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 00:04:37 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038738

Secondary Accession Numbers

HMDB38738

Metabolite Identification

Common Name

Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]

Description

Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 05061310372D          

 35 36  0  0  0  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    5.7158    0.0000    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
    6.4302    0.4125    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   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  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  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  9  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  4  1  0  0  0  0
 31 14  1  0  0  0  0
 32 10  1  0  0  0  0
 32 21  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 21  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
M  END

HMDB0038738
     RDKit          3D
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]
 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.5160    1.3531   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.4486   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    0.8920   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -0.5662   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.4403   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.4859    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.0306    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.4252    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -1.9646    2.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.1527    2.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    0.4353    3.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761    1.7956    4.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -1.9611   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -1.0112   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -1.3191    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.7417   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.5384    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -0.0760    0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.9059   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.2694   -1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    0.8813   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    1.4133   -2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    1.7281   -3.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    0.6550   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    1.9103    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -0.2268    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.7006    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -1.4163    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -2.0250   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.5732   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    1.2341   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.2024   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    1.1631   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -1.0673   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.2698   -2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396    2.0773   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358    0.3001   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    1.5502   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.9403   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    2.5141   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    1.0769    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    1.4554    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -0.5446   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.8679    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -1.0575   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -2.4607   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.3760    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -3.1243    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.1701    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456   -0.1837    4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402    0.5363    3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    1.9303    3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    1.9290    5.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    2.6045    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.0108   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -1.4053   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1559    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.5148    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.8023   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    1.6613   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.6353   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    2.2826   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    1.6987   -4.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    0.1880   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    1.8739    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    0.3134    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -1.6795    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.1536    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -1.5046   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.2081   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    1.8848   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.0227   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    1.8623   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.9582   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -0.9787   -3.7795 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 28 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END

  Mrv0541 05061310372D          

 35 36  0  0  0  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    5.7158    0.0000    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
    6.4302    0.4125    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   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  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  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  9  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  4  1  0  0  0  0
 31 14  1  0  0  0  0
 32 10  1  0  0  0  0
 32 21  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 21  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038738

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3

> <INCHI_KEY>
QAIPLYVRKVVKMO-UHFFFAOYSA-N

> <FORMULA>
C22H40O13

> <MOLECULAR_WEIGHT>
512.5452

> <EXACT_MASS>
512.246891366

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
52.570830339147506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.5697468900000002

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432789975100903

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910550174170844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
116.13539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038738
     RDKit          3D
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]
 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.5160    1.3531   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.4486   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    0.8920   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -0.5662   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.4403   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.4859    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.0306    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.4252    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -1.9646    2.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.1527    2.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    0.4353    3.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761    1.7956    4.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -1.9611   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -1.0112   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -1.3191    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.7417   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.5384    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -0.0760    0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.9059   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.2694   -1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    0.8813   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    1.4133   -2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    1.7281   -3.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    0.6550   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    1.9103    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -0.2268    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.7006    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -1.4163    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -2.0250   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.5732   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    1.2341   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.2024   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    1.1631   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -1.0673   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.2698   -2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396    2.0773   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358    0.3001   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    1.5502   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.9403   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    2.5141   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    1.0769    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    1.4554    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -0.5446   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.8679    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -1.0575   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -2.4607   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.3760    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -3.1243    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.1701    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456   -0.1837    4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402    0.5363    3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    1.9303    3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    1.9290    5.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    2.6045    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.0108   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -1.4053   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1559    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.5148    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.8023   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    1.6613   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.6353   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    2.2826   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    1.6987   -4.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    0.1880   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    1.8739    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    0.3134    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -1.6795    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.1536    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -1.5046   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.2081   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    1.8848   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.0227   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    1.8623   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.9582   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -0.9787   -3.7795 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 28 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  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       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   0.770   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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   31                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8   11   14                                                       
CONECT    9   12   23                                                       
CONECT   10   13   32                                                       
CONECT   11    7    8   33                                                  
CONECT   12    9   15   34                                                  
CONECT   13   10   16   35                                                  
CONECT   14    8   24   31                                                  
CONECT   15   12   17   25                                                  
CONECT   16   13   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   28                                                  
CONECT   19   17   21   29                                                  
CONECT   20   18   22   30                                                  
CONECT   21   19   32   34                                                  
CONECT   22   20   33   35                                                  
CONECT   23    9                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31    4   14                                                       
CONECT   32   10   21                                                       
CONECT   33   11   22                                                       
CONECT   34   12   21                                                       
CONECT   35   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0038738
HETATM    1  C1  UNL     1      -5.516   1.353  -2.592  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.483   1.449  -1.519  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.014   0.892  -0.191  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.405  -0.566  -0.346  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.267  -1.440  -0.750  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.132  -1.486   0.199  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.391  -2.031   1.530  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.364  -1.425   2.428  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.453  -1.965   2.786  1.00  0.00           O  
HETATM   10  O2  UNL     1      -4.138  -0.153   2.973  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.072   0.435   3.842  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.576   1.796   4.273  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.952  -1.961  -0.384  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.953  -1.011  -0.519  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.144  -1.319   0.313  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.325  -0.742  -0.174  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.288  -0.538   0.970  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.525  -0.076   0.654  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.288  -0.906  -0.138  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.762  -0.269  -1.248  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.491   0.881  -0.960  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.063   1.413  -2.257  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.075   1.728  -3.174  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.635   0.655  -0.019  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.083   1.910   0.408  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.288  -0.227   1.160  1.00  0.00           C  
HETATM   27  O9  UNL     1       7.487  -0.701   1.686  1.00  0.00           O  
HETATM   28  C19 UNL     1       5.517  -1.416   0.620  1.00  0.00           C  
HETATM   29  O10 UNL     1       6.338  -2.025  -0.330  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.990   0.573  -0.876  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.175   1.234  -1.137  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.337   0.202  -2.187  1.00  0.00           C  
HETATM   33  O12 UNL     1      -0.578   1.163  -2.610  1.00  0.00           O  
HETATM   34  C22 UNL     1      -0.448  -1.067  -1.932  1.00  0.00           C  
HETATM   35  O13 UNL     1      -1.432  -1.270  -2.887  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.340   2.077  -3.403  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.536   0.300  -2.949  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.513   1.550  -2.112  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.568   0.940  -1.815  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.237   2.514  -1.299  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.282   1.077   0.595  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.936   1.455   0.060  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.189  -0.545  -1.177  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.968  -0.868   0.532  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.887  -1.058  -1.746  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.711  -2.461  -0.940  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.872  -0.376   0.378  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.738  -3.124   1.423  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.459  -2.170   2.149  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.246  -0.184   4.768  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.040   0.536   3.339  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.513   1.930   3.924  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.641   1.929   5.354  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.200   2.604   3.804  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.267  -0.011  -0.170  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.800  -1.405  -0.906  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.766   0.156   1.691  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.303  -1.515   1.522  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.728  -1.802  -0.417  1.00  0.00           H  
HETATM   60  H25 UNL     1       4.815   1.661  -0.510  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.716   0.635  -2.701  1.00  0.00           H  
HETATM   62  H27 UNL     1       6.724   2.283  -2.033  1.00  0.00           H  
HETATM   63  H28 UNL     1       5.465   1.699  -4.062  1.00  0.00           H  
HETATM   64  H29 UNL     1       7.488   0.188  -0.544  1.00  0.00           H  
HETATM   65  H30 UNL     1       7.683   1.874   1.171  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.719   0.313   1.944  1.00  0.00           H  
HETATM   67  H32 UNL     1       7.434  -1.679   1.831  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.274  -2.154   1.382  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.438  -1.505  -1.156  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.320   1.208  -0.246  1.00  0.00           H  
HETATM   71  H36 UNL     1       2.365   1.885  -0.432  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.042   0.023  -2.996  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.631   1.862  -1.910  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.232  -1.958  -2.034  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.181  -0.979  -3.779  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   13   47
CONECT    7    8   48   49
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   50   51
CONECT   12   52   53   54
CONECT   13   14
CONECT   14   15   34   55
CONECT   15   16
CONECT   16   17   30   56
CONECT   17   18   57   58
CONECT   18   19
CONECT   19   20   28   59
CONECT   20   21
CONECT   21   22   24   60
CONECT   22   23   61   62
CONECT   23   63
CONECT   24   25   26   64
CONECT   25   65
CONECT   26   27   28   66
CONECT   27   67
CONECT   28   29   68
CONECT   29   69
CONECT   30   31   32   70
CONECT   31   71
CONECT   32   33   34   72
CONECT   33   73
CONECT   34   35   74
CONECT   35   75
END

HMDB0038738
     RDKit          3D
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]
 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.5160    1.3531   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.4486   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    0.8920   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -0.5662   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.4403   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.4859    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.0306    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.4252    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -1.9646    2.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.1527    2.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    0.4353    3.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761    1.7956    4.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -1.9611   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -1.0112   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -1.3191    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.7417   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.5384    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -0.0760    0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.9059   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.2694   -1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    0.8813   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    1.4133   -2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    1.7281   -3.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    0.6550   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    1.9103    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -0.2268    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.7006    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -1.4163    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -2.0250   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.5732   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    1.2341   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.2024   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    1.1631   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -1.0673   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.2698   -2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396    2.0773   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358    0.3001   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    1.5502   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.9403   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    2.5141   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    1.0769    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    1.4554    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -0.5446   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.8679    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -1.0575   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -2.4607   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.3760    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -3.1243    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.1701    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456   -0.1837    4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402    0.5363    3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    1.9303    3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    1.9290    5.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    2.6045    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.0108   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -1.4053   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1559    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.5148    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.8023   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    1.6613   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.6353   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    2.2826   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    1.6987   -4.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    0.1880   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    1.8739    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    0.3134    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -1.6795    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.1536    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -1.5046   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.2081   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    1.8848   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.0227   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    1.8623   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.9582   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -0.9787   -3.7795 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 28 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl 3-hydroxyoctanoic acid O-[glucosyl-(1->6)-glucoside]	Generator
Ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoic acid	Generator

Chemical Formula

C₂₂H₄₀O₁₃

Average Molecular Weight

512.5452

Monoisotopic Molecular Weight

512.246891366

IUPAC Name

ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate

Traditional Name

ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3

InChI Key

QAIPLYVRKVVKMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038738)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038738)

Source

Endogenous

Endogenous (HMDB: HMDB0038738)

Plant

Plant (HMDB: HMDB0038738)

Animal

Animal (HMDB: HMDB0038738)

Exogenous

Food

Food (HMDB: HMDB0038738)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038738)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038738)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038738)

Lipid metabolism pathway (HMDB: HMDB0038738)

Biochemical process

Lipid transport (HMDB: HMDB0038738)

Role

Biological role

Energy source (HMDB: HMDB0038738)

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	16 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-1.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	116.14 m³·mol⁻¹	ChemAxon
Polarizability	52.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.135	31661259
DarkChem	[M-H]-	212.999	31661259
DeepCCS	[M+H]+	219.751	30932474
DeepCCS	[M-H]-	217.104	30932474
DeepCCS	[M-2H]-	252.15	30932474
DeepCCS	[M+Na]+	228.317	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.5	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	217.9	32859911
AllCCS	[M+Na-2H]-	219.3	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	3338.8	Standard polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	3742.6	Standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	3749.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	3841.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3830.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3790.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3827.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3854.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3814.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3852.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3797.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #10	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3756.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #11	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3803.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #12	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3789.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #13	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3749.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #14	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3703.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #15	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3739.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #16	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3799.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #17	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3744.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #18	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3794.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #19	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3799.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3723.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #20	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3789.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #21	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3790.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3789.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3793.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3727.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3779.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3779.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #8	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3788.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TMS,isomer #9	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3808.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3656.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #10	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3665.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #11	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3617.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #12	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3657.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #13	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3632.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #14	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3637.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #15	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3635.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #16	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3686.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #17	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3654.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #18	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3606.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #19	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3646.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3670.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #20	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3671.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #21	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3629.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #22	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3665.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #23	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3671.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #24	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3670.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #25	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3667.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #26	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3660.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #27	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3610.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #28	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3653.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #29	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3603.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3669.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #30	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3610.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #31	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3599.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #32	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3646.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #33	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3649.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #34	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3645.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #35	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3682.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3619.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3660.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3658.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3612.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #8	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3579.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TMS,isomer #9	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3604.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3652.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #10	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3565.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #11	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3568.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #12	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3536.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #13	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3565.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #14	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3516.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #15	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3524.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #16	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3516.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #17	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3552.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #18	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3566.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #19	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3559.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3568.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #20	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3568.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #21	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3560.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #22	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3526.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #23	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3558.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #24	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3522.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #25	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3525.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #26	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3524.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #27	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3537.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #28	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3540.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #29	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3542.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3537.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #30	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3579.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #31	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3529.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #32	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3531.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #33	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3533.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #34	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3523.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #35	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3558.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3564.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3623.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3579.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3616.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #8	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3558.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],4TMS,isomer #9	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3573.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3580.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #10	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3514.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #11	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3496.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #12	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3494.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #13	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3492.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #14	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3485.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #15	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3504.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #16	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3488.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #17	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3484.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #18	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3482.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #19	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3481.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3561.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #20	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3486.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #21	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3480.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3571.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3496.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3494.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3491.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3554.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #8	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3564.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],5TMS,isomer #9	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3548.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TBDMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	4049.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TBDMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4070.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TBDMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4026.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TBDMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4052.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TBDMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4080.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TBDMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4051.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],1TBDMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4076.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4175.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #10	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4164.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #11	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4197.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #12	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4176.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #13	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4144.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #14	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4123.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #15	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4132.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #16	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4176.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #17	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4134.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #18	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4169.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #19	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4203.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4124.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #20	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4203.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #21	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4211.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4166.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4175.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4128.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4167.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4171.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #8	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4176.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],2TBDMS,isomer #9	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4207.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #1	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4267.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #10	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4260.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #11	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4244.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #12	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4253.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #13	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4260.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #14	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4253.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #15	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4259.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #16	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4309.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #17	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4294.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #18	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4293.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #19	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4290.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #2	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4276.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #20	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4299.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #21	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4290.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #22	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4296.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #23	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4326.1	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #24	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4317.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #25	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4327.6	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #26	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4307.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #27	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4298.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #28	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4304.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #29	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4300.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #3	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4273.2	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #30	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4284.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #31	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4295.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #32	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4302.7	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #33	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4295.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #34	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4303.9	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #35	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4346.5	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #4	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4260.8	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #5	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4267.3	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #6	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4268.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #7	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4251.0	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #8	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4257.4	Semi standard non polar	33892256
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside],3TBDMS,isomer #9	CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4235.7	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 - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kg-3401900000-cabc6ea1c86794f72c3a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] GC-MS (2 TMS) - 70eV, Positive	splash10-00ku-3313139000-516e98c0193810e02333	2017-10-06	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 - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-01w1-1901420000-062de7dd0c517e770ba8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0079-2901000000-de834c97953b44a6a89a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-01w0-5900000000-7fede9c9363ae65060d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-03y0-3912330000-85c2bf957a3a8a5124bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-000l-3900100000-c93796d13452737ca4c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-000i-5900000000-19c53c7741ea42c41d0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-03dj-7916780000-ec47c1a1ab2956cf13dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0002-7912110000-25b5ccd1e0c39c34debe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0a4m-9410100000-324aa80e3bea416fd350	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-02t9-1001930000-7352d2039f5b724daa0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-08g3-9113840000-34bece0c317203d7259f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0btd-9411100000-ec14ab44753da9208a87	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018149

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

73981596

PDB ID

Not Available

ChEBI ID

168026

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 ]
(). 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 Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] (HMDB0038738)

MOL for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

3D MOL for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

3D SDF for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

3D-SDF for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

PDB for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

3D PDB for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

SMILES for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

INCHI for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

Structure for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

3D Structure for HMDB0038738 (Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra