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 20:19:34 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035352

Secondary Accession Numbers

HMDB35352

Metabolite Identification

Common Name

Oleuroside

Description

Oleuroside belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Oleuroside.

Structure

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


  Mrv0541 05061308242D          

 38 40  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    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
    0.7145    7.0125    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    6.4302    2.8875    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   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
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34  2  1  0  0  0  0
 34 23  1  0  0  0  0
 35  7  1  0  0  0  0
 35 19  1  0  0  0  0
 36 11  1  0  0  0  0
 36 24  1  0  0  0  0
 37 18  1  0  0  0  0
 37 25  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  1  0  0  0  0
M  END

HMDB0035352
     RDKit          3D
Oleuroside
 70 72  0  0  0  0  0  0  0  0999 V2000
   -1.0810   -2.0009    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.9403    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.9348    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.1207   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.4276   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.2618    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -0.5774    1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.1220    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -0.5715    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -1.8421    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    1.5268    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    2.0848    2.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.5104    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    2.8225   -0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    0.7733   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    1.5260   -1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.5002   -1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.3674   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.9615   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.8716   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -2.4465   -1.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -2.1748   -3.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -3.0701   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -0.6457   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.7866    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    1.2090   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.3740   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    2.4906   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.0054   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    2.5457    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.1275    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.2596    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -1.0721    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -1.6104    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257   -2.9726    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -0.7825   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -1.3270   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.5609   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -2.8889    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -2.0309    3.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -0.0523    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -1.9402    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.9947    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.0724    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    0.1504    3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718   -0.6472    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3139    0.0236    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822   -2.2890    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    2.2119    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    2.9533    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979    0.9583    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541    2.8902   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.1412   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    2.2703   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.5730   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -3.5229   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -3.9211   -4.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.6235   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.3467    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.9147    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.5191   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    4.1405   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    2.8878   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    3.1578   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    2.8315    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.6842    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -1.7210    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -3.3441   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.8180   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    1.1888   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  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
 24  3  1  0
 38 31  1  0
 15  6  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 37 69  1  0
 38 70  1  0
M  END


  Mrv0541 05061308242D          

 38 40  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    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
    0.7145    7.0125    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    6.4302    2.8875    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   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
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34  2  1  0  0  0  0
 34 23  1  0  0  0  0
 35  7  1  0  0  0  0
 35 19  1  0  0  0  0
 36 11  1  0  0  0  0
 36 24  1  0  0  0  0
 37 18  1  0  0  0  0
 37 25  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035352

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3

> <INCHI_KEY>
WWKVQWHAWPZZDB-UHFFFAOYSA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.5138

> <EXACT_MASS>
540.18429111

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.77512514575301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.020562787666668428

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.094645663263464

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28420690482514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592584

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
127.54449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035352
     RDKit          3D
Oleuroside
 70 72  0  0  0  0  0  0  0  0999 V2000
   -1.0810   -2.0009    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.9403    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.9348    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.1207   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.4276   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.2618    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -0.5774    1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.1220    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -0.5715    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -1.8421    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    1.5268    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    2.0848    2.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.5104    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    2.8225   -0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    0.7733   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    1.5260   -1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.5002   -1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.3674   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.9615   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.8716   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -2.4465   -1.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -2.1748   -3.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -3.0701   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -0.6457   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.7866    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    1.2090   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.3740   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    2.4906   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.0054   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    2.5457    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.1275    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.2596    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -1.0721    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -1.6104    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257   -2.9726    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -0.7825   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -1.3270   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.5609   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -2.8889    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -2.0309    3.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -0.0523    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -1.9402    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.9947    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.0724    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    0.1504    3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718   -0.6472    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3139    0.0236    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822   -2.2890    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    2.2119    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    2.9533    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979    0.9583    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541    2.8902   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.1412   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    2.2703   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.5730   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -3.5229   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -3.9211   -4.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.6235   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.3467    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.9147    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.5191   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    4.1405   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    2.8878   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    3.1578   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    2.8315    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.6842    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -1.7210    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -3.3441   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.8180   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    1.1888   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  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
 24  3  1  0
 38 31  1  0
 15  6  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 37 69  1  0
 38 70  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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   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       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   34                                                            
CONECT    3    1   13                                                       
CONECT    4    5   12                                                       
CONECT    5    4   16                                                       
CONECT    6    7   12                                                       
CONECT    7    6   35                                                       
CONECT    8   12   17                                                       
CONECT    9   14   19                                                       
CONECT   10   18   26                                                       
CONECT   11   15   36                                                       
CONECT   12    4    6    8                                                  
CONECT   13    3   14   24                                                  
CONECT   14    9   13   15                                                  
CONECT   15   11   14   23                                                  
CONECT   16    5   17   27                                                  
CONECT   17    8   16   28                                                  
CONECT   18   10   20   37                                                  
CONECT   19    9   29   35                                                  
CONECT   20   18   21   30                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   25   32                                                  
CONECT   23   15   33   34                                                  
CONECT   24   13   36   38                                                  
CONECT   25   22   37   38                                                  
CONECT   26   10                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    2   23                                                       
CONECT   35    7   19                                                       
CONECT   36   11   24                                                       
CONECT   37   18   25                                                       
CONECT   38   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0035352
HETATM    1  C1  UNL     1      -1.081  -2.001   2.614  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.724  -0.940   1.900  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.722  -0.935   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.631   0.121  -0.155  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.905  -0.428  -0.259  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.835   0.262   0.518  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.477  -0.577   1.415  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.304   0.122   2.248  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.656  -0.571   2.430  1.00  0.00           C  
HETATM   10  O3  UNL     1      -6.496  -1.842   2.977  1.00  0.00           O  
HETATM   11  C8  UNL     1      -5.556   1.527   1.758  1.00  0.00           C  
HETATM   12  O4  UNL     1      -6.643   2.085   2.447  1.00  0.00           O  
HETATM   13  C9  UNL     1      -5.925   1.510   0.296  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.042   2.822  -0.175  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.883   0.773  -0.473  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.219   1.526  -1.415  1.00  0.00           O  
HETATM   17  O7  UNL     1      -1.250   0.500  -1.478  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.415  -0.367  -2.194  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.573  -0.961  -1.545  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.471  -1.872  -2.221  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.397  -2.446  -1.602  1.00  0.00           O  
HETATM   22  O9  UNL     1       1.382  -2.175  -3.576  1.00  0.00           O  
HETATM   23  C14 UNL     1       2.274  -3.070  -4.216  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.704  -0.646  -0.112  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.024   0.787   0.207  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.367   1.209  -0.264  1.00  0.00           C  
HETATM   27  O10 UNL     1       3.077   0.374  -0.860  1.00  0.00           O  
HETATM   28  O11 UNL     1       2.836   2.491  -0.055  1.00  0.00           O  
HETATM   29  C18 UNL     1       4.053   3.005  -0.418  1.00  0.00           C  
HETATM   30  C19 UNL     1       5.288   2.546   0.251  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.633   1.128   0.211  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.310   0.260   1.266  1.00  0.00           C  
HETATM   33  C22 UNL     1       5.630  -1.072   1.246  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.293  -1.610   0.164  1.00  0.00           C  
HETATM   35  O12 UNL     1       6.626  -2.973   0.134  1.00  0.00           O  
HETATM   36  C24 UNL     1       6.623  -0.783  -0.886  1.00  0.00           C  
HETATM   37  O13 UNL     1       7.290  -1.327  -1.972  1.00  0.00           O  
HETATM   38  C25 UNL     1       6.300   0.561  -0.865  1.00  0.00           C  
HETATM   39  H1  UNL     1      -1.380  -2.889   2.076  1.00  0.00           H  
HETATM   40  H2  UNL     1      -1.091  -2.031   3.684  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.426  -0.052   2.442  1.00  0.00           H  
HETATM   42  H4  UNL     1      -0.966  -1.940   0.037  1.00  0.00           H  
HETATM   43  H5  UNL     1      -1.623   0.995   0.527  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.292   1.072   1.016  1.00  0.00           H  
HETATM   45  H7  UNL     1      -4.845   0.150   3.268  1.00  0.00           H  
HETATM   46  H8  UNL     1      -7.172  -0.647   1.429  1.00  0.00           H  
HETATM   47  H9  UNL     1      -7.314   0.024   3.094  1.00  0.00           H  
HETATM   48  H10 UNL     1      -7.382  -2.289   2.885  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.692   2.212   1.937  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.896   2.953   2.091  1.00  0.00           H  
HETATM   51  H13 UNL     1      -6.898   0.958   0.199  1.00  0.00           H  
HETATM   52  H14 UNL     1      -5.754   2.890  -1.125  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.300  -0.141  -0.971  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.716   2.270  -1.027  1.00  0.00           H  
HETATM   55  H17 UNL     1      -0.539  -0.573  -3.242  1.00  0.00           H  
HETATM   56  H18 UNL     1       2.999  -3.523  -3.516  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.645  -3.921  -4.597  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.743  -2.624  -5.110  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.357  -1.347   0.431  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.986   0.915   1.335  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.277   1.519  -0.157  1.00  0.00           H  
HETATM   62  H24 UNL     1       3.952   4.140  -0.326  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.169   2.888  -1.556  1.00  0.00           H  
HETATM   64  H26 UNL     1       6.142   3.158  -0.182  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.197   2.831   1.338  1.00  0.00           H  
HETATM   66  H28 UNL     1       4.791   0.684   2.108  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.374  -1.721   2.063  1.00  0.00           H  
HETATM   68  H30 UNL     1       7.111  -3.344  -0.666  1.00  0.00           H  
HETATM   69  H31 UNL     1       7.577  -0.818  -2.786  1.00  0.00           H  
HETATM   70  H32 UNL     1       6.578   1.189  -1.719  1.00  0.00           H  
CONECT    1    2    2   39   40
CONECT    2    3   41
CONECT    3    4   24   42
CONECT    4    5   17   43
CONECT    5    6
CONECT    6    7   15   44
CONECT    7    8
CONECT    8    9   11   45
CONECT    9   10   46   47
CONECT   10   48
CONECT   11   12   13   49
CONECT   12   50
CONECT   13   14   15   51
CONECT   14   52
CONECT   15   16   53
CONECT   16   54
CONECT   17   18
CONECT   18   19   19   55
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   56   57   58
CONECT   24   25   59
CONECT   25   26   60   61
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   62   63
CONECT   30   31   64   65
CONECT   31   32   32   38
CONECT   32   33   66
CONECT   33   34   34   67
CONECT   34   35   36
CONECT   35   68
CONECT   36   37   38   38
CONECT   37   69
CONECT   38   70
END

HMDB0035352
     RDKit          3D
Oleuroside
 70 72  0  0  0  0  0  0  0  0999 V2000
   -1.0810   -2.0009    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.9403    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.9348    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.1207   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.4276   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.2618    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -0.5774    1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.1220    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -0.5715    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -1.8421    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    1.5268    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    2.0848    2.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.5104    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    2.8225   -0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    0.7733   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    1.5260   -1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.5002   -1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.3674   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.9615   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.8716   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -2.4465   -1.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -2.1748   -3.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -3.0701   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -0.6457   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.7866    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    1.2090   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.3740   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    2.4906   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.0054   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    2.5457    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.1275    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.2596    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -1.0721    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -1.6104    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257   -2.9726    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -0.7825   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -1.3270   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.5609   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -2.8889    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -2.0309    3.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -0.0523    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -1.9402    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.9947    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.0724    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    0.1504    3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718   -0.6472    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3139    0.0236    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822   -2.2890    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    2.2119    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    2.9533    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979    0.9583    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541    2.8902   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.1412   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    2.2703   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.5730   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -3.5229   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -3.9211   -4.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.6235   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.3467    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.9147    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.5191   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    4.1405   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    2.8878   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    3.1578   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    2.8315    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.6842    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -1.7210    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -3.3441   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.8180   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    1.1888   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  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
 24  3  1  0
 38 31  1  0
 15  6  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 37 69  1  0
 38 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	HMDB

Chemical Formula

C₂₅H₃₂O₁₃

Average Molecular Weight

540.5138

Monoisotopic Molecular Weight

540.18429111

IUPAC Name

methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

CAS Registry Number

116383-31-4

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3

InChI Key

WWKVQWHAWPZZDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Daucane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035352)

Cellular substructure

Extracellular (HMDB: HMDB0035352)
Cytoplasm (HMDB: HMDB0035352)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035352)

Source

Endogenous

Endogenous (HMDB: HMDB0035352)

Plant

Plant (HMDB: HMDB0035352)

Animal

Animal (HMDB: HMDB0035352)

Exogenous

Food

Food (HMDB: HMDB0035352)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035352)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035352)

Cellular process

Cell signaling (HMDB: HMDB0035352)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035352)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035352)

Nutrient

Nutrient (HMDB: HMDB0035352)

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	1918 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	0.22	ALOGPS
logP	0.021	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	127.54 m³·mol⁻¹	ChemAxon
Polarizability	53.78 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	220.718	31661259
DarkChem	[M-H]-	212.727	31661259
DeepCCS	[M+H]+	215.745	30932474
DeepCCS	[M-H]-	213.349	30932474
DeepCCS	[M-2H]-	246.232	30932474
DeepCCS	[M+Na]+	221.772	30932474
AllCCS	[M+H]+	222.3	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	223.6	32859911
AllCCS	[M+Na]+	224.0	32859911
AllCCS	[M-H]-	212.2	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleuroside	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1	4667.1	Standard polar	33892256
Oleuroside	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1	3860.5	Standard non polar	33892256
Oleuroside	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1	4338.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oleuroside,1TMS,isomer #1	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4218.9	Semi standard non polar	33892256
Oleuroside,1TMS,isomer #2	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4214.3	Semi standard non polar	33892256
Oleuroside,1TMS,isomer #3	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4201.8	Semi standard non polar	33892256
Oleuroside,1TMS,isomer #4	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4226.9	Semi standard non polar	33892256
Oleuroside,1TMS,isomer #5	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4154.4	Semi standard non polar	33892256
Oleuroside,1TMS,isomer #6	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4173.1	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #1	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4144.3	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #10	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4143.2	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #11	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4069.1	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #12	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4051.8	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #13	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4079.1	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #14	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4057.3	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #15	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4097.3	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #2	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4122.2	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #3	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4149.5	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #4	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4054.3	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #5	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4046.2	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #6	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4148.3	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #7	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4151.0	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #8	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4087.3	Semi standard non polar	33892256
Oleuroside,2TMS,isomer #9	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4070.5	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #1	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4077.9	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #10	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4003.9	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #11	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4081.2	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #12	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3991.5	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #13	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3975.5	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #14	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3987.4	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #15	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3976.8	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #16	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4028.5	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #17	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3973.1	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #18	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3956.1	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #19	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4003.8	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #2	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4081.9	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #20	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4013.3	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #3	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3975.1	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #4	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3967.0	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #5	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4056.0	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #6	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3968.2	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #7	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3960.9	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #8	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3972.7	Semi standard non polar	33892256
Oleuroside,3TMS,isomer #9	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3964.5	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #1	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4003.2	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #10	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3951.7	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #11	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3891.3	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #12	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3874.9	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #13	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3955.5	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #14	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3959.1	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #15	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3932.9	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #2	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3926.2	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #3	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3913.1	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #4	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3911.8	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #5	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3895.9	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #6	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3955.4	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #7	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3893.9	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #8	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3879.5	Semi standard non polar	33892256
Oleuroside,4TMS,isomer #9	C=CC1C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3944.7	Semi standard non polar	33892256
Oleuroside,1TBDMS,isomer #1	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4409.5	Semi standard non polar	33892256
Oleuroside,1TBDMS,isomer #2	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4442.7	Semi standard non polar	33892256
Oleuroside,1TBDMS,isomer #3	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4432.8	Semi standard non polar	33892256
Oleuroside,1TBDMS,isomer #4	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4447.9	Semi standard non polar	33892256
Oleuroside,1TBDMS,isomer #5	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4383.3	Semi standard non polar	33892256
Oleuroside,1TBDMS,isomer #6	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4400.1	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #1	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4516.1	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #10	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4531.1	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #11	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4524.8	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #12	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4507.0	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #13	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4526.8	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #14	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4508.1	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #15	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4529.4	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #2	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4503.9	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #3	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4528.5	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #4	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4500.0	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #5	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4479.6	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #6	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4531.9	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #7	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4532.0	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #8	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4539.6	Semi standard non polar	33892256
Oleuroside,2TBDMS,isomer #9	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4524.4	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #1	C=CC1C(OC2OC(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)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4605.1	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #10	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4601.0	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #11	C=CC1C(OC2OC(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)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4617.9	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #12	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4662.4	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #13	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4636.9	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #14	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4649.5	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #15	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4625.0	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #16	C=CC1C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4639.8	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #17	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4652.7	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #18	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4625.0	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #19	C=CC1C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4632.5	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #2	C=CC1C(OC2OC(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)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4599.1	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #20	C=CC1C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4629.5	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #3	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4624.8	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #4	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4594.5	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #5	C=CC1C(OC2OC(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)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4593.4	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #6	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4632.9	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #7	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4605.8	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #8	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4622.8	Semi standard non polar	33892256
Oleuroside,3TBDMS,isomer #9	C=CC1C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4590.6	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 - Oleuroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bti-9704440000-d4aaf6109be0212fab92	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (2 TMS) - 70eV, Positive	splash10-02mi-6734079000-dbacf0980a039fa575ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuroside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 - Oleuroside 10V, Negative-QTOF	splash10-002r-1529060000-23488716ab4983c0ea7b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 20V, Negative-QTOF	splash10-024i-2739120000-80008397c324dc9c0404	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 40V, Negative-QTOF	splash10-0006-7987010000-59161502c83022cba4b6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 10V, Negative-QTOF	splash10-01rg-1369120000-be1db0a7dcf466d0d7dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 20V, Negative-QTOF	splash10-0zfr-3609220000-41ce168048d1b70d3775	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 40V, Negative-QTOF	splash10-0l6r-4749010000-31fbb0939437f3cc6943	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 10V, Positive-QTOF	splash10-0203-0849060000-4162d70e48597435673e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 20V, Positive-QTOF	splash10-01p9-0924000000-fd87e333fe9524240fa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 40V, Positive-QTOF	splash10-000i-2911000000-db9cdb08e6070d000087	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 10V, Positive-QTOF	splash10-03g3-0329020000-031ecb6c521f4825dd52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 20V, Positive-QTOF	splash10-0019-0905000000-c2eb33263eb9e975c977	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuroside 40V, Positive-QTOF	splash10-00ks-4912000000-5b81f88fc909354ae208	2021-09-23	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

FDB014024

KNApSAcK ID

C00010789

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

14136851

PDB ID

Not Available

ChEBI ID

168518

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849371

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 Oleuroside (HMDB0035352)

MOL for HMDB0035352 (Oleuroside)

3D MOL for HMDB0035352 (Oleuroside)

3D SDF for HMDB0035352 (Oleuroside)

3D-SDF for HMDB0035352 (Oleuroside)

PDB for HMDB0035352 (Oleuroside)

3D PDB for HMDB0035352 (Oleuroside)

SMILES for HMDB0035352 (Oleuroside)

INCHI for HMDB0035352 (Oleuroside)

Structure for HMDB0035352 (Oleuroside)

3D Structure for HMDB0035352 (Oleuroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra