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

2012-09-11 19:46:20 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034843

Secondary Accession Numbers

HMDB34843

Metabolite Identification

Common Name

Acteoside

Description

Acteoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Acteoside.

Structure

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

  Mrv0541 05061308052D          

 44 47  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  1  0  0  0  0
 30 12  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  9  1  0  0  0  0
 40 28  1  0  0  0  0
 41 13  1  0  0  0  0
 41 29  1  0  0  0  0
 42 20  1  0  0  0  0
 42 28  1  0  0  0  0
 43 21  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 44 29  1  0  0  0  0
M  END

HMDB0034843
     RDKit          3D
Acteoside
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.2283    4.2405    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    4.4005    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    3.3810    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    3.2684    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    2.2293   -0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    1.1516   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.0061   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.5044    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6501   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -0.6019   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -1.7074   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -2.9453   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -2.7376    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -2.3811    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -2.1992    2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -2.3635    2.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -2.1906    4.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -2.7252    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8876    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -2.9099    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    0.1943   -2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -0.0423   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.3152   -3.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.4821   -4.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.7159   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.1034   -1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    0.1472   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.1901   -1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356   -0.7806   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -1.8646   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.8622    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -3.9618    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -4.9210    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -4.8316    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -5.8194    2.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005   -3.7357    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7662   -3.5875    0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -2.7711    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    4.6167   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    5.2949    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    5.5086   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.8317   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    5.7486    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    6.5756    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    5.1473    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    4.1183    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    3.3725    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    4.2618    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    3.1511    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.3600    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -0.7301    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.7859   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -1.6718   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.9852   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5032   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -3.8079   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -3.2097   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -2.2577    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.9224    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -2.3155    4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -3.1491    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -3.1851   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -1.1374   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.0773   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.3844   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.4297   -4.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    1.5950   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -0.5965   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -2.0150    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -4.0671    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -5.8008    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7202   -5.8581    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4212   -4.2428    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080   -1.9336   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    4.5452   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    5.7953   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    6.4485   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    5.0949   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    6.2605    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    7.1748    0.7345 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 25  6  1  0
 38 31  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END

  Mrv0541 05061308052D          

 44 47  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  1  0  0  0  0
 30 12  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  9  1  0  0  0  0
 40 28  1  0  0  0  0
 41 13  1  0  0  0  0
 41 29  1  0  0  0  0
 42 20  1  0  0  0  0
 42 28  1  0  0  0  0
 43 21  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 44 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034843

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+

> <INCHI_KEY>
FBSKJMQYURKNSU-QPJJXVBHSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.5871

> <EXACT_MASS>
624.205420482

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
61.689346391451245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643141763562685

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010190895814455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608994768

> <JCHEM_POLAR_SURFACE_AREA>
245.2899999999999

> <JCHEM_REFRACTIVITY>
148.40310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
verbascoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034843
     RDKit          3D
Acteoside
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.2283    4.2405    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    4.4005    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    3.3810    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    3.2684    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    2.2293   -0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    1.1516   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.0061   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.5044    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6501   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -0.6019   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -1.7074   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -2.9453   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -2.7376    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -2.3811    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -2.1992    2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -2.3635    2.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -2.1906    4.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -2.7252    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8876    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -2.9099    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    0.1943   -2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -0.0423   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.3152   -3.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.4821   -4.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.7159   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.1034   -1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    0.1472   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.1901   -1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356   -0.7806   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -1.8646   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.8622    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -3.9618    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -4.9210    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -4.8316    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -5.8194    2.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005   -3.7357    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7662   -3.5875    0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -2.7711    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    4.6167   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    5.2949    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    5.5086   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.8317   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    5.7486    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    6.5756    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    5.1473    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    4.1183    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    3.3725    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    4.2618    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    3.1511    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.3600    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -0.7301    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.7859   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -1.6718   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.9852   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5032   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -3.8079   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -3.2097   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -2.2577    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.9224    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -2.3155    4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -3.1491    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -3.1851   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -1.1374   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.0773   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.3844   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.4297   -4.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    1.5950   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -0.5965   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -2.0150    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -4.0671    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -5.8008    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7202   -5.8581    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4212   -4.2428    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080   -1.9336   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    4.5452   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    5.7953   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    6.4485   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    5.0949   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    6.2605    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    7.1748    0.7345 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 25  6  1  0
 38 31  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  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 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    5   14                                                       
CONECT    3    6   15                                                       
CONECT    4    7   14                                                       
CONECT    5    2   16                                                       
CONECT    6    3   17                                                       
CONECT    7    4   21                                                       
CONECT    8    9   15                                                       
CONECT    9    8   40                                                       
CONECT   10   14   18                                                       
CONECT   11   15   19                                                       
CONECT   12   20   30                                                       
CONECT   13    1   22   41                                                  
CONECT   14    2    4   10                                                  
CONECT   15    3    8   11                                                  
CONECT   16    5   18   31                                                  
CONECT   17    6   19   32                                                  
CONECT   18   10   16   33                                                  
CONECT   19   11   17   34                                                  
CONECT   20   12   26   42                                                  
CONECT   21    7   35   43                                                  
CONECT   22   13   23   36                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   29   38                                                  
CONECT   25   27   28   39                                                  
CONECT   26   20   27   43                                                  
CONECT   27   25   26   44                                                  
CONECT   28   25   40   42                                                  
CONECT   29   24   41   44                                                  
CONECT   30   12                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40    9   28                                                       
CONECT   41   13   29                                                       
CONECT   42   20   28                                                       
CONECT   43   21   26                                                       
CONECT   44   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0034843
HETATM    1  C1  UNL     1       3.228   4.241   2.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.954   4.400   1.544  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.862   3.381   0.596  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.548   3.268   0.108  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.525   2.229  -0.763  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.235   1.152  -0.498  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.690  -0.006  -0.158  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.794   0.504   0.585  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.251  -0.650  -1.371  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.621  -0.602  -1.390  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.280  -1.707  -1.814  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.104  -2.945  -1.003  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.636  -2.738   0.364  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.832  -2.381   1.428  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.444  -2.199   2.670  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.792  -2.364   2.849  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.428  -2.191   4.066  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.573  -2.725   1.747  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.935  -2.888   1.945  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.000  -2.910   0.519  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.845   0.194  -2.478  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.528  -0.042  -2.567  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.023   0.315  -3.924  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.341  -0.482  -4.850  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.252   0.716  -1.442  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.277  -0.103  -1.010  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.627   0.147  -1.216  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.917   1.190  -1.837  1.00  0.00           O  
HETATM   29  C19 UNL     1      -4.636  -0.781  -0.721  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.267  -1.865  -0.068  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.177  -2.862   0.473  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.696  -3.962   1.146  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.532  -4.921   1.668  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.922  -4.832   1.543  1.00  0.00           C  
HETATM   35  O11 UNL     1      -7.734  -5.819   2.082  1.00  0.00           O  
HETATM   36  C25 UNL     1      -7.400  -3.736   0.872  1.00  0.00           C  
HETATM   37  O12 UNL     1      -8.766  -3.587   0.713  1.00  0.00           O  
HETATM   38  C26 UNL     1      -6.551  -2.771   0.347  1.00  0.00           C  
HETATM   39  C27 UNL     1       0.202   4.617  -0.488  1.00  0.00           C  
HETATM   40  O13 UNL     1      -0.745   5.295   0.282  1.00  0.00           O  
HETATM   41  C28 UNL     1       1.437   5.509  -0.569  1.00  0.00           C  
HETATM   42  O14 UNL     1       2.460   4.832  -1.216  1.00  0.00           O  
HETATM   43  C29 UNL     1       1.885   5.749   0.864  1.00  0.00           C  
HETATM   44  O15 UNL     1       0.926   6.576   1.455  1.00  0.00           O  
HETATM   45  H1  UNL     1       3.885   5.147   2.171  1.00  0.00           H  
HETATM   46  H2  UNL     1       3.038   4.118   3.417  1.00  0.00           H  
HETATM   47  H3  UNL     1       3.803   3.373   1.944  1.00  0.00           H  
HETATM   48  H4  UNL     1       1.106   4.262   2.263  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.084   3.151   1.008  1.00  0.00           H  
HETATM   50  H6  UNL     1      -0.748   1.360   0.495  1.00  0.00           H  
HETATM   51  H7  UNL     1       0.166  -0.730   0.515  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.513   0.786  -0.027  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.876  -1.672  -1.611  1.00  0.00           H  
HETATM   54  H10 UNL     1       3.030  -1.985  -2.876  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.401  -1.503  -1.844  1.00  0.00           H  
HETATM   56  H12 UNL     1       3.668  -3.808  -1.440  1.00  0.00           H  
HETATM   57  H13 UNL     1       2.021  -3.210  -0.920  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.775  -2.258   1.294  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.811  -1.922   3.486  1.00  0.00           H  
HETATM   60  H16 UNL     1       6.411  -2.315   4.173  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.533  -3.149   1.171  1.00  0.00           H  
HETATM   62  H18 UNL     1       5.592  -3.185  -0.321  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.671  -1.137  -2.416  1.00  0.00           H  
HETATM   64  H20 UNL     1      -2.126   0.077  -3.982  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.835   1.384  -4.124  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.591  -1.430  -4.634  1.00  0.00           H  
HETATM   67  H23 UNL     1      -1.704   1.595  -1.959  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.695  -0.597  -0.879  1.00  0.00           H  
HETATM   69  H25 UNL     1      -3.207  -2.015   0.070  1.00  0.00           H  
HETATM   70  H26 UNL     1      -3.629  -4.067   1.262  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.168  -5.801   2.206  1.00  0.00           H  
HETATM   72  H28 UNL     1      -8.720  -5.858   2.054  1.00  0.00           H  
HETATM   73  H29 UNL     1      -9.421  -4.243   1.066  1.00  0.00           H  
HETATM   74  H30 UNL     1      -7.008  -1.934  -0.169  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.195   4.545  -1.510  1.00  0.00           H  
HETATM   76  H32 UNL     1      -1.403   5.795  -0.293  1.00  0.00           H  
HETATM   77  H33 UNL     1       1.139   6.448  -1.066  1.00  0.00           H  
HETATM   78  H34 UNL     1       3.366   5.095  -0.873  1.00  0.00           H  
HETATM   79  H35 UNL     1       2.864   6.261   0.817  1.00  0.00           H  
HETATM   80  H36 UNL     1       0.579   7.175   0.734  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   43   48
CONECT    3    4
CONECT    4    5   39   49
CONECT    5    6
CONECT    6    7   25   50
CONECT    7    8    9   51
CONECT    8   52
CONECT    9   10   21   53
CONECT   10   11
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   14   20
CONECT   14   15   58
CONECT   15   16   16   59
CONECT   16   17   18
CONECT   17   60
CONECT   18   19   20   20
CONECT   19   61
CONECT   20   62
CONECT   21   22
CONECT   22   23   25   63
CONECT   23   24   64   65
CONECT   24   66
CONECT   25   26   67
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   68
CONECT   30   31   69
CONECT   31   32   32   38
CONECT   32   33   70
CONECT   33   34   34   71
CONECT   34   35   36
CONECT   35   72
CONECT   36   37   38   38
CONECT   37   73
CONECT   38   74
CONECT   39   40   41   75
CONECT   40   76
CONECT   41   42   43   77
CONECT   42   78
CONECT   43   44   79
CONECT   44   80
END

HMDB0034843
     RDKit          3D
Acteoside
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.2283    4.2405    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    4.4005    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    3.3810    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    3.2684    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    2.2293   -0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    1.1516   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.0061   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.5044    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6501   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -0.6019   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -1.7074   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -2.9453   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -2.7376    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -2.3811    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -2.1992    2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -2.3635    2.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -2.1906    4.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -2.7252    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8876    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -2.9099    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    0.1943   -2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -0.0423   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.3152   -3.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.4821   -4.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.7159   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.1034   -1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    0.1472   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.1901   -1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356   -0.7806   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -1.8646   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.8622    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -3.9618    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -4.9210    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -4.8316    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -5.8194    2.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005   -3.7357    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7662   -3.5875    0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -2.7711    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    4.6167   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    5.2949    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    5.5086   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.8317   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    5.7486    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    6.5756    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    5.1473    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    4.1183    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    3.3725    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    4.2618    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    3.1511    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.3600    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -0.7301    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.7859   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -1.6718   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.9852   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5032   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -3.8079   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -3.2097   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -2.2577    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.9224    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -2.3155    4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -3.1491    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -3.1851   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -1.1374   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.0773   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.3844   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.4297   -4.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    1.5950   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -0.5965   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -2.0150    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -4.0671    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -5.8008    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7202   -5.8581    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4212   -4.2428    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080   -1.9336   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    4.5452   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    5.7953   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    6.4485   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    5.0949   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    6.2605    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    7.1748    0.7345 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 25  6  1  0
 38 31  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kusaginin	HMDB
Verbascoside	HMDB
6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator
Acteoside	MeSH

Chemical Formula

C₂₉H₃₆O₁₅

Average Molecular Weight

624.5871

Monoisotopic Molecular Weight

624.205420482

IUPAC Name

6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

verbascoside

CAS Registry Number

61276-17-3

SMILES

CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+

InChI Key

FBSKJMQYURKNSU-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034843)
Cytoplasm (HMDB: HMDB0034843)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034843)

Source

Exogenous

Exogenous (HMDB: HMDB0034843)

Food

Food (HMDB: HMDB0034843)

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)

Herb

Lemon verbena (FooDB: FOOD00010)
Common verbena (FooDB: FOOD00196)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034843)
Cucurbitaceae (HMDB: HMDB0034843)

Process

Not Available

Role

Industrial applicationBiological role

Modulator

Inhibitor

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0034843)
EC 2.7.11.13 (protein kinase C) inhibitor (HMDB: HMDB0034843)

Enzyme inhibitor

Lipoxygenase inhibitor (HMDB: HMDB0034843)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	908.84 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	82.99 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.077 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	61.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.125	30932474
DeepCCS	[M-H]-	235.147	30932474
DeepCCS	[M-2H]-	268.386	30932474
DeepCCS	[M+Na]+	243.037	30932474
AllCCS	[M+H]+	236.7	32859911
AllCCS	[M+H-H2O]+	235.8	32859911
AllCCS	[M+NH4]+	237.5	32859911
AllCCS	[M+Na]+	237.7	32859911
AllCCS	[M-H]-	224.6	32859911
AllCCS	[M+Na-2H]-	227.2	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acteoside	CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6731.1	Standard polar	33892256
Acteoside	CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5200.9	Standard non polar	33892256
Acteoside	CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5538.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acteoside,1TMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5488.1	Semi standard non polar	33892256
Acteoside,1TMS,isomer #2	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5453.8	Semi standard non polar	33892256
Acteoside,1TMS,isomer #3	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5449.5	Semi standard non polar	33892256
Acteoside,1TMS,isomer #4	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5498.2	Semi standard non polar	33892256
Acteoside,1TMS,isomer #5	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5494.1	Semi standard non polar	33892256
Acteoside,1TMS,isomer #6	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	5475.2	Semi standard non polar	33892256
Acteoside,1TMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5466.5	Semi standard non polar	33892256
Acteoside,1TMS,isomer #8	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5461.9	Semi standard non polar	33892256
Acteoside,1TMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5480.0	Semi standard non polar	33892256
Acteoside,2TMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5398.7	Semi standard non polar	33892256
Acteoside,2TMS,isomer #10	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5390.7	Semi standard non polar	33892256
Acteoside,2TMS,isomer #11	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	5297.9	Semi standard non polar	33892256
Acteoside,2TMS,isomer #12	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5309.2	Semi standard non polar	33892256
Acteoside,2TMS,isomer #13	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5323.6	Semi standard non polar	33892256
Acteoside,2TMS,isomer #14	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5305.7	Semi standard non polar	33892256
Acteoside,2TMS,isomer #15	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5348.2	Semi standard non polar	33892256
Acteoside,2TMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5389.8	Semi standard non polar	33892256
Acteoside,2TMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	5299.7	Semi standard non polar	33892256
Acteoside,2TMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5308.7	Semi standard non polar	33892256
Acteoside,2TMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5324.5	Semi standard non polar	33892256
Acteoside,2TMS,isomer #2	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5420.6	Semi standard non polar	33892256
Acteoside,2TMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5306.5	Semi standard non polar	33892256
Acteoside,2TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5345.9	Semi standard non polar	33892256
Acteoside,2TMS,isomer #22	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	5418.4	Semi standard non polar	33892256
Acteoside,2TMS,isomer #23	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5439.0	Semi standard non polar	33892256
Acteoside,2TMS,isomer #24	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5425.1	Semi standard non polar	33892256
Acteoside,2TMS,isomer #25	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5411.6	Semi standard non polar	33892256
Acteoside,2TMS,isomer #26	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5445.3	Semi standard non polar	33892256
Acteoside,2TMS,isomer #27	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5420.3	Semi standard non polar	33892256
Acteoside,2TMS,isomer #28	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	5366.6	Semi standard non polar	33892256
Acteoside,2TMS,isomer #29	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	5347.7	Semi standard non polar	33892256
Acteoside,2TMS,isomer #3	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5481.5	Semi standard non polar	33892256
Acteoside,2TMS,isomer #30	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	5388.2	Semi standard non polar	33892256
Acteoside,2TMS,isomer #31	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5348.9	Semi standard non polar	33892256
Acteoside,2TMS,isomer #32	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5327.8	Semi standard non polar	33892256
Acteoside,2TMS,isomer #33	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5370.1	Semi standard non polar	33892256
Acteoside,2TMS,isomer #34	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5375.5	Semi standard non polar	33892256
Acteoside,2TMS,isomer #35	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5383.1	Semi standard non polar	33892256
Acteoside,2TMS,isomer #36	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5384.1	Semi standard non polar	33892256
Acteoside,2TMS,isomer #4	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5369.1	Semi standard non polar	33892256
Acteoside,2TMS,isomer #5	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5373.0	Semi standard non polar	33892256
Acteoside,2TMS,isomer #6	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5410.2	Semi standard non polar	33892256
Acteoside,2TMS,isomer #7	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5397.9	Semi standard non polar	33892256
Acteoside,2TMS,isomer #8	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5428.3	Semi standard non polar	33892256
Acteoside,2TMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5365.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5328.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #10	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5185.3	Semi standard non polar	33892256
Acteoside,3TMS,isomer #11	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5243.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #12	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5227.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #13	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5279.2	Semi standard non polar	33892256
Acteoside,3TMS,isomer #14	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5307.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #15	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5316.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #16	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5356.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #17	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5345.6	Semi standard non polar	33892256
Acteoside,3TMS,isomer #18	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5388.3	Semi standard non polar	33892256
Acteoside,3TMS,isomer #19	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5264.4	Semi standard non polar	33892256
Acteoside,3TMS,isomer #2	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5338.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #20	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5192.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #21	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5179.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #22	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5231.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #23	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5199.1	Semi standard non polar	33892256
Acteoside,3TMS,isomer #24	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5184.3	Semi standard non polar	33892256
Acteoside,3TMS,isomer #25	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5239.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #26	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5243.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #27	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5269.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #28	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5263.2	Semi standard non polar	33892256
Acteoside,3TMS,isomer #29	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5273.3	Semi standard non polar	33892256
Acteoside,3TMS,isomer #3	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5172.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #30	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	5182.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #31	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5193.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #32	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5218.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #33	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5184.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #34	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5250.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #35	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	5182.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #36	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5195.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #37	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5224.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #38	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5197.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #39	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5257.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #4	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5180.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #40	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5205.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #41	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5127.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #42	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5107.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #43	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5157.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #44	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	5138.2	Semi standard non polar	33892256
Acteoside,3TMS,isomer #45	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	5120.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #46	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	5168.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #47	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5170.1	Semi standard non polar	33892256
Acteoside,3TMS,isomer #48	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5193.4	Semi standard non polar	33892256
Acteoside,3TMS,isomer #49	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5178.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #5	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5230.1	Semi standard non polar	33892256
Acteoside,3TMS,isomer #50	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	5172.1	Semi standard non polar	33892256
Acteoside,3TMS,isomer #51	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5185.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #52	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5217.1	Semi standard non polar	33892256
Acteoside,3TMS,isomer #53	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5187.4	Semi standard non polar	33892256
Acteoside,3TMS,isomer #54	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5246.2	Semi standard non polar	33892256
Acteoside,3TMS,isomer #55	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5205.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #56	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5124.2	Semi standard non polar	33892256
Acteoside,3TMS,isomer #57	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5101.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #58	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5153.4	Semi standard non polar	33892256
Acteoside,3TMS,isomer #59	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	5134.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #6	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5213.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #60	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	5114.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #61	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	5164.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #62	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5169.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #63	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5191.2	Semi standard non polar	33892256
Acteoside,3TMS,isomer #64	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5174.2	Semi standard non polar	33892256
Acteoside,3TMS,isomer #65	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5346.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #66	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	5254.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #67	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	5225.1	Semi standard non polar	33892256
Acteoside,3TMS,isomer #68	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	5285.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #69	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	5280.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #7	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5265.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #70	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	5248.3	Semi standard non polar	33892256
Acteoside,3TMS,isomer #71	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	5307.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #72	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5284.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #73	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5308.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #74	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5299.4	Semi standard non polar	33892256
Acteoside,3TMS,isomer #75	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	5280.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #76	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	5245.0	Semi standard non polar	33892256
Acteoside,3TMS,isomer #77	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	5310.1	Semi standard non polar	33892256
Acteoside,3TMS,isomer #78	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5214.7	Semi standard non polar	33892256
Acteoside,3TMS,isomer #79	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5236.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #8	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5356.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #80	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5219.5	Semi standard non polar	33892256
Acteoside,3TMS,isomer #81	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5198.9	Semi standard non polar	33892256
Acteoside,3TMS,isomer #82	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5225.8	Semi standard non polar	33892256
Acteoside,3TMS,isomer #83	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5209.4	Semi standard non polar	33892256
Acteoside,3TMS,isomer #84	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5258.3	Semi standard non polar	33892256
Acteoside,3TMS,isomer #9	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5177.9	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5724.8	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #2	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5681.5	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #3	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5677.4	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #4	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5718.4	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #5	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	5721.0	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #6	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	5700.3	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5694.8	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #8	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5685.9	Semi standard non polar	33892256
Acteoside,1TBDMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5718.6	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5802.4	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #10	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5791.2	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #11	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	5738.6	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #12	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	5738.3	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #13	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5713.6	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #14	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5713.0	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #15	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5753.8	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5796.2	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	5743.8	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	5744.0	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5718.2	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #2	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5813.7	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5716.9	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5757.0	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #22	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	5818.5	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #23	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	5832.3	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #24	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5785.4	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #25	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5775.3	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #26	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5820.0	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #27	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	5839.8	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #28	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5755.7	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #29	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5755.3	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #3	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5860.4	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #30	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5793.8	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #31	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5742.3	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #32	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5741.2	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #33	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5781.2	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #34	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5737.9	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #35	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5751.6	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #36	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5749.9	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #4	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5776.5	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #5	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5774.5	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #6	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5769.2	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #7	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5760.9	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #8	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5806.1	Semi standard non polar	33892256
Acteoside,2TBDMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5784.2	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 - Acteoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c01-8920533000-c097428fe1e65a0969d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (1 TMS) - 70eV, Positive	splash10-00gv-9700035000-c5b8ef4573cf92ca120f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acteoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	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 - Acteoside 10V, Positive-QTOF	splash10-06vi-0610905000-d3e010321fe0d919d876	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 20V, Positive-QTOF	splash10-08g0-0902400000-dd983ed069c1287efa62	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 40V, Positive-QTOF	splash10-07vs-0936300000-3704d6fa7e12bff5166c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 10V, Negative-QTOF	splash10-024i-1711907000-8d66cf1f56e75f6558ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 20V, Negative-QTOF	splash10-01ta-1931400000-86ecba3eeab93093ef6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 40V, Negative-QTOF	splash10-01t9-2912000000-635e9beb27d765412134	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 10V, Positive-QTOF	splash10-0570-0901305000-40ef60910d55528838e9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 20V, Positive-QTOF	splash10-03dr-0901400000-fe1d9b802f028f7ea31c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 40V, Positive-QTOF	splash10-014i-3900000000-bc1225604dad02608b43	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 10V, Negative-QTOF	splash10-00b9-0900326000-747bb65451dcebe8e624	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 20V, Negative-QTOF	splash10-052k-2932361000-4483352c20c5b4367f6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acteoside 40V, Negative-QTOF	splash10-000i-1921010000-240b10f30c5ca197eb79	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Verbascoside

METLIN ID

Not Available

PubChem Compound

5459010

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1667191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Yamada P, Iijima R, Han J, Shigemori H, Yokota S, Isoda H: Inhibitory effect of acteoside isolated from Cistanche tubulosa on chemical mediator release and inflammatory cytokine production by RBL-2H3 and KU812 cells. Planta Med. 2010 Oct;76(14):1512-8. doi: 10.1055/s-0030-1249775. Epub 2010 Mar 30. [PubMed:20354949 ]
Lau CW, Chen ZY, Wong CM, Yao X, He Z, Xu H, Huang Y: Attenuated endothelium-mediated relaxation by acteoside in rat aorta: Role of endothelial [Ca2+]i and nitric oxide/cyclic GMP pathway. Life Sci. 2004 Jul 23;75(10):1149-57. [PubMed:15219803 ]
He ZD, Huang Y, Yao X, Lau CW, Law WI, Chen ZY: Purification of phenylethanoids from Brandisia hancei and the antiproliferative effects on aortic smooth muscle. Planta Med. 2001 Aug;67(6):520-2. [PubMed:11509971 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Acteoside (HMDB0034843)

MOL for HMDB0034843 (Acteoside)

3D MOL for HMDB0034843 (Acteoside)

3D SDF for HMDB0034843 (Acteoside)

3D-SDF for HMDB0034843 (Acteoside)

PDB for HMDB0034843 (Acteoside)

3D PDB for HMDB0034843 (Acteoside)

SMILES for HMDB0034843 (Acteoside)

INCHI for HMDB0034843 (Acteoside)

Structure for HMDB0034843 (Acteoside)

3D Structure for HMDB0034843 (Acteoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra