristoyl-3-O-(6-sulphoquinovopyranosyl)glycerol	Generator
{6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate	HMDB
{6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonate	HMDB
{6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonic acid	HMDB

Chemical Formula

C₃₇H₇₀O₁₂S

Average Molecular Weight

739.01

Monoisotopic Molecular Weight

738.458798394

IUPAC Name

{6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

Traditional Name

{6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)

InChI Key

QYYCNBNXSCGWDD-UHFFFAOYSA-N

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031687)

Cellular substructure

Extracellular (HMDB: HMDB0031687)
Membrane (HMDB: HMDB0031687)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031687)

Source

Endogenous

Endogenous (HMDB: HMDB0031687)

Plant

Plant (HMDB: HMDB0031687)

Animal

Animal (HMDB: HMDB0031687)

Exogenous

Food

Food (HMDB: HMDB0031687)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031687)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031687)

Cellular process

Cell signaling (HMDB: HMDB0031687)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031687)

Role

Biological role

Energy source (HMDB: HMDB0031687)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031687)

Emulsifier (HMDB: HMDB0031687)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	4.47	ALOGPS
logP	8.16	ChemAxon
logS	-5.4	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	34	ChemAxon
Refractivity	190.1 m³·mol⁻¹	ChemAxon
Polarizability	86.37 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	275.054	31661259
DarkChem	[M-H]-	265.568	31661259
DeepCCS	[M+H]+	282.035	30932474
DeepCCS	[M-H]-	279.639	30932474
DeepCCS	[M-2H]-	312.742	30932474
DeepCCS	[M+Na]+	287.947	30932474
AllCCS	[M+H]+	278.4	32859911
AllCCS	[M+H-H2O]+	278.4	32859911
AllCCS	[M+NH4]+	278.4	32859911
AllCCS	[M+Na]+	278.4	32859911
AllCCS	[M-H]-	266.2	32859911
AllCCS	[M+Na-2H]-	270.6	32859911
AllCCS	[M+HCOO]-	275.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol	CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC	6042.9	Standard polar	33892256
1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol	CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC	4590.5	Standard non polar	33892256
1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol	CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC	5177.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Positive-QTOF	splash10-03ki-0170290800-5d72d90d88e2fa84aa9d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Positive-QTOF	splash10-03di-1292361100-46ef9bdfe25350af32cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Positive-QTOF	splash10-02ti-0692176100-79c8aa2d22ce50a45ccc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Negative-QTOF	splash10-001i-9171020200-ad0a5828726ef86af447	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Negative-QTOF	splash10-003r-9080010000-363c699ab05c5d0bb7f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Negative-QTOF	splash10-001i-9640000000-94ec34cc378e3cc54b79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Negative-QTOF	splash10-004r-1290210500-996e936e3985f866a9c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Negative-QTOF	splash10-01si-9480082200-7b2984bd54e4e125f589	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Negative-QTOF	splash10-003r-4390000000-a0112085170038cdcabd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Positive-QTOF	splash10-01p9-3150241900-afe856318d572432f242	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Positive-QTOF	splash10-0083-6190013300-a3bf2e93c4526cea4a40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Positive-QTOF	splash10-053f-9130010000-d5a4ef0d8255306fecb1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008350

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

14463142

PDB ID

Not Available

ChEBI ID

176303

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol (HMDB0031687)

MOL for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D MOL for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D SDF for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D-SDF for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

PDB for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D PDB for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

SMILES for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

INCHI for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

Structure for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D Structure for HMDB0031687 (1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra