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 23:51:42 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038539

Secondary Accession Numbers

HMDB38539

Metabolite Identification

Common Name

Goshonoside F1

Description

Goshonoside F1 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Goshonoside F1.

Structure

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


  Mrv0541 05061310312D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    3.8205   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END

HMDB0038539
     RDKit          3D
Goshonoside F1
 78 80  0  0  0  0  0  0  0  0999 V2000
   -1.6137    2.2718   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    1.2184    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.4036    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.6269    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.1238    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.5976    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123    0.7868    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    1.9707   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    2.8943    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406   -0.1952   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3114    0.6091   -2.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.3752   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -0.9382   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.8209   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.2811    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.1954   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.5489   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -0.2587   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.9060   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -2.3563   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -0.0984    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.5813    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.1909    1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.5813    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.5610   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.0802    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    2.5437    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    3.2416    0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217    0.3309   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    0.6778   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -1.1432   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602   -1.8073    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -1.4450    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -2.7817    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    2.2670   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    3.2560   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.4664    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.9704    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    1.3433    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.0407    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -0.9879    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4068    0.8287    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   -0.0712    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    1.7706    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    2.3503   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    2.0423   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    3.6710    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566   -0.5770   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.8102   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.8034   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -2.1503   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.8237   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.0309   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -2.7020    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.8897   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -2.3501    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7129    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.6122   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.0219   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.7026   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.8078   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.9323   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.7577   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -2.6516    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    1.0015    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.2852    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.6913    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.1730   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.9168    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    2.8756    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    2.6297   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    4.0310   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    0.5539    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    0.0764   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -1.5720   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -1.1956    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -1.2718    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -2.8916   -0.2835 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 16  2  1  0
 33 24  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
M  END


  Mrv0541 05061310312D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    3.8205   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038539

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O8/c1-15(10-12-33-24-23(32)22(31)21(30)18(13-27)34-24)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-28/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+

> <INCHI_KEY>
JAFZKPLEKRHFFD-XNTDXEJSSA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.6228

> <EXACT_MASS>
484.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.351789073265905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.8768925769999991

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180429661213452

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208226344469162

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785455403536962

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
127.75729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038539
     RDKit          3D
Goshonoside F1
 78 80  0  0  0  0  0  0  0  0999 V2000
   -1.6137    2.2718   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    1.2184    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.4036    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.6269    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.1238    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.5976    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123    0.7868    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    1.9707   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    2.8943    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406   -0.1952   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3114    0.6091   -2.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.3752   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -0.9382   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.8209   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.2811    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.1954   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.5489   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -0.2587   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.9060   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -2.3563   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -0.0984    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.5813    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.1909    1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.5813    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.5610   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.0802    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    2.5437    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    3.2416    0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217    0.3309   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    0.6778   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -1.1432   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602   -1.8073    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -1.4450    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -2.7817    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    2.2670   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    3.2560   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.4664    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.9704    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    1.3433    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.0407    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -0.9879    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4068    0.8287    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   -0.0712    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    1.7706    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    2.3503   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    2.0423   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    3.6710    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566   -0.5770   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.8102   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.8034   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -2.1503   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.8237   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.0309   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -2.7020    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.8897   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -2.3501    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7129    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.6122   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.0219   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.7026   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.8078   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.9323   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.7577   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -2.6516    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    1.0015    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.2852    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.6913    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.1730   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.9168    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    2.8756    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    2.6297   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    4.0310   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    0.5539    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    0.0764   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -1.5720   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -1.1956    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -1.2718    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -2.8916   -0.2835 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 16  2  1  0
 33 24  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.132  -3.397   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   19                                                       
CONECT    9   11   20                                                       
CONECT   10   12   15                                                       
CONECT   11    9   25                                                       
CONECT   12   10   33                                                       
CONECT   13   18   27                                                       
CONECT   14   26   28                                                       
CONECT   15    1    5   10                                                  
CONECT   16    2    6   17                                                  
CONECT   17    7   16   25                                                  
CONECT   18   13   21   34                                                  
CONECT   19    8   25   26                                                  
CONECT   20    9   26   29                                                  
CONECT   21   18   22   30                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   33   34                                                  
CONECT   25    3   11   17   19                                             
CONECT   26    4   14   19   20                                             
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   12   24                                                       
CONECT   34   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0038539
HETATM    1  C1  UNL     1      -1.614   2.272  -0.469  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.908   1.218   0.228  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.368   1.404   1.659  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.618   0.627   1.918  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.217  -0.124   0.788  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.357   0.598   0.134  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.412   0.787   1.247  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.113   1.971  -0.366  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.721   2.894   0.603  1.00  0.00           O  
HETATM   10  C9  UNL     1      -6.041  -0.195  -0.936  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.311   0.609  -2.069  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.264  -1.375  -1.400  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.822  -0.938  -1.563  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.269  -0.821  -0.136  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.041  -2.281   0.255  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.878  -0.195  -0.163  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.128  -0.549  -1.380  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.310  -0.259  -1.421  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.147  -0.906  -0.396  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.285  -2.356  -0.210  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.821  -0.098   0.417  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.702  -0.581   1.493  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.012  -0.191   1.393  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.679  -0.581   0.263  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.115   0.561  -0.405  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.184   1.080   0.325  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.421   2.544   0.022  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.278   3.242   0.350  1.00  0.00           O  
HETATM   29  C24 UNL     1       7.422   0.331  -0.125  1.00  0.00           C  
HETATM   30  O6  UNL     1       7.666   0.678  -1.453  1.00  0.00           O  
HETATM   31  C25 UNL     1       7.096  -1.143  -0.073  1.00  0.00           C  
HETATM   32  O7  UNL     1       8.160  -1.807   0.533  1.00  0.00           O  
HETATM   33  C26 UNL     1       5.861  -1.445   0.714  1.00  0.00           C  
HETATM   34  O8  UNL     1       5.544  -2.782   0.563  1.00  0.00           O  
HETATM   35  H1  UNL     1      -1.275   2.267  -1.501  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.701   3.256  -0.017  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.393   2.466   1.958  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.509   0.970   2.257  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.380   1.343   2.304  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.426  -0.041   2.813  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.770  -0.988   1.302  1.00  0.00           H  
HETATM   42  H8  UNL     1      -7.407   0.829   0.757  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.359  -0.071   1.923  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.287   1.771   1.741  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.132   2.350  -0.691  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.505   2.042  -1.286  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.314   3.671   0.182  1.00  0.00           H  
HETATM   48  H14 UNL     1      -7.057  -0.577  -0.635  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.507   0.810  -2.578  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.691  -1.803  -2.305  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.303  -2.150  -0.607  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.349  -1.824  -2.087  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.692  -0.031  -2.145  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.909  -2.702   0.792  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.741  -2.890  -0.620  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.181  -2.350   0.977  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.318  -0.713   0.687  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.329  -1.612  -1.618  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.585   0.022  -2.242  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.685  -0.703  -2.400  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.578   0.808  -1.529  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.647  -2.932  -0.944  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.307  -2.758  -0.357  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.003  -2.652   0.843  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.748   1.001   0.319  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.299  -0.285   2.482  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.684  -1.691   1.482  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.094  -1.173  -0.461  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.984   0.917   1.399  1.00  0.00           H  
HETATM   70  H36 UNL     1       7.264   2.876   0.643  1.00  0.00           H  
HETATM   71  H37 UNL     1       6.715   2.630  -1.037  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.166   4.031  -0.231  1.00  0.00           H  
HETATM   73  H39 UNL     1       8.288   0.554   0.526  1.00  0.00           H  
HETATM   74  H40 UNL     1       7.087   0.076  -2.006  1.00  0.00           H  
HETATM   75  H41 UNL     1       6.983  -1.572  -1.100  1.00  0.00           H  
HETATM   76  H42 UNL     1       8.849  -1.196   0.878  1.00  0.00           H  
HETATM   77  H43 UNL     1       6.086  -1.272   1.799  1.00  0.00           H  
HETATM   78  H44 UNL     1       5.030  -2.892  -0.284  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   16
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   14   41
CONECT    6    7    8   10
CONECT    7   42   43   44
CONECT    8    9   45   46
CONECT    9   47
CONECT   10   11   12   48
CONECT   11   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   16
CONECT   15   54   55   56
CONECT   16   17   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   21   21
CONECT   20   62   63   64
CONECT   21   22   65
CONECT   22   23   66   67
CONECT   23   24
CONECT   24   25   33   68
CONECT   25   26
CONECT   26   27   29   69
CONECT   27   28   70   71
CONECT   28   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77
CONECT   34   78
END

HMDB0038539
     RDKit          3D
Goshonoside F1
 78 80  0  0  0  0  0  0  0  0999 V2000
   -1.6137    2.2718   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    1.2184    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.4036    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.6269    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.1238    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.5976    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123    0.7868    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    1.9707   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    2.8943    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406   -0.1952   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3114    0.6091   -2.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.3752   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -0.9382   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.8209   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.2811    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.1954   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.5489   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -0.2587   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.9060   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -2.3563   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -0.0984    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.5813    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.1909    1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.5813    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.5610   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.0802    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    2.5437    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    3.2416    0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217    0.3309   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    0.6778   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -1.1432   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602   -1.8073    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -1.4450    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -2.7817    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    2.2670   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    3.2560   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.4664    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.9704    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    1.3433    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.0407    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -0.9879    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4068    0.8287    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   -0.0712    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    1.7706    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    2.3503   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    2.0423   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    3.6710    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566   -0.5770   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.8102   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.8034   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -2.1503   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.8237   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.0309   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -2.7020    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.8897   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -2.3501    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.7129    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.6122   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.0219   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.7026   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.8078   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.9323   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.7577   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -2.6516    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    1.0015    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.2852    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.6913    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.1730   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.9168    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    2.8756    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    2.6297   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    4.0310   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    0.5539    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    0.0764   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -1.5720   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -1.1956    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -1.2718    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -2.8916   -0.2835 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 16  2  1  0
 33 24  1  0
 14  5  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₈

Average Molecular Weight

484.6228

Monoisotopic Molecular Weight

484.303618384

IUPAC Name

2-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

90851-24-4

SMILES

C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H44O8/c1-15(10-12-33-24-23(32)22(31)21(30)18(13-27)34-24)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-28/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+

InChI Key

JAFZKPLEKRHFFD-XNTDXEJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Labdane diterpenoid
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038539)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038539)

Source

Endogenous

Endogenous (HMDB: HMDB0038539)

Plant

Plant (HMDB: HMDB0038539)

Animal

Animal (HMDB: HMDB0038539)

Exogenous

Food

Food (HMDB: HMDB0038539)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038539)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038539)

Cellular process

Cell signaling (HMDB: HMDB0038539)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038539)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038539)

Nutrient

Nutrient (HMDB: HMDB0038539)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038539)

Emulsifier (HMDB: HMDB0038539)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95 - 98 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9.62 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	0.4 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.88	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.76 m³·mol⁻¹	ChemAxon
Polarizability	54.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	212.849	31661259
DarkChem	[M-H]-	203.266	31661259
DeepCCS	[M-2H]-	243.585	30932474
DeepCCS	[M+Na]+	219.1	30932474
AllCCS	[M+H]+	219.5	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Goshonoside F1	C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O	2776.2	Standard polar	33892256
Goshonoside F1	C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O	3576.5	Standard non polar	33892256
Goshonoside F1	C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O	4046.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Goshonoside F1,1TMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O	3915.9	Semi standard non polar	33892256
Goshonoside F1,1TMS,isomer #2	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O	3926.9	Semi standard non polar	33892256
Goshonoside F1,1TMS,isomer #3	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3929.5	Semi standard non polar	33892256
Goshonoside F1,1TMS,isomer #4	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3943.5	Semi standard non polar	33892256
Goshonoside F1,1TMS,isomer #5	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3924.9	Semi standard non polar	33892256
Goshonoside F1,1TMS,isomer #6	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3935.0	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O	3852.9	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #10	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3898.0	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #11	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3871.9	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #12	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3892.0	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #13	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3879.6	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #14	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3884.9	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #15	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3896.9	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #2	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3848.6	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #3	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3856.3	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #4	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3830.7	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #5	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3837.9	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #6	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3855.3	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #7	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3858.1	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #8	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3823.5	Semi standard non polar	33892256
Goshonoside F1,2TMS,isomer #9	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3837.0	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3767.1	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #10	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3789.6	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #11	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3800.9	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #12	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3766.9	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #13	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3790.2	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #14	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3773.3	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #15	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3779.7	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #16	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3789.2	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #17	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3840.9	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #18	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3858.2	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #19	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3844.6	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #2	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3771.3	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #20	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3843.1	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #3	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3743.6	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #4	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3754.0	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #5	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3793.5	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #6	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3761.5	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #7	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3785.0	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #8	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3773.8	Semi standard non polar	33892256
Goshonoside F1,3TMS,isomer #9	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3778.1	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3732.6	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #10	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3758.4	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #11	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3755.4	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #12	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3774.3	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #13	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3757.0	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #14	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3761.9	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #15	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3858.3	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #2	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3697.8	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #3	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3721.1	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #4	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3705.1	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #5	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3709.4	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #6	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3714.8	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #7	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3757.0	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #8	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3770.1	Semi standard non polar	33892256
Goshonoside F1,4TMS,isomer #9	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3759.3	Semi standard non polar	33892256
Goshonoside F1,5TMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3703.9	Semi standard non polar	33892256
Goshonoside F1,5TMS,isomer #2	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3724.5	Semi standard non polar	33892256
Goshonoside F1,5TMS,isomer #3	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3699.0	Semi standard non polar	33892256
Goshonoside F1,5TMS,isomer #4	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3684.1	Semi standard non polar	33892256
Goshonoside F1,5TMS,isomer #5	C=C1CCC2C(C)(CO[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3788.2	Semi standard non polar	33892256
Goshonoside F1,5TMS,isomer #6	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3786.5	Semi standard non polar	33892256
Goshonoside F1,1TBDMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O	4130.3	Semi standard non polar	33892256
Goshonoside F1,1TBDMS,isomer #2	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O	4132.0	Semi standard non polar	33892256
Goshonoside F1,1TBDMS,isomer #3	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4152.7	Semi standard non polar	33892256
Goshonoside F1,1TBDMS,isomer #4	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4171.8	Semi standard non polar	33892256
Goshonoside F1,1TBDMS,isomer #5	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4151.3	Semi standard non polar	33892256
Goshonoside F1,1TBDMS,isomer #6	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4167.1	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O	4295.6	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #10	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4358.2	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #11	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4326.8	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #12	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4355.1	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #13	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4349.1	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #14	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4357.7	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #15	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4363.3	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #2	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4296.5	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #3	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4308.6	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #4	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4277.2	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #5	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4295.5	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #6	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4308.3	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #7	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4323.4	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #8	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4288.3	Semi standard non polar	33892256
Goshonoside F1,2TBDMS,isomer #9	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4309.9	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #1	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4422.0	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #10	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4461.6	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #11	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4477.3	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #12	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4451.7	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #13	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4466.7	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #14	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4472.3	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #15	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4472.1	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #16	C=C1CCC2C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4484.4	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #17	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(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)C1O	4523.3	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #18	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4535.3	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #19	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4530.9	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #2	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4441.3	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #20	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4539.4	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #3	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4410.7	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #4	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4422.3	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #5	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4464.4	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #6	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4439.3	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #7	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4450.9	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #8	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4452.1	Semi standard non polar	33892256
Goshonoside F1,3TBDMS,isomer #9	C=C1CCC2C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4452.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Goshonoside F1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-3323900000-9275956e5b59751d9fe8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goshonoside F1 GC-MS (2 TMS) - 70eV, Positive	splash10-03k9-7721339000-ca2392f297ec82d18e1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goshonoside F1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Goshonoside F1 10V, Positive-QTOF	splash10-014s-0021900000-ba462be1e8267b26d59e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 20V, Positive-QTOF	splash10-0a4s-2279500000-dbb505666a32a1463089	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 40V, Positive-QTOF	splash10-0bti-6592400000-699ee0c1032d5aa93763	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 10V, Negative-QTOF	splash10-001i-1203900000-3df18c259c75b3a3ffdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 20V, Negative-QTOF	splash10-0it9-3902500000-ab71ab01c2768f8fbafa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 40V, Negative-QTOF	splash10-0abc-9212000000-ddaa78a7d2f26778a683	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 10V, Negative-QTOF	splash10-001i-0000900000-5a4cc47cdee7affd2d99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 20V, Negative-QTOF	splash10-001i-4103900000-5f4b289538dc8b4e3d25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 40V, Negative-QTOF	splash10-0a4i-9000100000-47e239c16df04807fd06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 10V, Positive-QTOF	splash10-000i-0052900000-d5896218b5b6a6b23a10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 20V, Positive-QTOF	splash10-00kr-4479400000-c43684b629d6a21ad928	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F1 40V, Positive-QTOF	splash10-0a4m-9114000000-18e983704a403df36921	2021-09-22	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

FDB017925

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

13855760

PDB ID

Not Available

ChEBI ID

172710

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869231

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 Goshonoside F1 (HMDB0038539)

MOL for HMDB0038539 (Goshonoside F1)

3D MOL for HMDB0038539 (Goshonoside F1)

3D SDF for HMDB0038539 (Goshonoside F1)

3D-SDF for HMDB0038539 (Goshonoside F1)

PDB for HMDB0038539 (Goshonoside F1)

3D PDB for HMDB0038539 (Goshonoside F1)

SMILES for HMDB0038539 (Goshonoside F1)

INCHI for HMDB0038539 (Goshonoside F1)

Structure for HMDB0038539 (Goshonoside F1)

3D Structure for HMDB0038539 (Goshonoside F1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra