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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:44 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031831

Secondary Accession Numbers

HMDB31831

Metabolite Identification

Common Name

(20E)-Ginsenoside F4

Description

(20E)-Ginsenoside F4 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on (20E)-Ginsenoside F4.

Structure

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


  Mrv0541 02241210262D          

 54 59  0  0  0  0            999 V2000
   -3.5679    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    3.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    4.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    4.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -3.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 22 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 45  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
M  END

HMDB0031831
     RDKit          3D
(20E)-Ginsenoside F4
124129  0  0  0  0  0  0  0  0999 V2000
   10.0206   -4.2951    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653   -3.0690   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.8180   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6744   -2.2994    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -1.0795    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -1.1047    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -1.0325   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -0.9186   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -1.1553    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -2.2357   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.9487   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.4788   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.5099    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.0231   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.9943   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.6827   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    2.0745   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    1.6814   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.7336   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    3.9861   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    3.1511    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    4.5163    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    4.4712    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    5.7536    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    3.4923    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.2362   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.1204    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    2.3691   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.0548    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.5457    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.0661    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.4474    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -0.0812    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.4732    4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527    0.0699    3.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.5509    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.8231    4.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.2710    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -3.5585    2.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -1.4689    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.2729    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.5207   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.3259   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408   -0.4284   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    0.8243   -3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -1.6021   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -2.5582   -3.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0338   -2.1971   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.2573   -1.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -2.5961   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -2.9649    0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.0163   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.2541   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -0.4430   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -5.1590    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -4.1993    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463   -4.3167    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940   -3.1043   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154   -3.4131   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348   -1.7563   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808   -2.5422    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667   -0.1554    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -0.9688   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -1.1917    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    0.0929   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643   -1.5840   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -1.1948   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -1.5767    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -3.2115   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -2.1934   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -2.6101    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -2.3428   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    0.4197    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -1.1791    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -1.0824    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    0.5496    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.5779   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    1.9664    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    2.9090   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.4927   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.8591   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    4.3563   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    3.6754   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    4.7959   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    3.2952    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.5225    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    5.3398    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.7102    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    4.3289    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    6.3885    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    5.3177   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    3.8103   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    4.0326   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    2.9819    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    4.0755    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    2.4023    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    2.1413   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.9547    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1252    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.4205    4.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    0.0978    5.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355    1.5783    4.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034   -0.4750    4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -1.9419    4.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -2.5607    4.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -2.4242    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -3.7644    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.8430    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -1.8681   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210262D          

 54 59  0  0  0  0            999 V2000
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 17 26  1  0  0  0  0
 22 34  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
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 39 40  1  0  0  0  0
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 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031831

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(\C)=C\CC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+

> <INCHI_KEY>
QOMBXPYXWGTFNR-CIAFOILYSA-N

> <FORMULA>
C42H70O12

> <MOLECULAR_WEIGHT>
766.998

> <EXACT_MASS>
766.486727704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
85.8591942826015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.638039426999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.71675904708382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099188634372192

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44697468290034237

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
201.27920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031831
     RDKit          3D
(20E)-Ginsenoside F4
124129  0  0  0  0  0  0  0  0999 V2000
   10.0206   -4.2951    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653   -3.0690   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.8180   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6744   -2.2994    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -1.0795    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -1.1047    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -1.0325   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -0.9186   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -1.1553    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -2.2357   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.9487   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.4788   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.5099    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.0231   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.9943   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.6827   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    2.0745   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    1.6814   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.7336   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    3.9861   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    3.1511    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    4.5163    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    4.4712    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    5.7536    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    3.4923    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.2362   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.1204    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    2.3691   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.0548    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.5457    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.0661    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.4474    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -0.0812    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.4732    4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527    0.0699    3.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.5509    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.8231    4.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.2710    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -3.5585    2.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -1.4689    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.2729    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.5207   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.3259   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408   -0.4284   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    0.8243   -3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -1.6021   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -2.5582   -3.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2875   -2.9649    0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0513   -0.4430   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -5.1590    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -4.1993    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463   -4.3167    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940   -3.1043   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6796   -2.1441    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0661   -0.6038   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -1.2824   -2.4245 H   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      -6.660   2.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.660   1.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.327   0.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.997   1.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.997   2.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.327   3.446   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.663   0.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.333   1.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333   2.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.663   3.446   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005   3.446   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.005   4.979   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.333   5.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.663   4.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.451   2.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.348   4.214   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.451   5.449   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.996   0.366   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.098  -0.969   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.557  -0.969   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.997   4.214   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.663  -1.175   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.333   4.214   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.333   7.285   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.005   1.905   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.929   6.913   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.899   8.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.437   7.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.835   8.721   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.324   9.119   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.660   8.349   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.996   9.119   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.660   6.808   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.037  -1.661   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.393  -1.083   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.610  -2.043   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.397  -3.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.033  -4.142   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.246  -3.196   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.674  -3.774   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.249  -5.665   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.607  -4.512   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.039  -1.465   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.247   0.071   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.444  -5.110   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.985  -5.115   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.753  -6.453   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.985  -7.786   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.444  -7.786   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.679  -6.453   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.761  -3.782   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.295  -6.453   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.756  -9.119   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.671  -9.119   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   25                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   26                                                  
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    7   34                                                       
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   11                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39   45                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
CONECT   45   40   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   54                                                  
CONECT   50   45   49                                                       
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   48                                                            
CONECT   54   49                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0031831
HETATM    1  C1  UNL     1      10.021  -4.295   0.469  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.365  -3.069  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.555  -2.818  -1.562  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.674  -2.299   0.681  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.000  -1.079   0.184  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.542  -1.105   0.440  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.568  -1.032  -0.479  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.979  -0.919  -1.877  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.196  -1.155   0.055  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.430  -2.236  -0.723  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.043  -1.949  -0.315  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.878  -0.479  -0.007  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.396  -0.510   1.456  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.293   0.023  -0.018  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.661   0.994  -1.025  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.817   1.683  -0.545  1.00  0.00           O  
HETATM   17  C16 UNL     1       2.652   2.074  -1.313  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.219   1.681  -1.177  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.440   2.734  -0.435  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.623   3.986  -1.317  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.874   3.151   0.894  1.00  0.00           C  
HETATM   22  C21 UNL     1       0.211   4.516   1.173  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.250   4.471   1.071  1.00  0.00           C  
HETATM   24  O2  UNL     1      -1.730   5.754   0.773  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.884   3.492   0.113  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.400   4.236  -1.138  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.174   3.120   0.828  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.045   2.369  -0.328  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.143   1.055   0.340  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.440   0.546   0.430  1.00  0.00           O  
HETATM   31  C28 UNL     1      -2.769  -0.066   1.594  1.00  0.00           C  
HETATM   32  O4  UNL     1      -3.863   0.447   2.296  1.00  0.00           O  
HETATM   33  C29 UNL     1      -3.809  -0.081   3.572  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.003   0.473   4.339  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.153   0.070   3.660  1.00  0.00           O  
HETATM   36  C31 UNL     1      -3.709  -1.551   3.690  1.00  0.00           C  
HETATM   37  O6  UNL     1      -2.867  -1.823   4.798  1.00  0.00           O  
HETATM   38  C32 UNL     1      -3.188  -2.271   2.466  1.00  0.00           C  
HETATM   39  O7  UNL     1      -3.711  -3.559   2.332  1.00  0.00           O  
HETATM   40  C33 UNL     1      -3.305  -1.469   1.215  1.00  0.00           C  
HETATM   41  O8  UNL     1      -4.534  -1.273   0.707  1.00  0.00           O  
HETATM   42  C34 UNL     1      -4.804  -1.521  -0.607  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.270  -0.326  -1.151  1.00  0.00           O  
HETATM   44  C35 UNL     1      -5.641  -0.428  -2.474  1.00  0.00           C  
HETATM   45  C36 UNL     1      -6.274   0.824  -3.006  1.00  0.00           C  
HETATM   46  C37 UNL     1      -6.490  -1.602  -2.801  1.00  0.00           C  
HETATM   47  O10 UNL     1      -5.864  -2.558  -3.596  1.00  0.00           O  
HETATM   48  C38 UNL     1      -7.034  -2.197  -1.523  1.00  0.00           C  
HETATM   49  O11 UNL     1      -7.847  -3.257  -1.842  1.00  0.00           O  
HETATM   50  C39 UNL     1      -5.870  -2.596  -0.645  1.00  0.00           C  
HETATM   51  O12 UNL     1      -6.287  -2.965   0.632  1.00  0.00           O  
HETATM   52  C40 UNL     1      -0.494   0.016  -0.590  1.00  0.00           C  
HETATM   53  C41 UNL     1       0.937   0.254  -0.923  1.00  0.00           C  
HETATM   54  C42 UNL     1       1.051  -0.443  -2.304  1.00  0.00           C  
HETATM   55  H1  UNL     1       9.419  -5.159   0.131  1.00  0.00           H  
HETATM   56  H2  UNL     1      10.102  -4.199   1.572  1.00  0.00           H  
HETATM   57  H3  UNL     1      11.046  -4.317   0.050  1.00  0.00           H  
HETATM   58  H4  UNL     1       8.694  -3.104  -2.171  1.00  0.00           H  
HETATM   59  H5  UNL     1      10.415  -3.413  -1.946  1.00  0.00           H  
HETATM   60  H6  UNL     1       9.835  -1.756  -1.793  1.00  0.00           H  
HETATM   61  H7  UNL     1       8.581  -2.542   1.729  1.00  0.00           H  
HETATM   62  H8  UNL     1       8.467  -0.155   0.640  1.00  0.00           H  
HETATM   63  H9  UNL     1       8.222  -0.969  -0.891  1.00  0.00           H  
HETATM   64  H10 UNL     1       6.278  -1.192   1.515  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.329   0.093  -2.098  1.00  0.00           H  
HETATM   66  H12 UNL     1       6.864  -1.584  -2.116  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.214  -1.195  -2.634  1.00  0.00           H  
HETATM   68  H14 UNL     1       4.207  -1.577   1.111  1.00  0.00           H  
HETATM   69  H15 UNL     1       3.810  -3.212  -0.362  1.00  0.00           H  
HETATM   70  H16 UNL     1       3.651  -2.193  -1.796  1.00  0.00           H  
HETATM   71  H17 UNL     1       1.884  -2.610   0.600  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.255  -2.343  -0.985  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.526   0.420   1.973  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.181  -1.179   1.951  1.00  0.00           H  
HETATM   75  H21 UNL     1       0.483  -1.082   1.596  1.00  0.00           H  
HETATM   76  H22 UNL     1       3.438   0.550   1.003  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.009   0.578  -1.978  1.00  0.00           H  
HETATM   78  H24 UNL     1       4.599   1.966   0.378  1.00  0.00           H  
HETATM   79  H25 UNL     1       2.859   2.909  -0.611  1.00  0.00           H  
HETATM   80  H26 UNL     1       2.930   2.493  -2.311  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.790   1.859  -2.232  1.00  0.00           H  
HETATM   82  H28 UNL     1       1.646   4.356  -1.275  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.445   3.675  -2.390  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.037   4.796  -1.113  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.922   3.295   1.117  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.482   2.523   1.751  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.724   5.340   0.634  1.00  0.00           H  
HETATM   88  H34 UNL     1       0.547   4.710   2.245  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.628   4.329   2.137  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.568   6.389   1.508  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.348   5.318  -1.045  1.00  0.00           H  
HETATM   92  H38 UNL     1      -1.951   3.810  -2.071  1.00  0.00           H  
HETATM   93  H39 UNL     1      -3.500   4.033  -1.315  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.016   2.982   1.913  1.00  0.00           H  
HETATM   95  H41 UNL     1      -3.797   4.075   0.803  1.00  0.00           H  
HETATM   96  H42 UNL     1      -3.798   2.402   0.315  1.00  0.00           H  
HETATM   97  H43 UNL     1      -1.297   2.141  -1.420  1.00  0.00           H  
HETATM   98  H44 UNL     1      -0.712   0.955   1.351  1.00  0.00           H  
HETATM   99  H45 UNL     1      -1.955  -0.125   2.340  1.00  0.00           H  
HETATM  100  H46 UNL     1      -2.919   0.421   4.061  1.00  0.00           H  
HETATM  101  H47 UNL     1      -4.991   0.098   5.385  1.00  0.00           H  
HETATM  102  H48 UNL     1      -4.936   1.578   4.330  1.00  0.00           H  
HETATM  103  H49 UNL     1      -6.703  -0.475   4.309  1.00  0.00           H  
HETATM  104  H50 UNL     1      -4.704  -1.942   4.023  1.00  0.00           H  
HETATM  105  H51 UNL     1      -2.245  -2.561   4.577  1.00  0.00           H  
HETATM  106  H52 UNL     1      -2.101  -2.424   2.643  1.00  0.00           H  
HETATM  107  H53 UNL     1      -3.745  -3.764   1.355  1.00  0.00           H  
HETATM  108  H54 UNL     1      -2.628  -1.843   0.438  1.00  0.00           H  
HETATM  109  H55 UNL     1      -3.976  -1.868  -1.211  1.00  0.00           H  
HETATM  110  H56 UNL     1      -4.677  -0.547  -3.054  1.00  0.00           H  
HETATM  111  H57 UNL     1      -5.774   1.750  -2.659  1.00  0.00           H  
HETATM  112  H58 UNL     1      -6.278   0.861  -4.114  1.00  0.00           H  
HETATM  113  H59 UNL     1      -7.354   0.928  -2.692  1.00  0.00           H  
HETATM  114  H60 UNL     1      -7.371  -1.263  -3.380  1.00  0.00           H  
HETATM  115  H61 UNL     1      -6.272  -3.448  -3.495  1.00  0.00           H  
HETATM  116  H62 UNL     1      -7.599  -1.410  -1.010  1.00  0.00           H  
HETATM  117  H63 UNL     1      -8.789  -3.006  -1.974  1.00  0.00           H  
HETATM  118  H64 UNL     1      -5.420  -3.504  -1.090  1.00  0.00           H  
HETATM  119  H65 UNL     1      -6.680  -2.144   1.049  1.00  0.00           H  
HETATM  120  H66 UNL     1      -0.543  -0.998  -0.146  1.00  0.00           H  
HETATM  121  H67 UNL     1      -1.167  -0.010  -1.474  1.00  0.00           H  
HETATM  122  H68 UNL     1       0.626   0.329  -3.001  1.00  0.00           H  
HETATM  123  H69 UNL     1       2.066  -0.604  -2.624  1.00  0.00           H  
HETATM  124  H70 UNL     1       0.360  -1.282  -2.424  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4    4
CONECT    3   58   59   60
CONECT    4    5   61
CONECT    5    6   62   63
CONECT    6    7    7   64
CONECT    7    8    9
CONECT    8   65   66   67
CONECT    9   10   14   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   14   53
CONECT   13   73   74   75
CONECT   14   15   76
CONECT   15   16   17   77
CONECT   16   78
CONECT   17   18   79   80
CONECT   18   19   53   81
CONECT   19   20   21   28
CONECT   20   82   83   84
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   25   89
CONECT   24   90
CONECT   25   26   27   28
CONECT   26   91   92   93
CONECT   27   94   95   96
CONECT   28   29   97
CONECT   29   30   52   98
CONECT   30   31
CONECT   31   32   40   99
CONECT   32   33
CONECT   33   34   36  100
CONECT   34   35  101  102
CONECT   35  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39   40  106
CONECT   39  107
CONECT   40   41  108
CONECT   41   42
CONECT   42   43   50  109
CONECT   43   44
CONECT   44   45   46  110
CONECT   45  111  112  113
CONECT   46   47   48  114
CONECT   47  115
CONECT   48   49   50  116
CONECT   49  117
CONECT   50   51  118
CONECT   51  119
CONECT   52   53  120  121
CONECT   53   54
CONECT   54  122  123  124
END

HMDB0031831
     RDKit          3D
(20E)-Ginsenoside F4
124129  0  0  0  0  0  0  0  0999 V2000
   10.0206   -4.2951    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653   -3.0690   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.8180   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6744   -2.2994    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -1.0795    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -1.1047    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -1.0325   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -0.9186   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -1.1553    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -2.2357   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.9487   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.4788   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.5099    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.0231   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.9943   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.6827   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    2.0745   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    1.6814   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.7336   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    3.9861   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    3.1511    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    4.5163    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    4.4712    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    5.7536    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    3.4923    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.2362   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.1204    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    2.3691   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.0548    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.5457    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.0661    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.4474    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -0.0812    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.4732    4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527    0.0699    3.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.5509    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.8231    4.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.2710    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -3.5585    2.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -1.4689    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.2729    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.5207   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.3259   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408   -0.4284   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    0.8243   -3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -1.6021   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -2.5582   -3.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0338   -2.1971   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.2573   -1.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -2.5961   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -2.9649    0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.0163   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.2541   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -0.4430   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -5.1590    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -4.1993    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463   -4.3167    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940   -3.1043   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154   -3.4131   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348   -1.7563   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808   -2.5422    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667   -0.1554    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -0.9688   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -1.1917    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    0.0929   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643   -1.5840   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -1.1948   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -1.5767    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -3.2115   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -2.1934   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -2.6101    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -2.3428   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    0.4197    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -1.1791    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -1.0824    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    0.5496    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.5779   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    1.9664    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9298    2.4927   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6775   -0.5472   -3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    1.7495   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.8614   -4.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    0.9284   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -1.2631   -3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -3.4481   -3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5994   -1.4096   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7895   -3.0064   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203   -3.5041   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -2.1441    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.9982   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.0103   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.3293   -3.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.6038   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -1.2824   -2.4245 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

Not Available

Chemical Formula

C₄₂H₇₀O₁₂

Average Molecular Weight

766.998

Monoisotopic Molecular Weight

766.486727704

IUPAC Name

2-{[2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(\C)=C\CC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+

InChI Key

QOMBXPYXWGTFNR-CIAFOILYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031831)

Source

Exogenous

Food

Food (HMDB: HMDB0031831)

Tea

Exogenous (HMDB: HMDB0031831)

Endogenous

Plant

Plant (HMDB: HMDB0031831)

Animal

Animal (HMDB: HMDB0031831)

Endogenous (HMDB: HMDB0031831)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031831)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031831)

Lipid metabolism pathway (HMDB: HMDB0031831)

Cellular process

Cell signaling (HMDB: HMDB0031831)

Biochemical process

Lipid transport (HMDB: HMDB0031831)

Role

Biological role

Energy source (HMDB: HMDB0031831)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031831)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	177 - 181 °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	0.11 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.64	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	201.28 m³·mol⁻¹	ChemAxon
Polarizability	85.86 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]-	301.13	30932474
DeepCCS	[M+Na]+	275.732	30932474
AllCCS	[M+H]+	271.2	32859911
AllCCS	[M+H-H2O]+	270.9	32859911
AllCCS	[M+NH4]+	271.4	32859911
AllCCS	[M+Na]+	271.4	32859911
AllCCS	[M-H]-	236.1	32859911
AllCCS	[M+Na-2H]-	242.0	32859911
AllCCS	[M+HCOO]-	248.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.89 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8141 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.65 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	114.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3846.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	137.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	219.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	535.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	677.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	190.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1115.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	691.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1580.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	204.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	219.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(20E)-Ginsenoside F4	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(\C)=C\CC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	3674.5	Standard polar	33892256
(20E)-Ginsenoside F4	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(\C)=C\CC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	4825.7	Standard non polar	33892256
(20E)-Ginsenoside F4	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(\C)=C\CC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	5601.3	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 - (20E)-Ginsenoside F4 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (20E)-Ginsenoside F4 GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	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 - (20E)-Ginsenoside F4 10V, Positive-QTOF	splash10-0kfw-0100915700-4a929776c5596601f0a0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 20V, Positive-QTOF	splash10-0k96-0100904000-97f483c962f36920c7c2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 40V, Positive-QTOF	splash10-0bvl-1400902100-a6a0c76c1275eca6c948	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 10V, Negative-QTOF	splash10-0ldr-3400918800-7924225fa7d54f16da51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 20V, Negative-QTOF	splash10-0lya-2500904100-66f343ec7587e06eb675	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 40V, Negative-QTOF	splash10-0a4i-6300900000-e38922d5229460b46a35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 10V, Negative-QTOF	splash10-014i-0100004900-5bfe261509760cc4167a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 20V, Negative-QTOF	splash10-0ldj-5200009400-21445b5b8754c5437159	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 40V, Negative-QTOF	splash10-0a4i-9300045100-9d7748d0dffff42b86ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 10V, Positive-QTOF	splash10-015a-2100007900-52bfa8bb8eb2d8a45b73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 20V, Positive-QTOF	splash10-0zfu-9100128100-a5e68edd710d64026355	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20E)-Ginsenoside F4 40V, Positive-QTOF	splash10-000f-9100001000-5bb8c9be62529ccd01d9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB008509

KNApSAcK ID

Not Available

Chemspider ID

58801469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751194

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 (20E)-Ginsenoside F4 (HMDB0031831)

MOL for HMDB0031831 ((20E)-Ginsenoside F4)

3D MOL for HMDB0031831 ((20E)-Ginsenoside F4)

3D SDF for HMDB0031831 ((20E)-Ginsenoside F4)

3D-SDF for HMDB0031831 ((20E)-Ginsenoside F4)

PDB for HMDB0031831 ((20E)-Ginsenoside F4)

3D PDB for HMDB0031831 ((20E)-Ginsenoside F4)

SMILES for HMDB0031831 ((20E)-Ginsenoside F4)

INCHI for HMDB0031831 ((20E)-Ginsenoside F4)

Structure for HMDB0031831 ((20E)-Ginsenoside F4)

3D Structure for HMDB0031831 ((20E)-Ginsenoside F4)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra