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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:03:14 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039556

Secondary Accession Numbers

HMDB39556

Metabolite Identification

Common Name

Ginsenoside F3

Description

Ginsenoside F3 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ginsenoside F3.

Structure

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

  Mrv0541 02241208232D          

 54 59  0  0  0  0            999 V2000
    0.7287    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -3.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -5.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -4.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    3.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    4.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    1.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    4.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  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 33  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 54  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 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 45  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 47  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 51  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 53  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0039556
     RDKit          3D
Ginsenoside F3
124129  0  0  0  0  0  0  0  0999 V2000
   -0.8838    5.9518    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    6.1998    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    7.6211    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    5.2371   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    3.8261    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    3.2904   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    1.8965    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.8266    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.9915   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    1.0581   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.2448    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    0.1307    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.2802    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421   -1.3960    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -2.5258    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -3.4783    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -3.4072    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -3.4668    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944   -2.2396    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -3.9758    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -5.3559    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.1992   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -4.1536   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.6314   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303    1.4081    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    1.5566   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    1.5926   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.9814   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.7965   -2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.7257   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.5568   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -0.3344   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.2111   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    1.4981   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    0.3598   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -1.0550    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.9462    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.6783    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -1.5707   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -1.4309    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -0.2893    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.7351    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332   -2.8392    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088   -2.1765    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.0630    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879   -1.8204   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -2.9421   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348   -0.6260   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138   -1.5597   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -0.4101   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -0.7008   -2.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.3180   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.6139   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.3541   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    6.9178    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    5.4587    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    5.3847    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    7.8316    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    7.8060   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    8.3407    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    5.4898   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    3.3062   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    3.8861    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    3.5019   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.9445    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    2.8314    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.7123    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    1.0121    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.0003    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -0.6877    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.5834    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    0.5265    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -2.3970    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -2.4667    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565   -4.3054    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -4.1856    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3755   -2.1300   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464   -3.8366   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227   -5.8719   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564   -2.5397   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -4.8899    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -0.1764   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    2.1084    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    2.5632   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    2.3734   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -0.0193   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    2.7528   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -0.1206    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.4496   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.0985   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.1149   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -1.3882   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    2.1622   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.1269   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    1.2288   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    0.9519    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.7145   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -1.7766    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.7589    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.2783    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -2.6135   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134    0.3347    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -0.6375    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    0.4399    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -3.5578    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -2.8352    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062   -3.9321    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -2.3810    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742   -2.8993    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241208232D          

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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039556

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3

> <INCHI_KEY>
HJRVLGWTJSLQIG-UHFFFAOYSA-N

> <FORMULA>
C41H70O13

> <MOLECULAR_WEIGHT>
770.9867

> <EXACT_MASS>
770.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
85.13380239830241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.3118366586666654

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45889163715529

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92668420275151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845433946964376

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
197.69250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039556
     RDKit          3D
Ginsenoside F3
124129  0  0  0  0  0  0  0  0999 V2000
   -0.8838    5.9518    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    6.1998    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    7.6211    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    5.2371   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    3.8261    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    3.2904   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    1.8965    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.8266    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.9915   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    1.0581   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.2448    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    0.1307    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.2802    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421   -1.3960    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -2.5258    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -3.4783    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -3.4072    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -3.4668    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944   -2.2396    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -3.9758    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -5.3559    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.1992   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -4.1536   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.6314   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303    1.4081    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    1.5566   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    1.5926   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.9814   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.7965   -2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.7257   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.5568   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -0.3344   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.2111   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    1.4981   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    0.3598   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -1.0550    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.9462    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.6783    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -1.5707   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -1.4309    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -0.2893    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.7351    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332   -2.8392    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088   -2.1765    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.0630    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879   -1.8204   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -2.9421   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348   -0.6260   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2951   -2.8281   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6867   -0.7213   -3.5535 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       1.360   2.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.962   0.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.051  -0.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.653  -1.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.164  -1.446   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.290  -5.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.176  -5.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.082  -4.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.178  -3.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.287  -3.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.625  -3.014   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.954  -3.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.954  -5.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.622  -6.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.290  -6.867   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.622  -1.477   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.957  -9.947   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.954  -8.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.622  -7.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.289  -7.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.289  -6.097   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.289  -4.557   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.217   2.909   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.272   3.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.670   4.796   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.624  -5.327   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.958  -6.097   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.958  -7.637   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.293  -8.405   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.614  -9.586   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.624  -8.407   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.633  -9.586   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.139  -2.245   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.227  -1.154   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.829   0.332   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.918   1.421   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.520   2.909   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.608   4.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.210   5.484   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.299   6.575   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.901   8.063   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.415   8.461   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.014   9.947   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.114  -3.040   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.713  -1.554   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.804  -0.463   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.404   1.021   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.495   2.114   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.835   7.768   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.324   7.370   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.724   5.882   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.633   4.796   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.293  -0.864   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.480  -6.659   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   33                                             
CONECT    5    4                                                            
CONECT    6    7   10   14   54                                             
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   21                                                  
CONECT   14    6   13   15   19                                             
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   18                                                            
CONECT   18   17   19   20                                                  
CONECT   19   14   18                                                       
CONECT   20   18   21   31                                                  
CONECT   21   13   20   22   26                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   23   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   20   28   30   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   34   44   46                                                  
CONECT   46   45   47   53                                                  
CONECT   47   36   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   42   49   51                                                  
CONECT   51   39   50   52                                                  
CONECT   52   51                                                            
CONECT   53   46                                                            
CONECT   54    6                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0039556
HETATM    1  C1  UNL     1      -0.884   5.952   2.277  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.832   6.200   0.832  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.912   7.621   0.346  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.717   5.237  -0.079  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.638   3.826   0.405  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.648   3.290  -0.071  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.063   1.896   0.217  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.057   1.827   1.762  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.409   1.991  -0.180  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.298   1.058  -0.164  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.380   1.245   0.759  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.198   0.131   0.535  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.983  -0.280   1.725  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.742  -1.396   1.414  1.00  0.00           O  
HETATM   15  C12 UNL     1       6.063  -2.526   1.077  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.362  -3.478   2.092  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.710  -3.407   2.425  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.574  -3.467   1.211  1.00  0.00           C  
HETATM   19  O5  UNL     1       9.194  -2.240   0.931  1.00  0.00           O  
HETATM   20  C15 UNL     1       7.804  -3.976   0.025  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.555  -5.356   0.134  1.00  0.00           O  
HETATM   22  C16 UNL     1       6.526  -3.199  -0.201  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.529  -4.154  -0.508  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.219   0.631  -0.504  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.130   1.408   0.250  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.441   1.557  -1.407  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.942   1.593  -2.696  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.016   0.981  -1.494  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.402   1.797  -2.476  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.469   0.726  -0.389  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.552   0.557  -1.863  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.623  -0.334  -2.278  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.721   0.211  -1.377  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.051   1.498  -2.111  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.963   0.360  -0.112  1.00  0.00           C  
HETATM   36  C26 UNL     1      -0.884  -1.055   0.483  1.00  0.00           C  
HETATM   37  O11 UNL     1      -0.135  -0.946   1.651  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.173  -1.678   0.798  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.204  -1.571  -0.286  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.543  -1.431   0.460  1.00  0.00           C  
HETATM   41  C30 UNL     1      -4.623  -0.289   1.380  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.643  -2.735   1.277  1.00  0.00           C  
HETATM   43  C32 UNL     1      -5.933  -2.839   1.992  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.109  -2.177   1.370  1.00  0.00           C  
HETATM   45  O12 UNL     1      -7.536  -1.063   2.138  1.00  0.00           O  
HETATM   46  C34 UNL     1      -6.988  -1.820  -0.061  1.00  0.00           C  
HETATM   47  C35 UNL     1      -7.659  -2.942  -0.882  1.00  0.00           C  
HETATM   48  C36 UNL     1      -7.935  -0.626  -0.278  1.00  0.00           C  
HETATM   49  C37 UNL     1      -5.614  -1.560  -0.576  1.00  0.00           C  
HETATM   50  C38 UNL     1      -5.492  -0.410  -1.509  1.00  0.00           C  
HETATM   51  O13 UNL     1      -5.930  -0.701  -2.819  1.00  0.00           O  
HETATM   52  C39 UNL     1      -4.172   0.318  -1.491  1.00  0.00           C  
HETATM   53  C40 UNL     1      -2.959  -0.614  -1.361  1.00  0.00           C  
HETATM   54  C41 UNL     1      -2.947  -1.354  -2.718  1.00  0.00           C  
HETATM   55  H1  UNL     1      -0.841   6.918   2.814  1.00  0.00           H  
HETATM   56  H2  UNL     1      -1.825   5.459   2.605  1.00  0.00           H  
HETATM   57  H3  UNL     1       0.018   5.385   2.654  1.00  0.00           H  
HETATM   58  H4  UNL     1      -1.956   7.832   0.044  1.00  0.00           H  
HETATM   59  H5  UNL     1      -0.207   7.806  -0.481  1.00  0.00           H  
HETATM   60  H6  UNL     1      -0.678   8.341   1.173  1.00  0.00           H  
HETATM   61  H7  UNL     1      -0.684   5.490  -1.135  1.00  0.00           H  
HETATM   62  H8  UNL     1      -1.478   3.306  -0.076  1.00  0.00           H  
HETATM   63  H9  UNL     1      -0.745   3.886   1.505  1.00  0.00           H  
HETATM   64  H10 UNL     1       0.755   3.502  -1.153  1.00  0.00           H  
HETATM   65  H11 UNL     1       1.439   3.944   0.414  1.00  0.00           H  
HETATM   66  H12 UNL     1       1.384   2.831   2.167  1.00  0.00           H  
HETATM   67  H13 UNL     1       0.034   1.712   2.161  1.00  0.00           H  
HETATM   68  H14 UNL     1       1.661   1.012   2.150  1.00  0.00           H  
HETATM   69  H15 UNL     1       3.016  -0.000   0.105  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.593  -0.688   0.169  1.00  0.00           H  
HETATM   71  H17 UNL     1       5.287  -0.583   2.557  1.00  0.00           H  
HETATM   72  H18 UNL     1       6.677   0.526   2.085  1.00  0.00           H  
HETATM   73  H19 UNL     1       4.977  -2.397   1.114  1.00  0.00           H  
HETATM   74  H20 UNL     1       7.953  -2.467   2.966  1.00  0.00           H  
HETATM   75  H21 UNL     1       7.956  -4.305   3.052  1.00  0.00           H  
HETATM   76  H22 UNL     1       9.429  -4.186   1.353  1.00  0.00           H  
HETATM   77  H23 UNL     1       9.376  -2.130  -0.036  1.00  0.00           H  
HETATM   78  H24 UNL     1       8.446  -3.837  -0.866  1.00  0.00           H  
HETATM   79  H25 UNL     1       8.123  -5.872  -0.508  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.656  -2.540  -1.049  1.00  0.00           H  
HETATM   81  H27 UNL     1       5.671  -4.890   0.147  1.00  0.00           H  
HETATM   82  H28 UNL     1       6.733  -0.176  -1.011  1.00  0.00           H  
HETATM   83  H29 UNL     1       6.592   2.108   0.724  1.00  0.00           H  
HETATM   84  H30 UNL     1       5.375   2.563  -0.943  1.00  0.00           H  
HETATM   85  H31 UNL     1       6.544   2.373  -2.746  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.047  -0.019  -1.920  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.462   2.753  -2.204  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.121  -0.121   0.020  1.00  0.00           H  
HETATM   89  H35 UNL     1       0.679   1.450  -2.465  1.00  0.00           H  
HETATM   90  H36 UNL     1       1.430  -0.098  -2.182  1.00  0.00           H  
HETATM   91  H37 UNL     1      -0.764  -0.115  -3.347  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.417  -1.388  -2.172  1.00  0.00           H  
HETATM   93  H39 UNL     1      -1.142   2.162  -2.236  1.00  0.00           H  
HETATM   94  H40 UNL     1      -2.799   2.127  -1.659  1.00  0.00           H  
HETATM   95  H41 UNL     1      -2.264   1.229  -3.180  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.442   0.952   0.664  1.00  0.00           H  
HETATM   97  H43 UNL     1      -0.270  -1.714  -0.179  1.00  0.00           H  
HETATM   98  H44 UNL     1      -0.108  -1.777   2.179  1.00  0.00           H  
HETATM   99  H45 UNL     1      -1.945  -2.759   1.045  1.00  0.00           H  
HETATM  100  H46 UNL     1      -2.524  -1.278   1.789  1.00  0.00           H  
HETATM  101  H47 UNL     1      -3.296  -2.613  -0.723  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.713   0.335   1.499  1.00  0.00           H  
HETATM  103  H49 UNL     1      -4.834  -0.637   2.438  1.00  0.00           H  
HETATM  104  H50 UNL     1      -5.453   0.440   1.189  1.00  0.00           H  
HETATM  105  H51 UNL     1      -4.515  -3.558   0.526  1.00  0.00           H  
HETATM  106  H52 UNL     1      -3.822  -2.835   1.994  1.00  0.00           H  
HETATM  107  H53 UNL     1      -6.106  -3.932   2.221  1.00  0.00           H  
HETATM  108  H54 UNL     1      -5.782  -2.381   3.014  1.00  0.00           H  
HETATM  109  H55 UNL     1      -7.974  -2.899   1.498  1.00  0.00           H  
HETATM  110  H56 UNL     1      -8.519  -0.977   2.127  1.00  0.00           H  
HETATM  111  H57 UNL     1      -7.318  -3.917  -0.452  1.00  0.00           H  
HETATM  112  H58 UNL     1      -8.754  -2.877  -0.830  1.00  0.00           H  
HETATM  113  H59 UNL     1      -7.295  -2.828  -1.924  1.00  0.00           H  
HETATM  114  H60 UNL     1      -8.116  -0.438  -1.346  1.00  0.00           H  
HETATM  115  H61 UNL     1      -7.674   0.241   0.324  1.00  0.00           H  
HETATM  116  H62 UNL     1      -8.925  -0.995   0.125  1.00  0.00           H  
HETATM  117  H63 UNL     1      -5.321  -2.491  -1.154  1.00  0.00           H  
HETATM  118  H64 UNL     1      -6.250   0.357  -1.156  1.00  0.00           H  
HETATM  119  H65 UNL     1      -5.984   0.180  -3.279  1.00  0.00           H  
HETATM  120  H66 UNL     1      -4.157   0.871  -2.455  1.00  0.00           H  
HETATM  121  H67 UNL     1      -4.178   1.105  -0.706  1.00  0.00           H  
HETATM  122  H68 UNL     1      -2.219  -2.212  -2.610  1.00  0.00           H  
HETATM  123  H69 UNL     1      -2.687  -0.721  -3.554  1.00  0.00           H  
HETATM  124  H70 UNL     1      -3.903  -1.831  -2.949  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   64   65
CONECT    7    8    9   30
CONECT    8   66   67   68
CONECT    9   10
CONECT   10   11   28   69
CONECT   11   12
CONECT   12   13   24   70
CONECT   13   14   71   72
CONECT   14   15
CONECT   15   16   22   73
CONECT   16   17
CONECT   17   18   74   75
CONECT   18   19   20   76
CONECT   19   77
CONECT   20   21   22   78
CONECT   21   79
CONECT   22   23   80
CONECT   23   81
CONECT   24   25   26   82
CONECT   25   83
CONECT   26   27   28   84
CONECT   27   85
CONECT   28   29   86
CONECT   29   87
CONECT   30   31   35   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   35   53
CONECT   34   93   94   95
CONECT   35   36   96
CONECT   36   37   38   97
CONECT   37   98
CONECT   38   39   99  100
CONECT   39   40   53  101
CONECT   40   41   42   49
CONECT   41  102  103  104
CONECT   42   43  105  106
CONECT   43   44  107  108
CONECT   44   45   46  109
CONECT   45  110
CONECT   46   47   48   49
CONECT   47  111  112  113
CONECT   48  114  115  116
CONECT   49   50  117
CONECT   50   51   52  118
CONECT   51  119
CONECT   52   53  120  121
CONECT   53   54
CONECT   54  122  123  124
END

HMDB0039556
     RDKit          3D
Ginsenoside F3
124129  0  0  0  0  0  0  0  0999 V2000
   -0.8838    5.9518    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    6.1998    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    7.6211    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    5.2371   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    3.8261    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    3.2904   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    1.8965    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.8266    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.9915   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    1.0581   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.2448    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    0.1307    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.2802    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421   -1.3960    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -2.5258    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -3.4783    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -3.4072    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -3.4668    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944   -2.2396    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -3.9758    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -5.3559    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.1992   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -4.1536   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.6314   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303    1.4081    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    1.5566   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    1.5926   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.9814   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.7965   -2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.7257   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.5568   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -0.3344   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.2111   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    1.4981   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    0.3598   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -1.0550    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.9462    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.6783    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -1.5707   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -1.4309    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -0.2893    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.7351    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332   -2.8392    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088   -2.1765    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.0630    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879   -1.8204   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -2.9421   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348   -0.6260   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138   -1.5597   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -0.4101   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -0.7008   -2.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.3180   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.6139   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.3541   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    6.9178    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    5.4587    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    5.3847    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    7.8316    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    7.8060   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    8.3407    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    5.4898   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    3.3062   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    3.8861    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    3.5019   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.9445    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    2.8314    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.7123    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    1.0121    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.0003    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -0.6877    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.5834    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    0.5265    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -2.3970    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -2.4667    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565   -4.3054    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -4.1856    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2951   -2.8281   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9253   -0.9950    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -2.4914   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    0.3575   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    0.1800   -3.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    0.8715   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    1.1055   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -2.2117   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -0.7213   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -1.8305   -2.9488 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

C₄₁H₇₀O₁₃

Average Molecular Weight

770.9867

Monoisotopic Molecular Weight

770.481642326

IUPAC Name

2-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

62025-50-7

SMILES

CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3

InChI Key

HJRVLGWTJSLQIG-UHFFFAOYSA-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
6-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Acetal
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039556)

Source

Endogenous

Endogenous (HMDB: HMDB0039556)

Plant

Plant (HMDB: HMDB0039556)

Animal

Animal (HMDB: HMDB0039556)

Exogenous

Food

Food (HMDB: HMDB0039556)

Tea

Exogenous (HMDB: HMDB0039556)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039556)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039556)

Lipid metabolism pathway (HMDB: HMDB0039556)

Cellular process

Cell signaling (HMDB: HMDB0039556)

Biochemical process

Lipid transport (HMDB: HMDB0039556)

Role

Biological role

Energy source (HMDB: HMDB0039556)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039556)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.17 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	197.69 m³·mol⁻¹	ChemAxon
Polarizability	85.13 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
DarkChem	[M+H]+	268.553	31661259
DarkChem	[M-H]-	254.245	31661259
DeepCCS	[M-2H]-	296.286	30932474
DeepCCS	[M+Na]+	270.475	30932474
AllCCS	[M+H]+	268.3	32859911
AllCCS	[M+H-H2O]+	268.1	32859911
AllCCS	[M+NH4]+	268.5	32859911
AllCCS	[M+Na]+	268.6	32859911
AllCCS	[M-H]-	239.4	32859911
AllCCS	[M+Na-2H]-	245.4	32859911
AllCCS	[M+HCOO]-	251.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside F3	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C	3557.8	Standard polar	33892256
Ginsenoside F3	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C	4829.8	Standard non polar	33892256
Ginsenoside F3	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C	5736.5	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 F3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F3 GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	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 F3 6V, Positive-QTOF	splash10-0002-0901010000-3d6f15bd742bf30aa8b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F3 6V, Positive-QTOF	splash10-01s9-5900400000-304548a52501fa0c0d32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F3 6V, Positive-QTOF	splash10-01ot-0492210100-5af8631e3e3a026db061	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F3 6V, Positive-QTOF	splash10-000t-0900000000-2913bce17ed223862cff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F3 6V, Positive-QTOF	splash10-0089-9800000000-be5877307e7baf43b4da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F3 6V, Positive-QTOF	splash10-0159-0640000900-ae2c1e6b34fe8fa9cb6c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F3 6V, Positive-QTOF	splash10-01ot-0492210100-60baf50e282f0f972e15	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F3 6V, Positive-QTOF	splash10-014i-0000000900-2684ac56d047ab645516	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 10V, Positive-QTOF	splash10-0zg0-0000701900-3d1eec9d2e3569e6b88a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 20V, Positive-QTOF	splash10-0a4i-0100902100-d1698690bebcd52048e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 40V, Positive-QTOF	splash10-0a6r-2300900100-bd3cbf562aa4e050f020	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 10V, Negative-QTOF	splash10-0le9-1310702900-82c3f693032d25f20f16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 20V, Negative-QTOF	splash10-0a7i-1500900200-2aed1ee275062ddb0a15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 40V, Negative-QTOF	splash10-0a6u-4201900000-5feaeb85704e6f0c8ba8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 10V, Positive-QTOF	splash10-0a4l-0002901200-4d3ef8a63c6b872182b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 20V, Positive-QTOF	splash10-05fu-2620619500-8f26ec2ce4ee550ca6fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 40V, Positive-QTOF	splash10-0292-4902101000-f91bb1fafc4f85c1a96f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 10V, Negative-QTOF	splash10-014i-0000000900-44af6671f7a814da8c3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 20V, Negative-QTOF	splash10-014j-2100009200-daf426ab15b5a732ea8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F3 40V, Negative-QTOF	splash10-0a4l-9410313000-18a74e540eaed7b34bee	2021-09-24	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

FDB019177

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752676

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878381

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 F3 (HMDB0039556)

MOL for HMDB0039556 (Ginsenoside F3)

3D MOL for HMDB0039556 (Ginsenoside F3)

3D SDF for HMDB0039556 (Ginsenoside F3)

3D-SDF for HMDB0039556 (Ginsenoside F3)

PDB for HMDB0039556 (Ginsenoside F3)

3D PDB for HMDB0039556 (Ginsenoside F3)

SMILES for HMDB0039556 (Ginsenoside F3)

INCHI for HMDB0039556 (Ginsenoside F3)

Structure for HMDB0039556 (Ginsenoside F3)

3D Structure for HMDB0039556 (Ginsenoside F3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra