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 19:04:10 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034265

Secondary Accession Numbers

HMDB34265

Metabolite Identification

Common Name

Lippioside I

Description

Lippioside I belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review a small amount of articles have been published on Lippioside I.

Structure

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


  Mrv0541 05061307412D          

 38 41  0  0  0  0            999 V2000
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
 35 10  1  0  0  0  0
 35 17  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 37 15  1  0  0  0  0
 37 24  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0034265
     RDKit          3D
Lippioside I
 68 71  0  0  0  0  0  0  0  0999 V2000
   -4.9109    2.7364   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.7019   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9040   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8083    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.9498    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    0.6045    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    0.0900   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -1.3305   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -1.7006    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276   -2.8950    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -0.7027    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -2.2726   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.9435   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.7499   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.8909   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -0.8051   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    0.2111    0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    0.2878    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.2553    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.3395    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    0.3281    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.2396    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.4146    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.5079    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.5974    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    0.5919    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    0.6795    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    0.7740   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740    0.8571   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095    0.7788   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.6930   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.7090   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.6931   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -2.1160   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -2.9030    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -2.0907    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -3.2047   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.3438   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.9924   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    2.2817   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    3.6271   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    2.3730   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.9061    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    2.7237    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    0.9123    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.1409    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    0.6996   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6356   -0.7028    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -3.3367   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.5857   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.6258   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.3082   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    1.0903    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -0.6825    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    0.4002    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.5197   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    0.5189    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375    0.6730    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    0.9281   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.8532   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    0.6973   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.3529   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.5891   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -2.5654   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -3.7304    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -2.0625    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -3.1348    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.3180   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38  2  1  0
 38  7  1  0
 36 16  1  0
 31 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
M  END


  Mrv0541 05061307412D          

 38 41  0  0  0  0            999 V2000
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
 35 10  1  0  0  0  0
 35 17  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 37 15  1  0  0  0  0
 37 24  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034265

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)C(O)CC2C1C(OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)OC=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O13/c1-25(34)16(27)8-13-14(22(32)33)9-36-23(18(13)25)38-24-21(31)20(30)19(29)15(37-24)10-35-17(28)7-4-11-2-5-12(26)6-3-11/h2-7,9,13,15-16,18-21,23-24,26-27,29-31,34H,8,10H2,1H3,(H,32,33)/b7-4+

> <INCHI_KEY>
QCPZTWAULZJVIK-QPJJXVBHSA-N

> <FORMULA>
C25H30O13

> <MOLECULAR_WEIGHT>
538.4979

> <EXACT_MASS>
538.168641046

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
52.804354248499926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.3842680713333334

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.397939714506501

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.187508487638937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2483357372926296

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
125.42119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034265
     RDKit          3D
Lippioside I
 68 71  0  0  0  0  0  0  0  0999 V2000
   -4.9109    2.7364   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.7019   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9040   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8083    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.9498    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    0.6045    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    0.0900   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -1.3305   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -1.7006    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276   -2.8950    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -0.7027    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -2.2726   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.9435   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.7499   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.8909   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -0.8051   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    0.2111    0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    0.2878    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.2553    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.3395    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    0.3281    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.2396    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.4146    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.5079    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.5974    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    0.5919    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    0.6795    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    0.7740   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740    0.8571   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095    0.7788   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.6930   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.7090   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.6931   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -2.1160   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -2.9030    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -2.0907    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -3.2047   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.3438   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.9924   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    2.2817   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    3.6271   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    2.3730   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.9061    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    2.7237    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    0.9123    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.1409    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    0.6996   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6356   -0.7028    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -3.3367   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.5857   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.6258   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.3082   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    1.0903    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -0.6825    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    0.4002    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.5197   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    0.5189    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375    0.6730    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    0.9281   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.8532   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    0.6973   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.3529   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.5891   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -2.5654   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -3.7304    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -2.0625    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -3.1348    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.3180   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38  2  1  0
 38  7  1  0
 36 16  1  0
 31 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  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       3.949  -1.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.789 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.123 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.455 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.123 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.456 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.455 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.789 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.456 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.122  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.790 -14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.788 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.989  -1.246   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.122  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2    5   11                                                       
CONECT    3    6   11                                                       
CONECT    4    7   11                                                       
CONECT    5    2   12                                                       
CONECT    6    3   12                                                       
CONECT    7    4   17                                                       
CONECT    8   13   16                                                       
CONECT    9   14   36                                                       
CONECT   10   15   35                                                       
CONECT   11    2    3    4                                                  
CONECT   12    5    6   26                                                  
CONECT   13    8   14   18                                                  
CONECT   14    9   13   22                                                  
CONECT   15   10   19   37                                                  
CONECT   16    8   25   27                                                  
CONECT   17    7   28   35                                                  
CONECT   18   13   23   25                                                  
CONECT   19   15   20   29                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   24   31                                                  
CONECT   22   14   32   33                                                  
CONECT   23   18   36   38                                                  
CONECT   24   21   37   38                                                  
CONECT   25    1   16   18   34                                             
CONECT   26   12                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   22                                                            
CONECT   34   25                                                            
CONECT   35   10   17                                                       
CONECT   36    9   23                                                       
CONECT   37   15   24                                                       
CONECT   38   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0034265
HETATM    1  C1  UNL     1      -4.911   2.736  -1.500  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.970   1.702  -0.871  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.667   1.904  -1.267  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.099   1.808   0.637  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.821   2.950   0.977  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.852   0.604   1.115  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.520   0.090  -0.144  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.870  -1.331  -0.022  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.975  -1.701   0.880  1.00  0.00           C  
HETATM   10  O3  UNL     1      -7.328  -2.895   1.033  1.00  0.00           O  
HETATM   11  O4  UNL     1      -7.624  -0.703   1.562  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.238  -2.273  -0.683  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.203  -1.944  -1.530  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.477  -0.750  -1.196  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.795  -0.891  -0.014  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.443  -0.805  -0.193  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.820   0.211   0.522  1.00  0.00           O  
HETATM   18  C11 UNL     1       0.510   0.288   0.222  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.396   0.255   1.452  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.764   0.339   1.102  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.762   0.328   2.065  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.391   0.240   3.258  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.180   0.415   1.713  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.589   0.508   0.469  1.00  0.00           C  
HETATM   25  C16 UNL     1       6.992   0.597   0.056  1.00  0.00           C  
HETATM   26  C17 UNL     1       8.035   0.592   0.954  1.00  0.00           C  
HETATM   27  C18 UNL     1       9.345   0.680   0.500  1.00  0.00           C  
HETATM   28  C19 UNL     1       9.661   0.774  -0.835  1.00  0.00           C  
HETATM   29  O10 UNL     1      10.974   0.857  -1.212  1.00  0.00           O  
HETATM   30  C20 UNL     1       8.609   0.779  -1.728  1.00  0.00           C  
HETATM   31  C21 UNL     1       7.315   0.693  -1.294  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.992  -0.709  -0.775  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.398  -0.693  -0.761  1.00  0.00           O  
HETATM   34  C23 UNL     1       0.564  -2.116  -0.532  1.00  0.00           C  
HETATM   35  O12 UNL     1       1.533  -2.903   0.077  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.729  -2.091   0.247  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.518  -3.205  -0.014  1.00  0.00           O  
HETATM   38  C25 UNL     1      -4.512   0.344  -1.208  1.00  0.00           C  
HETATM   39  H1  UNL     1      -4.598   2.992  -2.532  1.00  0.00           H  
HETATM   40  H2  UNL     1      -5.921   2.282  -1.510  1.00  0.00           H  
HETATM   41  H3  UNL     1      -4.955   3.627  -0.831  1.00  0.00           H  
HETATM   42  H4  UNL     1      -2.130   2.373  -0.563  1.00  0.00           H  
HETATM   43  H5  UNL     1      -3.096   1.906   1.097  1.00  0.00           H  
HETATM   44  H6  UNL     1      -5.783   2.724   0.800  1.00  0.00           H  
HETATM   45  H7  UNL     1      -5.698   0.912   1.796  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.257  -0.141   1.643  1.00  0.00           H  
HETATM   47  H9  UNL     1      -6.433   0.700  -0.339  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.636  -0.703   1.544  1.00  0.00           H  
HETATM   49  H11 UNL     1      -5.537  -3.337  -0.561  1.00  0.00           H  
HETATM   50  H12 UNL     1      -2.796  -0.586  -2.047  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.214  -0.626  -1.272  1.00  0.00           H  
HETATM   52  H14 UNL     1       0.681   1.308  -0.234  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.176   1.090   2.146  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.273  -0.682   2.029  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.898   0.400   2.510  1.00  0.00           H  
HETATM   56  H18 UNL     1       4.833   0.520  -0.313  1.00  0.00           H  
HETATM   57  H19 UNL     1       7.835   0.519   2.020  1.00  0.00           H  
HETATM   58  H20 UNL     1      10.138   0.673   1.221  1.00  0.00           H  
HETATM   59  H21 UNL     1      11.229   0.928  -2.202  1.00  0.00           H  
HETATM   60  H22 UNL     1       8.846   0.853  -2.791  1.00  0.00           H  
HETATM   61  H23 UNL     1       6.498   0.697  -1.996  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.729  -0.353  -1.814  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.784  -1.589  -0.645  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.312  -2.565  -1.532  1.00  0.00           H  
HETATM   65  H27 UNL     1       1.058  -3.730   0.403  1.00  0.00           H  
HETATM   66  H28 UNL     1      -0.561  -2.063   1.335  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.315  -3.135   0.567  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.002   0.318  -2.197  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    4   38
CONECT    3   42
CONECT    4    5    6   43
CONECT    5   44
CONECT    6    7   45   46
CONECT    7    8   38   47
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   48
CONECT   12   13   49
CONECT   13   14
CONECT   14   15   38   50
CONECT   15   16
CONECT   16   17   36   51
CONECT   17   18
CONECT   18   19   32   52
CONECT   19   20   53   54
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   26   31
CONECT   26   27   57
CONECT   27   28   28   58
CONECT   28   29   30
CONECT   29   59
CONECT   30   31   31   60
CONECT   31   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   36   64
CONECT   35   65
CONECT   36   37   66
CONECT   37   67
CONECT   38   68
END

HMDB0034265
     RDKit          3D
Lippioside I
 68 71  0  0  0  0  0  0  0  0999 V2000
   -4.9109    2.7364   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.7019   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9040   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8083    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.9498    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    0.6045    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    0.0900   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -1.3305   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -1.7006    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276   -2.8950    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -0.7027    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -2.2726   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.9435   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.7499   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.8909   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -0.8051   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    0.2111    0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    0.2878    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.2553    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.3395    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    0.3281    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.2396    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.4146    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.5079    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.5974    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    0.5919    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    0.6795    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    0.7740   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740    0.8571   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095    0.7788   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.6930   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.7090   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.6931   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -2.1160   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -2.9030    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -2.0907    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -3.2047   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.3438   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.9924   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    2.2817   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    3.6271   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    2.3730   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.9061    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    2.7237    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    0.9123    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.1409    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    0.6996   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6356   -0.7028    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -3.3367   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.5857   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.6258   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.3082   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    1.0903    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -0.6825    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    0.4002    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.5197   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    0.5189    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375    0.6730    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    0.9281   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.8532   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    0.6973   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.3529   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.5891   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -2.5654   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -3.7304    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -2.0625    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -3.1348    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.3180   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38  2  1  0
 38  7  1  0
 36 16  1  0
 31 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6,7-Dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate	HMDB

Chemical Formula

C₂₅H₃₀O₁₃

Average Molecular Weight

538.4979

Monoisotopic Molecular Weight

538.168641046

IUPAC Name

6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid

CAS Registry Number

220271-93-2

SMILES

CC1(O)C(O)CC2C1C(OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)OC=C2C(O)=O

InChI Identifier

InChI=1S/C25H30O13/c1-25(34)16(27)8-13-14(22(32)33)9-36-23(18(13)25)38-24-21(31)20(30)19(29)15(37-24)10-35-17(28)7-4-11-2-5-12(26)6-3-11/h2-7,9,13,15-16,18-21,23-24,26-27,29-31,34H,8,10H2,1H3,(H,32,33)/b7-4+

InChI Key

QCPZTWAULZJVIK-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Oxane
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Tertiary alcohol
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034265)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034265)

Source

Endogenous

Endogenous (HMDB: HMDB0034265)

Plant

Plant (HMDB: HMDB0034265)

Animal

Animal (HMDB: HMDB0034265)

Exogenous

Food

Food (HMDB: HMDB0034265)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034265)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034265)

Cellular process

Cell signaling (HMDB: HMDB0034265)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034265)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034265)

Nutrient

Nutrient (HMDB: HMDB0034265)

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	21970 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	2.05 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-0.38	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.42 m³·mol⁻¹	ChemAxon
Polarizability	52.8 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]+	212.66	30932474
DeepCCS	[M-H]-	210.265	30932474
DeepCCS	[M-2H]-	243.147	30932474
DeepCCS	[M+Na]+	218.734	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.6	32859911
AllCCS	[M+NH4]+	221.3	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	211.8	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	215.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lippioside I	CC1(O)C(O)CC2C1C(OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)OC=C2C(O)=O	6505.5	Standard polar	33892256
Lippioside I	CC1(O)C(O)CC2C1C(OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)OC=C2C(O)=O	4209.2	Standard non polar	33892256
Lippioside I	CC1(O)C(O)CC2C1C(OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)OC=C2C(O)=O	4859.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lippioside I,1TMS,isomer #1	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4724.0	Semi standard non polar	33892256
Lippioside I,1TMS,isomer #2	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4713.0	Semi standard non polar	33892256
Lippioside I,1TMS,isomer #3	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4734.7	Semi standard non polar	33892256
Lippioside I,1TMS,isomer #4	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4708.5	Semi standard non polar	33892256
Lippioside I,1TMS,isomer #5	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4714.4	Semi standard non polar	33892256
Lippioside I,1TMS,isomer #6	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4712.5	Semi standard non polar	33892256
Lippioside I,1TMS,isomer #7	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4631.4	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4669.4	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #10	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4641.0	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #11	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4652.6	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #12	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4577.3	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #13	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4668.8	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #14	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4670.9	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #15	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4675.7	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #16	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4537.2	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #17	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4656.4	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #18	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4646.3	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #19	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4530.1	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #2	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4562.1	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #20	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4647.3	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #21	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4543.7	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #3	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4693.7	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #4	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4659.9	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #5	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4654.9	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #6	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4668.7	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #7	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4544.2	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #8	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4681.7	Semi standard non polar	33892256
Lippioside I,2TMS,isomer #9	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4644.2	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4441.5	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #10	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4597.1	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #11	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4576.8	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #12	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4612.2	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #13	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4597.0	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #14	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4593.2	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #15	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4587.9	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #16	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4449.1	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #17	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4434.1	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #18	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4404.7	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #19	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4443.4	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #2	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4594.3	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #20	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4588.4	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #21	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4566.6	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #22	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4606.0	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #23	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4579.7	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #24	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4579.1	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #25	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4570.5	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #26	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4457.6	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #27	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4440.9	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #28	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4475.0	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #29	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4586.7	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #3	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4580.4	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #30	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4591.2	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #31	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4583.8	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #32	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4463.7	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #33	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4471.1	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #34	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4594.4	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #35	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4451.4	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #4	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4565.7	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #5	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4589.3	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #6	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4467.8	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #7	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4457.8	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #8	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4430.4	Semi standard non polar	33892256
Lippioside I,3TMS,isomer #9	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4468.4	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O)C21	4321.4	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #10	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4480.8	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #11	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4352.0	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #12	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4313.5	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #13	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4360.0	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #14	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4363.8	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #15	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4384.7	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #16	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4353.6	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #17	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4493.8	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #18	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4511.3	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #19	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4490.9	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #2	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4331.1	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #20	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4547.3	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #21	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4328.6	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #22	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4287.6	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #23	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4334.2	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #24	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4326.2	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #25	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4348.6	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #26	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4315.9	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #27	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4474.5	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #28	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4496.3	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #29	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4474.0	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #3	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4273.2	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #30	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4516.3	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #31	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4363.4	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #32	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4386.1	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #33	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4359.5	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #34	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4532.5	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #35	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4397.2	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #4	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4335.7	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #5	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4466.3	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #6	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4430.0	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #7	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4482.3	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #8	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4487.3	Semi standard non polar	33892256
Lippioside I,4TMS,isomer #9	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4504.1	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O)C21	4217.4	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #10	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4409.8	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #11	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4246.7	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #12	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4261.9	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #13	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4232.0	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #14	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4277.3	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #15	CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4434.0	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #16	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4214.7	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #17	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4227.2	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #18	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4202.9	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #19	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4230.6	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #2	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O)C21	4182.5	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #20	CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4392.8	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #21	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4285.5	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #3	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C)C21	4217.5	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #4	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4196.9	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #5	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4214.2	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #6	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4183.5	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #7	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	4346.6	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #8	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	4365.1	Semi standard non polar	33892256
Lippioside I,5TMS,isomer #9	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	4334.3	Semi standard non polar	33892256
Lippioside I,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4935.1	Semi standard non polar	33892256
Lippioside I,1TBDMS,isomer #2	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4953.8	Semi standard non polar	33892256
Lippioside I,1TBDMS,isomer #3	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O)C21	4966.4	Semi standard non polar	33892256
Lippioside I,1TBDMS,isomer #4	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	4945.0	Semi standard non polar	33892256
Lippioside I,1TBDMS,isomer #5	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4954.6	Semi standard non polar	33892256
Lippioside I,1TBDMS,isomer #6	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4953.1	Semi standard non polar	33892256
Lippioside I,1TBDMS,isomer #7	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4854.1	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	5066.6	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #10	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5059.9	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #11	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5068.5	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #12	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O)C21	4982.5	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #13	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5066.0	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #14	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5080.9	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #15	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5078.6	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #16	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	4939.9	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #17	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5072.6	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #18	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5072.6	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #19	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4937.5	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4955.6	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #20	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	5063.9	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #21	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4952.3	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O)C21	5090.7	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5053.3	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5056.8	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5064.7	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #7	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	4948.1	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #8	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O)C21	5093.1	Semi standard non polar	33892256
Lippioside I,2TBDMS,isomer #9	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5058.4	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C21	5005.0	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5172.3	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #11	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5167.8	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #12	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5186.7	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #13	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5154.7	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #14	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5165.1	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #15	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	5150.9	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #16	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O)C21	5039.5	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #17	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	4999.1	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #18	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4976.0	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #19	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5014.0	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O)C21	5185.0	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #20	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5165.3	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #21	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5157.8	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #22	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5181.3	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #23	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5149.7	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #24	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5158.4	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #25	CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	5143.6	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #26	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5053.5	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #27	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5040.5	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #28	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5065.3	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #29	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5177.5	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5142.3	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #30	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5182.4	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #31	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	5174.5	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #32	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5028.2	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #33	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5035.4	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #34	CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	5178.0	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #35	CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	5024.0	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	5131.1	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5158.3	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C(O)C(O)C3O)C21	5060.4	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #7	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	5010.5	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #8	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4986.3	Semi standard non polar	33892256
Lippioside I,3TBDMS,isomer #9	CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	5026.1	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 - Lippioside I GC-MS (Non-derivatized) - 70eV, Positive	splash10-07i7-5423950000-ba0dd26fd6b2adb994b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (2 TMS) - 70eV, Positive	splash10-0aor-4584259000-0706a84ea97d47447845	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lippioside I GC-MS (TMS_2_17) - 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 - Lippioside I 10V, Positive-QTOF	splash10-01x0-0594050000-f4ee7d99bddcc82bf4d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 20V, Positive-QTOF	splash10-03ea-0962010000-bb5046e039d6589281b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 40V, Positive-QTOF	splash10-01ot-0940000000-24d1215598674d62c0a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 10V, Negative-QTOF	splash10-03ds-0951130000-dc4cff16931bda68e5a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 20V, Negative-QTOF	splash10-03di-0921000000-b6fd44bcdb10d88bfe26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 40V, Negative-QTOF	splash10-03di-1910000000-3f6cef6331b5464af28a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 10V, Negative-QTOF	splash10-002r-0531590000-2bd1c54b2ee399d20b6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 20V, Negative-QTOF	splash10-014v-0419530000-08d4535003b60729d032	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 40V, Negative-QTOF	splash10-014i-0900100000-b191d2b78f63b09ac141	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 10V, Positive-QTOF	splash10-01ot-0950140000-171020066e9926143986	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 20V, Positive-QTOF	splash10-03dj-0970000000-2d06a37dcf990c217987	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lippioside I 40V, Positive-QTOF	splash10-014j-1900100000-98069895344c06166381	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012592

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751541

PDB ID

Not Available

ChEBI ID

169512

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841531

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 Lippioside I (HMDB0034265)

MOL for HMDB0034265 (Lippioside I)

3D MOL for HMDB0034265 (Lippioside I)

3D SDF for HMDB0034265 (Lippioside I)

3D-SDF for HMDB0034265 (Lippioside I)

PDB for HMDB0034265 (Lippioside I)

3D PDB for HMDB0034265 (Lippioside I)

SMILES for HMDB0034265 (Lippioside I)

INCHI for HMDB0034265 (Lippioside I)

Structure for HMDB0034265 (Lippioside I)

3D Structure for HMDB0034265 (Lippioside I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra