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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:39:01 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034745

Secondary Accession Numbers

HMDB34745

Metabolite Identification

Common Name

Ginsenoside Rf

Description

TG(20:0/20:0/20:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(20:0/20:0/20:0) is made up of one eicosanoyl(R1), one eicosanoyl(R2), and one eicosanoyl(R3).

Structure

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


  Mrv0541 02241215032D          

 56 61  0  0  0  0            999 V2000
    1.9547    5.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    3.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    5.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    2.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -1.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -3.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -4.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -5.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -5.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -6.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -5.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -4.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -3.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -3.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -6.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -3.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 49  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 51  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 53  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0034745
     RDKit          3D
Ginsenoside Rf
128133  0  0  0  0  0  0  0  0999 V2000
    8.2192    3.2505    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    2.3988    4.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    2.8651    5.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    1.2341    3.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    0.6969    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265    0.5294    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -0.3732    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -1.7190    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    0.1291    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.2572   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.2172   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    1.2008   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.1654   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.2559   -2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.9826   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -2.4201   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -2.6855   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -2.8836   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -1.9877   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -2.6356   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -3.5006    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -3.6480   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -3.8478   -2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -3.6156   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -3.8299   -2.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.2330   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.3785    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -1.4102   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.6506   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.2909   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.1006    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.2243    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    2.0930    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.6290    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8505    2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    1.5604    2.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    0.8549    3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.4823    3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    0.8585    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -0.3720    2.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    1.2217    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    0.6426   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028    1.4704   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.7400   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240    2.9764   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    3.5296   -3.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    4.7704   -3.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    2.7942   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1088    3.7777   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912    1.4247   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0106    0.5261   -2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    0.9438   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1467   -0.4551   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.1341   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.5946   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -0.2270   -2.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040    2.7538    3.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510    4.1976    4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.4490    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    2.0165    5.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    3.4336    6.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.5064    5.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630    0.6496    4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    1.4310    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753   -0.2406    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581    0.0408    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    1.5043    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -1.5595    2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -2.1460    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -2.4374    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.5786    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -0.4278   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.7601   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    1.7388    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.4341    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.9346   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.7831   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -0.6201   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.9001   -3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -0.8229    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -3.0372    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -2.9246   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -3.9122   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -3.0282   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.9024    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -4.5720    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376   -3.5381    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -3.0850    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -4.6165   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -3.2960   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -3.3450   -3.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -4.9458   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -4.4175   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -4.6739   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -3.4563    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -2.0949    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -1.8316    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.5068   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.3855   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -1.8203   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -1.5636   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    0.4679   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    1.8277   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    2.5569    3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.6252    3.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.1636    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    1.7014    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.2320    4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -0.9739    3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    1.6037    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2103    2.3386    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5442    3.7175   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0300    2.9200   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241215032D          

 56 61  0  0  0  0            999 V2000
    1.9547    5.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5005   -3.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3575   -6.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -3.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
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  6  7  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 49  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 51  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 53  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 45 53  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034745

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3

> <INCHI_KEY>
UZIOUZHBUYLDHW-UHFFFAOYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.38621997401151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.681501716666665

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.697392382102333

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088800853764244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9275261399973713

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.6550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034745
     RDKit          3D
Ginsenoside Rf
128133  0  0  0  0  0  0  0  0999 V2000
    8.2192    3.2505    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    2.3988    4.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    2.8651    5.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    1.2341    3.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    0.6969    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265    0.5294    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -0.3732    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -1.7190    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    0.1291    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.2572   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.2172   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    1.2008   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.1654   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.2559   -2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.9826   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -2.4201   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -2.6855   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -2.8836   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -1.9877   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -2.6356   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -3.5006    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -3.6480   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -3.8478   -2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -3.6156   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -3.8299   -2.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.2330   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.3785    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -1.4102   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.6506   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.2909   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.1006    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.2243    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    2.0930    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.6290    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8505    2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.649   9.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.251   7.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.339   6.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.941   5.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.453   5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   1.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.464   1.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.370   2.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.464   3.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001   3.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667   4.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.667   3.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.667   1.869   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.667   1.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.001   0.330   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.667   5.719   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.667  -0.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667  -1.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.999  -0.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.999   1.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.999   2.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.073  10.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.561  10.501   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.958  11.987   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.333   1.869   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.668   1.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.668  -0.440   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.999  -1.210   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.324  -2.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.333  -1.210   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.343  -2.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.427   4.951   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.667  -2.749   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.667  -3.519   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.001  -2.749   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.333  -3.519   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.668  -2.749   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.999  -3.519   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.333  -7.368   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.999  -8.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.999  -9.678   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.333 -10.448   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.001 -11.987   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.001 -10.448   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.667  -9.678   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.667  -8.138   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.667  -7.368   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.667  -5.829   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.667  -5.059   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.001  -5.829   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.333  -5.059   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.668  -5.829   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.667 -10.448   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.667 -11.987   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.001  -7.368   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.771   0.535   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   32                                             
CONECT    5    4                                                            
CONECT    6    7   10   14   56                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14    6   13   15   17                                             
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   30                                                  
CONECT   20   13   19   21   25                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   22   24                                                  
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   27   29   31                                             
CONECT   31   30                                                            
CONECT   32    4                                                            
CONECT   33   18   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   51                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   39   41   47                                                  
CONECT   41   40   42   53                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   43   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   40   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   34   48   50                                                  
CONECT   50   49   51   55                                                  
CONECT   51   36   50   52                                                  
CONECT   52   51                                                            
CONECT   53   41   45   54                                                  
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56    6                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0034745
HETATM    1  C1  UNL     1       8.219   3.251   3.783  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.100   2.399   4.251  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.292   2.865   5.405  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.785   1.234   3.698  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.540   0.697   2.565  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.827   0.529   1.289  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.611  -0.373   1.289  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.054  -1.719   1.708  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.729   0.129   2.259  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.926  -0.257  -0.054  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.516   1.217  -0.230  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.071   1.201  -0.711  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.867  -0.165  -1.266  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.619  -0.256  -2.568  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.659  -0.983  -0.236  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.749  -2.420  -0.665  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.874  -2.685  -1.433  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.476  -2.884  -1.345  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.351  -1.988  -0.937  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.009  -2.636  -0.916  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.190  -3.501   0.313  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.002  -3.648  -2.073  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.359  -3.848  -2.652  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.476  -3.616  -1.708  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.666  -3.830  -2.450  1.00  0.00           O  
HETATM   26  C23 UNL     1      -2.489  -2.233  -1.084  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.177  -2.379   0.197  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.383  -1.410  -2.031  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.133  -1.651  -1.154  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.937  -0.291  -0.640  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.737   0.101   0.408  1.00  0.00           O  
HETATM   32  C28 UNL     1      -2.415   1.224   0.351  1.00  0.00           C  
HETATM   33  O5  UNL     1      -1.709   2.093   1.270  1.00  0.00           O  
HETATM   34  C29 UNL     1      -1.676   1.629   2.534  1.00  0.00           C  
HETATM   35  C30 UNL     1      -0.411   0.850   2.888  1.00  0.00           C  
HETATM   36  O6  UNL     1       0.744   1.560   2.760  1.00  0.00           O  
HETATM   37  C31 UNL     1      -2.807   0.855   3.082  1.00  0.00           C  
HETATM   38  O7  UNL     1      -2.397  -0.482   3.396  1.00  0.00           O  
HETATM   39  C32 UNL     1      -4.015   0.859   2.243  1.00  0.00           C  
HETATM   40  O8  UNL     1      -4.701  -0.372   2.268  1.00  0.00           O  
HETATM   41  C33 UNL     1      -3.845   1.222   0.796  1.00  0.00           C  
HETATM   42  O9  UNL     1      -4.739   0.643  -0.072  1.00  0.00           O  
HETATM   43  C34 UNL     1      -5.703   1.470  -0.587  1.00  0.00           C  
HETATM   44  O10 UNL     1      -5.518   1.740  -1.951  1.00  0.00           O  
HETATM   45  C35 UNL     1      -6.124   2.976  -2.193  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.629   3.530  -3.492  1.00  0.00           C  
HETATM   47  O11 UNL     1      -6.239   4.770  -3.730  1.00  0.00           O  
HETATM   48  C37 UNL     1      -7.600   2.794  -2.093  1.00  0.00           C  
HETATM   49  O12 UNL     1      -8.109   3.778  -1.234  1.00  0.00           O  
HETATM   50  C38 UNL     1      -7.991   1.425  -1.596  1.00  0.00           C  
HETATM   51  O13 UNL     1      -8.011   0.526  -2.648  1.00  0.00           O  
HETATM   52  C39 UNL     1      -7.105   0.944  -0.454  1.00  0.00           C  
HETATM   53  O14 UNL     1      -7.147  -0.455  -0.519  1.00  0.00           O  
HETATM   54  C40 UNL     1       0.507   0.134  -0.442  1.00  0.00           C  
HETATM   55  C41 UNL     1       1.437  -0.595  -1.418  1.00  0.00           C  
HETATM   56  C42 UNL     1       1.002  -0.227  -2.771  1.00  0.00           C  
HETATM   57  H1  UNL     1       9.204   2.754   3.910  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.251   4.198   4.354  1.00  0.00           H  
HETATM   59  H3  UNL     1       8.043   3.449   2.690  1.00  0.00           H  
HETATM   60  H4  UNL     1       5.873   2.016   5.989  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.997   3.434   6.077  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.437   3.506   5.098  1.00  0.00           H  
HETATM   63  H7  UNL     1       5.963   0.650   4.090  1.00  0.00           H  
HETATM   64  H8  UNL     1       8.388   1.431   2.351  1.00  0.00           H  
HETATM   65  H9  UNL     1       8.075  -0.241   2.839  1.00  0.00           H  
HETATM   66  H10 UNL     1       7.558   0.041   0.562  1.00  0.00           H  
HETATM   67  H11 UNL     1       6.541   1.504   0.819  1.00  0.00           H  
HETATM   68  H12 UNL     1       6.602  -1.560   2.692  1.00  0.00           H  
HETATM   69  H13 UNL     1       6.835  -2.146   1.042  1.00  0.00           H  
HETATM   70  H14 UNL     1       5.265  -2.437   2.003  1.00  0.00           H  
HETATM   71  H15 UNL     1       4.112  -0.579   2.609  1.00  0.00           H  
HETATM   72  H16 UNL     1       5.726  -0.428  -0.793  1.00  0.00           H  
HETATM   73  H17 UNL     1       5.177   1.760  -0.915  1.00  0.00           H  
HETATM   74  H18 UNL     1       4.582   1.739   0.767  1.00  0.00           H  
HETATM   75  H19 UNL     1       2.454   1.434   0.167  1.00  0.00           H  
HETATM   76  H20 UNL     1       2.985   1.935  -1.546  1.00  0.00           H  
HETATM   77  H21 UNL     1       3.723   0.783  -3.007  1.00  0.00           H  
HETATM   78  H22 UNL     1       4.663  -0.620  -2.471  1.00  0.00           H  
HETATM   79  H23 UNL     1       3.175  -0.900  -3.331  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.099  -0.823   0.723  1.00  0.00           H  
HETATM   81  H25 UNL     1       3.850  -3.037   0.246  1.00  0.00           H  
HETATM   82  H26 UNL     1       5.667  -2.925  -0.894  1.00  0.00           H  
HETATM   83  H27 UNL     1       2.196  -3.912  -0.958  1.00  0.00           H  
HETATM   84  H28 UNL     1       2.604  -3.028  -2.429  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.543  -1.902   0.189  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.370  -4.572   0.097  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.838  -3.538   0.806  1.00  0.00           H  
HETATM   88  H32 UNL     1      -0.823  -3.085   1.088  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.470  -4.616  -1.740  1.00  0.00           H  
HETATM   90  H34 UNL     1       0.656  -3.296  -2.892  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.504  -3.345  -3.646  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.416  -4.946  -2.928  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.496  -4.418  -0.940  1.00  0.00           H  
HETATM   94  H38 UNL     1      -4.101  -4.674  -2.246  1.00  0.00           H  
HETATM   95  H39 UNL     1      -3.236  -3.456   0.553  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.246  -2.095   0.077  1.00  0.00           H  
HETATM   97  H41 UNL     1      -2.805  -1.832   1.058  1.00  0.00           H  
HETATM   98  H42 UNL     1      -4.448  -1.507  -1.721  1.00  0.00           H  
HETATM   99  H43 UNL     1      -2.995  -0.386  -2.045  1.00  0.00           H  
HETATM  100  H44 UNL     1      -3.274  -1.820  -3.069  1.00  0.00           H  
HETATM  101  H45 UNL     1      -1.040  -1.564  -2.305  1.00  0.00           H  
HETATM  102  H46 UNL     1      -1.271   0.468  -1.422  1.00  0.00           H  
HETATM  103  H47 UNL     1      -2.367   1.828  -0.577  1.00  0.00           H  
HETATM  104  H48 UNL     1      -1.581   2.557   3.189  1.00  0.00           H  
HETATM  105  H49 UNL     1      -0.534   0.625   3.998  1.00  0.00           H  
HETATM  106  H50 UNL     1      -0.426  -0.164   2.440  1.00  0.00           H  
HETATM  107  H51 UNL     1       1.252   1.701   3.574  1.00  0.00           H  
HETATM  108  H52 UNL     1      -3.111   1.232   4.118  1.00  0.00           H  
HETATM  109  H53 UNL     1      -3.181  -0.974   3.736  1.00  0.00           H  
HETATM  110  H54 UNL     1      -4.744   1.604   2.698  1.00  0.00           H  
HETATM  111  H55 UNL     1      -5.374  -0.346   1.541  1.00  0.00           H  
HETATM  112  H56 UNL     1      -4.210   2.339   0.793  1.00  0.00           H  
HETATM  113  H57 UNL     1      -5.574   2.481  -0.101  1.00  0.00           H  
HETATM  114  H58 UNL     1      -5.730   3.667  -1.391  1.00  0.00           H  
HETATM  115  H59 UNL     1      -5.826   2.877  -4.364  1.00  0.00           H  
HETATM  116  H60 UNL     1      -4.544   3.718  -3.415  1.00  0.00           H  
HETATM  117  H61 UNL     1      -5.607   5.498  -3.606  1.00  0.00           H  
HETATM  118  H62 UNL     1      -8.030   2.920  -3.110  1.00  0.00           H  
HETATM  119  H63 UNL     1      -8.612   3.363  -0.480  1.00  0.00           H  
HETATM  120  H64 UNL     1      -9.016   1.553  -1.138  1.00  0.00           H  
HETATM  121  H65 UNL     1      -7.545   0.856  -3.460  1.00  0.00           H  
HETATM  122  H66 UNL     1      -7.504   1.278   0.531  1.00  0.00           H  
HETATM  123  H67 UNL     1      -8.077  -0.762  -0.634  1.00  0.00           H  
HETATM  124  H68 UNL     1       0.579   1.242  -0.557  1.00  0.00           H  
HETATM  125  H69 UNL     1       0.933  -0.159   0.537  1.00  0.00           H  
HETATM  126  H70 UNL     1       0.103   0.435  -2.851  1.00  0.00           H  
HETATM  127  H71 UNL     1       1.734   0.512  -3.246  1.00  0.00           H  
HETATM  128  H72 UNL     1       0.959  -1.037  -3.528  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4    4
CONECT    3   60   61   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8    9   10
CONECT    8   68   69   70
CONECT    9   71
CONECT   10   11   15   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   15   55
CONECT   14   77   78   79
CONECT   15   16   80
CONECT   16   17   18   81
CONECT   17   82
CONECT   18   19   83   84
CONECT   19   20   55   85
CONECT   20   21   22   29
CONECT   21   86   87   88
CONECT   22   23   89   90
CONECT   23   24   91   92
CONECT   24   25   26   93
CONECT   25   94
CONECT   26   27   28   29
CONECT   27   95   96   97
CONECT   28   98   99  100
CONECT   29   30  101
CONECT   30   31   54  102
CONECT   31   32
CONECT   32   33   41  103
CONECT   33   34
CONECT   34   35   37  104
CONECT   35   36  105  106
CONECT   36  107
CONECT   37   38   39  108
CONECT   38  109
CONECT   39   40   41  110
CONECT   40  111
CONECT   41   42  112
CONECT   42   43
CONECT   43   44   52  113
CONECT   44   45
CONECT   45   46   48  114
CONECT   46   47  115  116
CONECT   47  117
CONECT   48   49   50  118
CONECT   49  119
CONECT   50   51   52  120
CONECT   51  121
CONECT   52   53  122
CONECT   53  123
CONECT   54   55  124  125
CONECT   55   56
CONECT   56  126  127  128
END

HMDB0034745
     RDKit          3D
Ginsenoside Rf
128133  0  0  0  0  0  0  0  0999 V2000
    8.2192    3.2505    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    2.3988    4.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    2.8651    5.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    1.2341    3.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    0.6969    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265    0.5294    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -0.3732    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -1.7190    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    0.1291    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.2572   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.2172   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    1.2008   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.1654   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.2559   -2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.9826   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -2.4201   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -2.6855   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -2.8836   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -1.9877   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -2.6356   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -3.5006    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -3.6480   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -3.8478   -2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -3.6156   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -3.8299   -2.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.2330   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.3785    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -1.4102   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.6506   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.2909   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.1006    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.2243    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    2.0930    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.6290    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8505    2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    1.5604    2.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    0.8549    3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.4823    3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    0.8585    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -0.3720    2.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    1.2217    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    0.6426   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028    1.4704   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.7400   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240    2.9764   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    3.5296   -3.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    4.7704   -3.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    2.7942   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1088    3.7777   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912    1.4247   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0106    0.5261   -2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    0.9438   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1467   -0.4551   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.1341   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.5946   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -0.2270   -2.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040    2.7538    3.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510    4.1976    4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.4490    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    2.0165    5.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    3.4336    6.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.5064    5.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630    0.6496    4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5413    1.5043    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0771   -0.7624   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    1.2418   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -0.1591    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    0.4346   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    0.5117   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -1.0370   -3.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Arachidonyl-2-arachidonyl-3-arachidonyl-glycerol	HMDB
TAG(20:0/20:0/20:0)	HMDB
TAG(60:0)	HMDB
TG(60:0)	HMDB
Tracylglycerol(20:0/20:0/20:0)	HMDB
Tracylglycerol(60:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Eicosanoyl-2-eicosanoyl-3-eicosanoyl-glycerol	HMDB
Panaxoside RF	HMDB

Chemical Formula

C₄₂H₇₂O₁₄

Average Molecular Weight

801.0127

Monoisotopic Molecular Weight

800.492207012

IUPAC Name

2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

52286-58-5

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3

InChI Key

UZIOUZHBUYLDHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03010003 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034745)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034745)

Source

Endogenous

Endogenous (HMDB: HMDB0034745)

Plant

Plant (HMDB: HMDB0034745)

Animal

Animal (HMDB: HMDB0034745)

Exogenous

Food

Food (HMDB: HMDB0034745)

Tea

Herb and spice

Spice

Ginseng (FooDB: FOOD00219)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034745)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034745)

Cellular process

Cell signaling (HMDB: HMDB0034745)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034745)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034745)

Nutrient

Nutrient (HMDB: HMDB0034745)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034745)

Emulsifier (HMDB: HMDB0034745)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 198 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.13	ALOGPS
logP	0.68	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	203.66 m³·mol⁻¹	ChemAxon
Polarizability	88.39 Å³	ChemAxon
Number of Rings	6	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-2H]-	305.235	30932474
DeepCCS	[M+Na]+	279.61	30932474
AllCCS	[M+H]+	271.9	32859911
AllCCS	[M+H-H2O]+	271.7	32859911
AllCCS	[M+NH4]+	272.0	32859911
AllCCS	[M+Na]+	272.0	32859911
AllCCS	[M-H]-	243.3	32859911
AllCCS	[M+Na-2H]-	249.4	32859911
AllCCS	[M+HCOO]-	256.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Rf	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3719.6	Standard polar	33892256
Ginsenoside Rf	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5154.7	Standard non polar	33892256
Ginsenoside Rf	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5920.4	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 - Ginsenoside Rf GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rf GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0002-1500101900-4e930bc41c73ab71c434	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0002-1400000900-06455f777cf2e0b38d6c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0udi-3900200000-2f5d677d21969f1617e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0h00-2902400000-0626d96ae050973faff5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0002-1500102900-5a584ce5efa185f6dac5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0w29-4900300000-a1d97074354309153cfc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0002-0000000900-926073605a09063fe478	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Negative-QTOF	splash10-0002-0100000900-8cf91b493550afe6a10d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0002-0100000900-41c53078a081a1f0902e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0002-0100000900-a3b0a64b4443169fbe90	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rf 6V, Positive-QTOF	splash10-0002-0100000900-e520d0ef04a961a9617c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 10V, Positive-QTOF	splash10-0l3r-0100807910-316b9062beb333d79428	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 20V, Positive-QTOF	splash10-0adi-0100905100-69cdc692398b8ba49600	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 40V, Positive-QTOF	splash10-0729-2400902100-d8ddbdc4aab060cdd033	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 10V, Negative-QTOF	splash10-0ars-1400709800-07011160d60cc8065218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 20V, Negative-QTOF	splash10-05r0-1700906200-0dcafe0db60baddeb09f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 40V, Negative-QTOF	splash10-004i-5500900000-0b16b2d6b551a575d489	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 10V, Negative-QTOF	splash10-0002-0000001900-e1bba16532b9009d03bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 20V, Negative-QTOF	splash10-052b-5100005900-d90fea9fb1e5e484903c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 40V, Negative-QTOF	splash10-0a4l-9000015100-8d77f68a74fd45eb1d7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 10V, Positive-QTOF	splash10-0gc0-0100002920-4a35e4c2c886d718fcb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 20V, Positive-QTOF	splash10-0w29-6800112930-d68e8b549d1603fffd87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rf 40V, Positive-QTOF	splash10-014i-9100001000-3f5b0ccbb9f7f463203d	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

FDB000704

KNApSAcK ID

Not Available

Chemspider ID

455365

KEGG Compound ID

C00422

BioCyc ID

Triacylglycerols

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

4702

PubChem Compound

522017

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ginsenoside Rf (HMDB0034745)

MOL for HMDB0034745 (Ginsenoside Rf)

3D MOL for HMDB0034745 (Ginsenoside Rf)

3D SDF for HMDB0034745 (Ginsenoside Rf)

3D-SDF for HMDB0034745 (Ginsenoside Rf)

PDB for HMDB0034745 (Ginsenoside Rf)

3D PDB for HMDB0034745 (Ginsenoside Rf)

SMILES for HMDB0034745 (Ginsenoside Rf)

INCHI for HMDB0034745 (Ginsenoside Rf)

Structure for HMDB0034745 (Ginsenoside Rf)

3D Structure for HMDB0034745 (Ginsenoside Rf)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra