Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:02 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041202

Secondary Accession Numbers

HMDB41202

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv0541 05061312282D          

 54 54  0  0  0  0            999 V2000
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 36  2  0  0  0  0
 43 37  2  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
 50 31  1  0  0  0  0
 50 36  1  0  0  0  0
 51 32  1  0  0  0  0
 51 41  1  0  0  0  0
 52 34  1  0  0  0  0
 52 37  1  0  0  0  0
 53 35  1  0  0  0  0
 53 41  1  0  0  0  0
 54 33  1  0  0  0  0
 54 47  1  0  0  0  0
 54 48  2  0  0  0  0
 54 49  2  0  0  0  0
M  END

HMDB0041202
     RDKit          3D
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
132132  0  0  0  0  0  0  0  0999 V2000
    3.5975    9.9561    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    8.8522    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    7.5335    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    6.5583    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    5.1853    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    4.4846    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    4.3700   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    3.6850   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    4.2339   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    4.5180    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9642   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    5.2816    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    4.0981    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    4.3266    3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    3.0816    3.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    1.9213    3.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    2.1445    2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    0.6399    3.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.4965    3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.6507    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -0.4546    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -1.4712    2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.1656    2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -2.1742    1.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -3.4242    2.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -4.3869    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.0357    2.2737 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2116   -6.2306    3.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -6.8727    1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -6.6730    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -3.4483    3.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -4.5417    4.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -2.2386    4.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.1644    5.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -0.9836    3.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.9893    3.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -1.8261    0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.8557   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -0.7875   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -3.1875   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398   -2.9091   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -3.9726   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955   -5.1772   -2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -6.1649   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632   -7.0143   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -6.6393   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -5.8327   -3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -5.7506   -3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -4.9230   -4.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -4.7413   -4.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -3.8968   -5.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -3.6346   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.7881   -6.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.4548   -7.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   10.9145    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    9.8307    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   10.0341    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    8.6523   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    9.1498    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    7.2487    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    7.7156    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    6.9703    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    6.6092    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    5.2680    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.5603    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    4.8639    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.4178    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    3.8419   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    5.3662   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    2.5710   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.5725   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    3.5612   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    5.1952   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    3.6666    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    5.4485    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    5.7928   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    4.0768   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    6.1691    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    5.5337    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    3.2801    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    3.7552    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    5.1225    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    4.5856    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    2.7500    4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    3.3657    4.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -0.3788    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.4041    3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2217    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.5241    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.3340    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.2229    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -3.7151    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -4.0585    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -4.3897    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -5.8911    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -3.5438    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -4.4415    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.2835    4.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.9154    6.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.0816    4.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.7811    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -3.7666   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -3.6585    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285   -2.2962   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -2.1241   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -3.4708   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -4.1020   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -5.7585   -3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912   -4.8721   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -6.8758   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -5.6687   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -7.7863   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -7.7815   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -6.0933   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -7.5768   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -6.2835   -4.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -4.7784   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -6.7880   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -5.2376   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.9253   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -5.4378   -5.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -4.2765   -3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -5.7153   -4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -2.9511   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -4.4671   -6.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -3.0292   -4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -4.5450   -5.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -3.3469   -7.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.8436   -6.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -2.0888   -8.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -1.6608   -6.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -3.3618   -7.1906 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 20 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 35 23  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 21 89  1  0
 21 90  1  0
 23 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 30 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 35100  1  0
 36101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 52126  1  0
 52127  1  0
 53128  1  0
 53129  1  0
 54130  1  0
 54131  1  0
 54132  1  0
M  END


  Mrv0541 05061312282D          

 54 54  0  0  0  0            999 V2000
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 36  2  0  0  0  0
 43 37  2  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
 50 31  1  0  0  0  0
 50 36  1  0  0  0  0
 51 32  1  0  0  0  0
 51 41  1  0  0  0  0
 52 34  1  0  0  0  0
 52 37  1  0  0  0  0
 53 35  1  0  0  0  0
 53 41  1  0  0  0  0
 54 33  1  0  0  0  0
 54 47  1  0  0  0  0
 54 48  2  0  0  0  0
 54 49  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041202

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)

> <INCHI_KEY>
RVUUQPKXGDTQPG-UHFFFAOYSA-N

> <FORMULA>
C41H78O12S

> <MOLECULAR_WEIGHT>
795.116

> <EXACT_MASS>
794.52139865

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
95.01208568720523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
9.942650853666667

> <ALOGPS_LOGS>
-6.01

> <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>
208.5062000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041202
     RDKit          3D
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
132132  0  0  0  0  0  0  0  0999 V2000
    3.5975    9.9561    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    8.8522    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    7.5335    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    6.5583    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    5.1853    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    4.4846    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    4.3700   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    3.6850   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    4.2339   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    4.5180    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9642   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    5.2816    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    4.0981    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    4.3266    3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    3.0816    3.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    1.9213    3.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    2.1445    2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    0.6399    3.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.4965    3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.6507    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -0.4546    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -1.4712    2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.1656    2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -2.1742    1.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -3.4242    2.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -4.3869    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.0357    2.2737 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2116   -6.2306    3.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -6.8727    1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -6.6730    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -3.4483    3.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -4.5417    4.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -2.2386    4.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.1644    5.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -0.9836    3.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.9893    3.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -1.8261    0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.8557   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -0.7875   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -3.1875   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398   -2.9091   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -3.9726   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955   -5.1772   -2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -6.1649   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632   -7.0143   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -6.6393   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -5.8327   -3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -5.7506   -3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -4.9230   -4.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -4.7413   -4.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -3.8968   -5.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -3.6346   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.7881   -6.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.4548   -7.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   10.9145    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    9.8307    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   10.0341    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    8.6523   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    9.1498    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    7.2487    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    7.7156    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    6.9703    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    6.6092    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    5.2680    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.5603    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    4.8639    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.4178    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    3.8419   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    5.3662   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    2.5710   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.5725   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    3.5612   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    5.1952   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    3.6666    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    5.4485    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    5.7928   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    4.0768   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    6.1691    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    5.5337    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    3.2801    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    3.7552    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    5.1225    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    4.5856    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    2.7500    4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    3.3657    4.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -0.3788    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.4041    3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2217    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.5241    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.3340    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.2229    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -3.7151    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -4.0585    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -4.3897    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -5.8911    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -3.5438    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -4.4415    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.2835    4.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.9154    6.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.0816    4.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.7811    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -3.7666   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -3.6585    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285   -2.2962   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -2.1241   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -3.4708   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -4.1020   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -5.7585   -3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912   -4.8721   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -6.8758   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -5.6687   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -7.7863   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -7.7815   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -6.0933   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -7.5768   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -6.2835   -4.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -4.7784   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -6.7880   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -5.2376   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.9253   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -5.4378   -5.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -4.2765   -3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -5.7153   -4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -2.9511   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -4.4671   -6.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -3.0292   -4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -4.5450   -5.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -3.3469   -7.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.8436   -6.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -2.0888   -8.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -1.6608   -6.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -3.3618   -7.1906 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 20 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 35 23  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 21 89  1  0
 21 90  1  0
 23 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 30 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 35100  1  0
 36101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 52126  1  0
 52127  1  0
 53128  1  0
 53129  1  0
 54130  1  0
 54131  1  0
 54132  1  0
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     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334  -2.310   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       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   54  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   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   36                                                       
CONECT   30   28   37                                                       
CONECT   31   34   50                                                       
CONECT   32   34   51                                                       
CONECT   33   35   54                                                       
CONECT   34   31   32   52                                                  
CONECT   35   33   38   53                                                  
CONECT   36   29   42   50                                                  
CONECT   37   30   43   52                                                  
CONECT   38   35   39   44                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   51   53                                                  
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   54                                                            
CONECT   48   54                                                            
CONECT   49   54                                                            
CONECT   50   31   36                                                       
CONECT   51   32   41                                                       
CONECT   52   34   37                                                       
CONECT   53   35   41                                                       
CONECT   54   33   47   48   49                                             
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

COMPND    HMDB0041202
HETATM    1  C1  UNL     1       3.598   9.956   0.899  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.589   8.852   0.758  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.117   7.533   1.381  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.226   6.558   1.147  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.010   5.185   1.661  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.789   4.485   1.058  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.886   4.370  -0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.750   3.685  -1.054  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.398   4.234  -1.063  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.662   4.518   0.191  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.762   4.964  -0.227  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.609   5.282   0.959  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.761   4.098   1.840  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.654   4.327   3.049  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.745   3.082   3.894  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.352   1.921   3.154  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.939   2.144   2.073  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.273   0.640   3.628  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.787  -0.496   3.007  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.119  -0.651   1.638  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.643  -0.455   1.715  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.984  -1.471   2.376  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.378  -1.166   2.385  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.093  -2.174   1.805  1.00  0.00           O  
HETATM   25  C21 UNL     1       0.867  -3.424   2.378  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.808  -4.387   1.691  1.00  0.00           C  
HETATM   27  S1  UNL     1       1.690  -6.036   2.274  1.00  0.00           S  
HETATM   28  O5  UNL     1       2.212  -6.231   3.654  1.00  0.00           O  
HETATM   29  O6  UNL     1       2.585  -6.873   1.365  1.00  0.00           O  
HETATM   30  O7  UNL     1       0.144  -6.673   2.060  1.00  0.00           O  
HETATM   31  C23 UNL     1       1.061  -3.448   3.854  1.00  0.00           C  
HETATM   32  O8  UNL     1       0.321  -4.542   4.365  1.00  0.00           O  
HETATM   33  C24 UNL     1       0.507  -2.239   4.562  1.00  0.00           C  
HETATM   34  O9  UNL     1       1.170  -2.164   5.799  1.00  0.00           O  
HETATM   35  C25 UNL     1       0.884  -0.984   3.809  1.00  0.00           C  
HETATM   36  O10 UNL     1       2.291  -0.989   3.727  1.00  0.00           O  
HETATM   37  O11 UNL     1      -3.522  -1.826   0.968  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.327  -1.856  -0.151  1.00  0.00           C  
HETATM   39  O12 UNL     1      -4.757  -0.788  -0.621  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.683  -3.187  -0.802  1.00  0.00           C  
HETATM   41  C28 UNL     1      -5.640  -2.909  -1.879  1.00  0.00           C  
HETATM   42  C29 UNL     1      -6.092  -3.973  -2.796  1.00  0.00           C  
HETATM   43  C30 UNL     1      -6.695  -5.177  -2.254  1.00  0.00           C  
HETATM   44  C31 UNL     1      -6.091  -6.165  -1.388  1.00  0.00           C  
HETATM   45  C32 UNL     1      -4.963  -7.014  -1.669  1.00  0.00           C  
HETATM   46  C33 UNL     1      -3.578  -6.639  -1.920  1.00  0.00           C  
HETATM   47  C34 UNL     1      -3.151  -5.833  -3.075  1.00  0.00           C  
HETATM   48  C35 UNL     1      -1.578  -5.751  -3.016  1.00  0.00           C  
HETATM   49  C36 UNL     1      -1.186  -4.923  -4.209  1.00  0.00           C  
HETATM   50  C37 UNL     1       0.294  -4.741  -4.290  1.00  0.00           C  
HETATM   51  C38 UNL     1       0.585  -3.897  -5.529  1.00  0.00           C  
HETATM   52  C39 UNL     1       2.050  -3.635  -5.723  1.00  0.00           C  
HETATM   53  C40 UNL     1       2.163  -2.788  -6.995  1.00  0.00           C  
HETATM   54  C41 UNL     1       3.593  -2.455  -7.305  1.00  0.00           C  
HETATM   55  H1  UNL     1       4.134  10.915   0.631  1.00  0.00           H  
HETATM   56  H2  UNL     1       2.839   9.831   0.099  1.00  0.00           H  
HETATM   57  H3  UNL     1       3.145  10.034   1.889  1.00  0.00           H  
HETATM   58  H4  UNL     1       4.836   8.652  -0.287  1.00  0.00           H  
HETATM   59  H5  UNL     1       5.517   9.150   1.286  1.00  0.00           H  
HETATM   60  H6  UNL     1       3.165   7.249   0.898  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.905   7.716   2.455  1.00  0.00           H  
HETATM   62  H8  UNL     1       6.129   6.970   1.681  1.00  0.00           H  
HETATM   63  H9  UNL     1       5.499   6.609   0.073  1.00  0.00           H  
HETATM   64  H10 UNL     1       4.781   5.268   2.751  1.00  0.00           H  
HETATM   65  H11 UNL     1       5.907   4.560   1.564  1.00  0.00           H  
HETATM   66  H12 UNL     1       2.912   4.864   1.530  1.00  0.00           H  
HETATM   67  H13 UNL     1       3.903   3.418   1.460  1.00  0.00           H  
HETATM   68  H14 UNL     1       4.872   3.842  -0.653  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.000   5.366  -0.921  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.747   2.571  -0.762  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.042   3.572  -2.171  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.774   3.561  -1.733  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.410   5.195  -1.678  1.00  0.00           H  
HETATM   74  H20 UNL     1       0.548   3.667   0.853  1.00  0.00           H  
HETATM   75  H21 UNL     1       1.069   5.448   0.674  1.00  0.00           H  
HETATM   76  H22 UNL     1      -0.708   5.793  -0.963  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.169   4.077  -0.757  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.217   6.169   1.524  1.00  0.00           H  
HETATM   79  H25 UNL     1      -2.626   5.534   0.564  1.00  0.00           H  
HETATM   80  H26 UNL     1      -2.189   3.280   1.244  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.766   3.755   2.242  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.243   5.123   3.664  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.685   4.586   2.732  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.775   2.750   4.291  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.389   3.366   4.774  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.874  -0.379   2.791  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.590  -1.404   3.607  1.00  0.00           H  
HETATM   88  H34 UNL     1      -3.544   0.222   1.049  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.453   0.524   2.212  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.257  -0.334   0.666  1.00  0.00           H  
HETATM   91  H37 UNL     1       0.575  -0.223   1.872  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.181  -3.715   2.166  1.00  0.00           H  
HETATM   93  H39 UNL     1       2.859  -4.059   1.795  1.00  0.00           H  
HETATM   94  H40 UNL     1       1.546  -4.390   0.613  1.00  0.00           H  
HETATM   95  H41 UNL     1      -0.446  -5.891   1.843  1.00  0.00           H  
HETATM   96  H42 UNL     1       2.128  -3.544   4.095  1.00  0.00           H  
HETATM   97  H43 UNL     1       0.140  -4.442   5.332  1.00  0.00           H  
HETATM   98  H44 UNL     1      -0.583  -2.284   4.731  1.00  0.00           H  
HETATM   99  H45 UNL     1       0.586  -1.915   6.532  1.00  0.00           H  
HETATM  100  H46 UNL     1       0.481  -0.082   4.279  1.00  0.00           H  
HETATM  101  H47 UNL     1       2.620  -0.781   2.820  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.803  -3.767  -0.988  1.00  0.00           H  
HETATM  103  H49 UNL     1      -5.279  -3.658   0.054  1.00  0.00           H  
HETATM  104  H50 UNL     1      -6.529  -2.296  -1.501  1.00  0.00           H  
HETATM  105  H51 UNL     1      -5.138  -2.124  -2.564  1.00  0.00           H  
HETATM  106  H52 UNL     1      -6.983  -3.471  -3.444  1.00  0.00           H  
HETATM  107  H53 UNL     1      -5.342  -4.102  -3.626  1.00  0.00           H  
HETATM  108  H54 UNL     1      -7.196  -5.759  -3.152  1.00  0.00           H  
HETATM  109  H55 UNL     1      -7.691  -4.872  -1.695  1.00  0.00           H  
HETATM  110  H56 UNL     1      -6.974  -6.876  -0.996  1.00  0.00           H  
HETATM  111  H57 UNL     1      -5.894  -5.669  -0.372  1.00  0.00           H  
HETATM  112  H58 UNL     1      -5.279  -7.786  -2.519  1.00  0.00           H  
HETATM  113  H59 UNL     1      -4.930  -7.781  -0.789  1.00  0.00           H  
HETATM  114  H60 UNL     1      -3.190  -6.093  -0.978  1.00  0.00           H  
HETATM  115  H61 UNL     1      -2.887  -7.577  -1.853  1.00  0.00           H  
HETATM  116  H62 UNL     1      -3.429  -6.284  -4.043  1.00  0.00           H  
HETATM  117  H63 UNL     1      -3.425  -4.778  -3.021  1.00  0.00           H  
HETATM  118  H64 UNL     1      -1.243  -6.788  -3.081  1.00  0.00           H  
HETATM  119  H65 UNL     1      -1.314  -5.238  -2.089  1.00  0.00           H  
HETATM  120  H66 UNL     1      -1.652  -3.925  -4.109  1.00  0.00           H  
HETATM  121  H67 UNL     1      -1.531  -5.438  -5.144  1.00  0.00           H  
HETATM  122  H68 UNL     1       0.706  -4.277  -3.385  1.00  0.00           H  
HETATM  123  H69 UNL     1       0.835  -5.715  -4.440  1.00  0.00           H  
HETATM  124  H70 UNL     1       0.028  -2.951  -5.490  1.00  0.00           H  
HETATM  125  H71 UNL     1       0.247  -4.467  -6.442  1.00  0.00           H  
HETATM  126  H72 UNL     1       2.451  -3.029  -4.865  1.00  0.00           H  
HETATM  127  H73 UNL     1       2.631  -4.545  -5.861  1.00  0.00           H  
HETATM  128  H74 UNL     1       1.761  -3.347  -7.869  1.00  0.00           H  
HETATM  129  H75 UNL     1       1.579  -1.844  -6.893  1.00  0.00           H  
HETATM  130  H76 UNL     1       3.647  -2.089  -8.351  1.00  0.00           H  
HETATM  131  H77 UNL     1       3.924  -1.661  -6.602  1.00  0.00           H  
HETATM  132  H78 UNL     1       4.206  -3.362  -7.191  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   86   87
CONECT   20   21   37   88
CONECT   21   22   89   90
CONECT   22   23
CONECT   23   24   35   91
CONECT   24   25
CONECT   25   26   31   92
CONECT   26   27   93   94
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   30   95
CONECT   31   32   33   96
CONECT   32   97
CONECT   33   34   35   98
CONECT   34   99
CONECT   35   36  100
CONECT   36  101
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  102  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49   50  120  121
CONECT   50   51  122  123
CONECT   51   52  124  125
CONECT   52   53  126  127
CONECT   53   54  128  129
CONECT   54  130  131  132
END

HMDB0041202
     RDKit          3D
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
132132  0  0  0  0  0  0  0  0999 V2000
    3.5975    9.9561    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    8.8522    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    7.5335    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    6.5583    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    5.1853    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    4.4846    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    4.3700   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    3.6850   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    4.2339   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    4.5180    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9642   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    5.2816    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    4.0981    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    4.3266    3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    3.0816    3.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    1.9213    3.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    2.1445    2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    0.6399    3.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.4965    3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.6507    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -0.4546    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -1.4712    2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.1656    2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -2.1742    1.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -3.4242    2.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -4.3869    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.0357    2.2737 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2116   -6.2306    3.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -6.8727    1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -6.6730    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -3.4483    3.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -4.5417    4.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -2.2386    4.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.1644    5.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -0.9836    3.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.9893    3.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -1.8261    0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.8557   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -0.7875   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -3.1875   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398   -2.9091   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -3.9726   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955   -5.1772   -2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -6.1649   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632   -7.0143   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -6.6393   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -5.8327   -3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -5.7506   -3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -4.9230   -4.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -4.7413   -4.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -3.8968   -5.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -3.6346   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.7881   -6.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.4548   -7.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   10.9145    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    9.8307    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   10.0341    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    8.6523   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    9.1498    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    7.2487    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    7.7156    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    6.9703    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    6.6092    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    5.2680    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.5603    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    4.8639    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.4178    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    3.8419   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    5.3662   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    2.5710   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.5725   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    3.5612   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    5.1952   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    3.6666    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    5.4485    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    5.7928   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    4.0768   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    6.1691    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    5.5337    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    3.2801    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    3.7552    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    5.1225    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    4.5856    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    2.7500    4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    3.3657    4.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -0.3788    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.4041    3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2217    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.5241    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.3340    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.2229    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -3.7151    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -4.0585    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -4.3897    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -5.8911    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -3.5438    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -4.4415    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.2835    4.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.9154    6.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.0816    4.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.7811    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -3.7666   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -3.6585    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285   -2.2962   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -2.1241   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -3.4708   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -4.1020   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -5.7585   -3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912   -4.8721   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -6.8758   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -5.6687   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -7.7863   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -7.7815   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -6.0933   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -7.5768   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -6.2835   -4.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -4.7784   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -6.7880   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -5.2376   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.9253   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -5.4378   -5.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -4.2765   -3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -5.7153   -4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -2.9511   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -4.4671   -6.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -3.0292   -4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -4.5450   -5.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -3.3469   -7.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.8436   -6.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -2.0888   -8.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -1.6608   -6.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -3.3618   -7.1906 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 20 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 35 23  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 21 89  1  0
 21 90  1  0
 23 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 30 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 35100  1  0
 36101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 52126  1  0
 52127  1  0
 53128  1  0
 53129  1  0
 54130  1  0
 54131  1  0
 54132  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₄₁H₇₈O₁₂S

Average Molecular Weight

795.116

Monoisotopic Molecular Weight

794.52139865

IUPAC Name

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

Traditional Name

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

CAS Registry Number

122991-48-4

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)

InChI Key

RVUUQPKXGDTQPG-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: HMDB0041202)

Cellular substructure

Extracellular (HMDB: HMDB0041202)
Membrane (HMDB: HMDB0041202)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041202)

Source

Endogenous

Endogenous (HMDB: HMDB0041202)

Plant

Plant (HMDB: HMDB0041202)

Animal

Animal (HMDB: HMDB0041202)

Exogenous

Food

Food (HMDB: HMDB0041202)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041202)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041202)

Cellular process

Cell signaling (HMDB: HMDB0041202)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041202)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041202)

Nutrient

Nutrient (HMDB: HMDB0041202)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041202)

Emulsifier (HMDB: HMDB0041202)

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	0.00078 g/L	ALOGPS
logP	5.26	ALOGPS
logP	9.94	ChemAxon
logS	-6	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	38	ChemAxon
Refractivity	208.51 m³·mol⁻¹	ChemAxon
Polarizability	95.01 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]+	295.006	31661259
DarkChem	[M-H]-	276.34	31661259
DeepCCS	[M+H]+	293.721	30932474
DeepCCS	[M-H]-	291.8	30932474
DeepCCS	[M-2H]-	325.043	30932474
DeepCCS	[M+Na]+	299.634	30932474
AllCCS	[M+H]+	291.5	32859911
AllCCS	[M+H-H2O]+	291.7	32859911
AllCCS	[M+NH4]+	291.4	32859911
AllCCS	[M+Na]+	291.3	32859911
AllCCS	[M-H]-	278.8	32859911
AllCCS	[M+Na-2H]-	283.6	32859911
AllCCS	[M+HCOO]-	288.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	6239.2	Standard polar	33892256
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	4923.0	Standard non polar	33892256
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	5610.8	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-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	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-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Positive-QTOF	splash10-002r-0051090600-6fc4df2672be39746816	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Positive-QTOF	splash10-002r-1186290300-1db1f485f90ced5549c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Positive-QTOF	splash10-03fs-0595056500-43bd6f1abb04c9f740d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Negative-QTOF	splash10-001i-9071020200-c345f4289ac06915c9be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Negative-QTOF	splash10-053r-8090010100-366bb702376c78cd6638	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Negative-QTOF	splash10-001i-9640000000-694d7ec7654ef34e97b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Positive-QTOF	splash10-0002-2133071900-4a46c87bcfa4f75d99ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Positive-QTOF	splash10-08gj-8096007500-de26b4026c8cd7f53b26	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Positive-QTOF	splash10-0006-9113001000-7ef3b3b2ab728364ab8c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 10V, Negative-QTOF	splash10-0a4l-1190210600-9643de3a8ff5fcc083bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 20V, Negative-QTOF	splash10-001i-9471080500-57e2913c8aabc4a98a77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol 40V, Negative-QTOF	splash10-053r-7293000000-dca5bb405a8f1b089cb1	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

FDB021101

KNApSAcK ID

C00056683

Chemspider ID

11655712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14463145

PDB ID

Not Available

ChEBI ID

143042

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-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol (HMDB0041202)

MOL for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D MOL for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D SDF for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D-SDF for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

PDB for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D PDB for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

SMILES for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

INCHI for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

Structure for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D Structure for HMDB0041202 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra