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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:02:02 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039545

Secondary Accession Numbers

HMDB39545

Metabolite Identification

Common Name

Ginsenoside F2

Description

Ginsenoside F2 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside F2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061311132D          

 55 60  0  0  0  0            999 V2000
    2.4836    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    2.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   -1.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -0.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -4.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -1.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -3.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -3.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -3.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    1.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    3.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    0.1443    0.0000 O   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 10  1  0  0  0  0
  4 44  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  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
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  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 42  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 51  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0039545
     RDKit          3D
Ginsenoside F2
127132  0  0  0  0  0  0  0  0999 V2000
   -6.8970    2.0266   -3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9730    2.4951   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2736    2.8149   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.6004   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    2.3033   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.3878   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -0.0263   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -0.7257   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -0.1584    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -1.3827    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509   -1.5237   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -0.7328    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330   -0.7715   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -0.3259   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -1.3327    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5663   -1.9656    1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597   -2.3110    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -3.4875    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -1.5884    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -0.3396    2.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.7616    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.0523    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0206    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.1826    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -2.4101    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.7014   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.4698   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -0.7475   -2.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.7042   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -0.8342   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.5355   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.1684   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -1.6311   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -0.9708   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -0.0228   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    0.7386   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.5373   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    1.6269    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    1.1461    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730    2.2522    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166    3.0912    2.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793    0.1619    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729    0.5995    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509    0.1368   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6600   -0.9476   -1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215    0.0142   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    0.7283   -2.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.9009    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    2.2964   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    1.1187    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.3883    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.2416    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.6448    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -1.2987    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.7994    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    1.9650   -3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    1.0004   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    2.7405   -3.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1294    2.3416   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3864    3.9400   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942    2.6338    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921    2.9472    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    1.9495   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    3.3040   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.9587   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    1.3331   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134   -0.8738   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.0298   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -1.7207   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -2.2565   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6205    0.3307    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8998   -0.0676   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5130   -1.8132   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -1.1271   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3516   -0.4836    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2552   -1.6390    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -2.4483    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6324   -4.2062    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -2.2010    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740    0.3793    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.7607    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -0.5704    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    0.9639    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.9535    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.1552    2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -2.2478    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -2.8773    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -3.1278    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.3793   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -2.4672   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.0955   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -1.5122   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -2.7894   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.1933   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -0.6108   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.9102   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.6805   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -2.4305   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -2.0210    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -0.5747   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.8255   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -0.6897    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -0.2583    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    0.5922    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227    1.7988    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    2.8084    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    2.9255    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9874   -0.8625    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311132D          

 55 60  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 38 39  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039545

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3

> <INCHI_KEY>
SWIROVJVGRGSPO-UHFFFAOYSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.0133

> <EXACT_MASS>
784.49729239

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
88.00773102385553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9902665136666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430463049230038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909325785602052

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
202.06250000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039545
     RDKit          3D
Ginsenoside F2
127132  0  0  0  0  0  0  0  0999 V2000
   -6.8970    2.0266   -3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9730    2.4951   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2736    2.8149   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.6004   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    2.3033   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.3878   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -0.0263   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -0.7257   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -0.1584    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -1.3827    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509   -1.5237   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -0.7328    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330   -0.7715   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -0.3259   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -1.3327    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5663   -1.9656    1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597   -2.3110    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -3.4875    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -1.5884    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -0.3396    2.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.7616    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.0523    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0206    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.1826    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -2.4101    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.7014   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.4698   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -0.7475   -2.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.7042   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -0.8342   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.5355   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.1684   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -1.6311   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -0.9708   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -0.0228   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    0.7386   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.5373   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    1.6269    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    1.1461    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730    2.2522    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166    3.0912    2.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793    0.1619    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729    0.5995    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509    0.1368   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9182   -2.7994    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8828   -2.0210    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -0.5747   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6227    1.7988    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    2.8084    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9748    0.0525    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    1.0542   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209   -0.6843   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0831    1.6236   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    2.6954   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    2.2758   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    3.0444    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    1.9599    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3123   -1.3403    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1077   -3.4260    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.636   3.531   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.481   2.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.785   1.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.245   0.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.704   0.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.420  -4.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.267  -2.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.727  -3.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.645  -2.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.753  -0.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.284  -1.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.933  -0.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.600  -1.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.600  -2.948   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.933  -3.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.943  -2.182   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.933   0.902   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.933  -5.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.600  -6.028   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.734  -5.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.734  -3.718   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.734  -2.178   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.487   6.059   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.332   5.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.872   5.532   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.069  -2.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.401  -3.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.401  -5.258   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.736  -6.028   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.071  -5.258   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.071  -3.721   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.403  -2.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.403  -1.410   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.737  -0.638   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.403  -7.571   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.403  -6.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.737  -5.261   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.737  -3.721   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.069  -2.950   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.069  -6.031   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.057  -7.209   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.069  -6.028   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.078  -7.209   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.736   1.972   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.246   2.276   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.737   3.735   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.247   4.039   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.738   5.499   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.720   6.654   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.158  -0.339   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.264   1.121   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.773   1.425   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.265   2.884   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.775   3.188   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.792   0.269   0.000  0.00  0.00           O+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   44                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   14   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   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   30   35   37                                                  
CONECT   37   36   38   40                                                  
CONECT   38   32   37   39                                                  
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   42                                                            
CONECT   42   20   28   41   43                                             
CONECT   43   42                                                            
CONECT   44    4   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   45   50   52                                                  
CONECT   52   51   53   55                                                  
CONECT   53   47   52   54                                                  
CONECT   54   53                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0039545
HETATM    1  C1  UNL     1      -6.897   2.027  -3.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.973   2.495  -1.644  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.274   2.815  -1.049  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.832   2.600  -1.006  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.527   2.303  -1.560  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.608   1.388  -0.870  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.969  -0.026  -0.611  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.215  -0.726  -1.966  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.186  -0.158   0.042  1.00  0.00           O  
HETATM   10  C9  UNL     1      -5.686  -1.383   0.277  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.951  -1.524  -0.334  1.00  0.00           O  
HETATM   12  C10 UNL     1      -7.907  -0.733   0.214  1.00  0.00           C  
HETATM   13  C11 UNL     1      -9.133  -0.772  -0.710  1.00  0.00           C  
HETATM   14  O3  UNL     1      -8.752  -0.326  -1.963  1.00  0.00           O  
HETATM   15  C12 UNL     1      -8.332  -1.333   1.564  1.00  0.00           C  
HETATM   16  O4  UNL     1      -9.566  -1.966   1.434  1.00  0.00           O  
HETATM   17  C13 UNL     1      -7.260  -2.311   1.984  1.00  0.00           C  
HETATM   18  O5  UNL     1      -7.330  -3.487   1.258  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.919  -1.588   1.756  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.114  -0.340   2.400  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.962  -0.762   0.225  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.857  -0.052   1.560  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.350  -0.021   1.908  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.880  -1.183   1.074  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.530  -2.410   1.619  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.543  -0.701  -0.237  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.095  -1.470  -1.392  1.00  0.00           C  
HETATM   28  O7  UNL     1      -1.307  -0.747  -2.569  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.425  -1.704  -1.384  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.093  -0.834  -0.349  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.513  -0.535  -0.570  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.536   0.168  -1.942  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.500  -1.631  -0.671  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.789  -0.971  -1.215  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.358  -0.023  -0.192  1.00  0.00           C  
HETATM   36  O8  UNL     1       6.312   0.739  -0.821  1.00  0.00           O  
HETATM   37  C29 UNL     1       7.612   0.537  -0.400  1.00  0.00           C  
HETATM   38  O9  UNL     1       8.196   1.627   0.212  1.00  0.00           O  
HETATM   39  C30 UNL     1       9.120   1.146   1.139  1.00  0.00           C  
HETATM   40  C31 UNL     1       9.873   2.252   1.837  1.00  0.00           C  
HETATM   41  O10 UNL     1       9.017   3.091   2.533  1.00  0.00           O  
HETATM   42  C32 UNL     1      10.079   0.162   0.516  1.00  0.00           C  
HETATM   43  O11 UNL     1      11.373   0.600   0.792  1.00  0.00           O  
HETATM   44  C33 UNL     1       9.951   0.137  -0.991  1.00  0.00           C  
HETATM   45  O12 UNL     1      10.660  -0.948  -1.497  1.00  0.00           O  
HETATM   46  C34 UNL     1       8.522   0.014  -1.454  1.00  0.00           C  
HETATM   47  O13 UNL     1       8.431   0.728  -2.656  1.00  0.00           O  
HETATM   48  C35 UNL     1       4.351   0.901   0.426  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.414   2.296  -0.205  1.00  0.00           C  
HETATM   50  C37 UNL     1       4.849   1.119   1.869  1.00  0.00           C  
HETATM   51  C38 UNL     1       2.958   0.388   0.523  1.00  0.00           C  
HETATM   52  C39 UNL     1       2.724  -0.242   1.856  1.00  0.00           C  
HETATM   53  C40 UNL     1       1.308  -0.645   2.127  1.00  0.00           C  
HETATM   54  C41 UNL     1       0.617  -1.299   0.969  1.00  0.00           C  
HETATM   55  C42 UNL     1       0.918  -2.799   1.067  1.00  0.00           C  
HETATM   56  H1  UNL     1      -7.923   1.965  -3.494  1.00  0.00           H  
HETATM   57  H2  UNL     1      -6.493   1.000  -3.040  1.00  0.00           H  
HETATM   58  H3  UNL     1      -6.300   2.740  -3.651  1.00  0.00           H  
HETATM   59  H4  UNL     1      -9.129   2.342  -1.525  1.00  0.00           H  
HETATM   60  H5  UNL     1      -8.386   3.940  -1.119  1.00  0.00           H  
HETATM   61  H6  UNL     1      -8.194   2.634   0.051  1.00  0.00           H  
HETATM   62  H7  UNL     1      -5.892   2.947   0.044  1.00  0.00           H  
HETATM   63  H8  UNL     1      -4.723   1.949  -2.627  1.00  0.00           H  
HETATM   64  H9  UNL     1      -4.030   3.304  -1.767  1.00  0.00           H  
HETATM   65  H10 UNL     1      -3.176   1.959  -0.022  1.00  0.00           H  
HETATM   66  H11 UNL     1      -2.683   1.333  -1.558  1.00  0.00           H  
HETATM   67  H12 UNL     1      -5.313  -0.874  -2.151  1.00  0.00           H  
HETATM   68  H13 UNL     1      -3.918  -0.030  -2.775  1.00  0.00           H  
HETATM   69  H14 UNL     1      -3.783  -1.721  -2.000  1.00  0.00           H  
HETATM   70  H15 UNL     1      -5.057  -2.257  -0.052  1.00  0.00           H  
HETATM   71  H16 UNL     1      -7.620   0.331   0.311  1.00  0.00           H  
HETATM   72  H17 UNL     1      -9.900  -0.068  -0.319  1.00  0.00           H  
HETATM   73  H18 UNL     1      -9.513  -1.813  -0.806  1.00  0.00           H  
HETATM   74  H19 UNL     1      -8.553  -1.127  -2.529  1.00  0.00           H  
HETATM   75  H20 UNL     1      -8.352  -0.484   2.276  1.00  0.00           H  
HETATM   76  H21 UNL     1     -10.255  -1.639   2.032  1.00  0.00           H  
HETATM   77  H22 UNL     1      -7.345  -2.448   3.076  1.00  0.00           H  
HETATM   78  H23 UNL     1      -7.632  -4.206   1.865  1.00  0.00           H  
HETATM   79  H24 UNL     1      -5.151  -2.201   2.250  1.00  0.00           H  
HETATM   80  H25 UNL     1      -5.774   0.379   1.834  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.324  -1.761   0.433  1.00  0.00           H  
HETATM   82  H27 UNL     1      -3.402  -0.570   2.385  1.00  0.00           H  
HETATM   83  H28 UNL     1      -3.291   0.964   1.575  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.992   0.954   1.533  1.00  0.00           H  
HETATM   85  H30 UNL     1      -1.292  -0.155   2.983  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.419  -2.248   2.257  1.00  0.00           H  
HETATM   87  H32 UNL     1      -0.797  -2.877   2.343  1.00  0.00           H  
HETATM   88  H33 UNL     1      -1.875  -3.128   0.846  1.00  0.00           H  
HETATM   89  H34 UNL     1      -1.354   0.379  -0.388  1.00  0.00           H  
HETATM   90  H35 UNL     1      -1.585  -2.467  -1.432  1.00  0.00           H  
HETATM   91  H36 UNL     1      -0.817   0.095  -2.510  1.00  0.00           H  
HETATM   92  H37 UNL     1       0.885  -1.512  -2.376  1.00  0.00           H  
HETATM   93  H38 UNL     1       0.624  -2.789  -1.206  1.00  0.00           H  
HETATM   94  H39 UNL     1       0.628   0.193  -0.494  1.00  0.00           H  
HETATM   95  H40 UNL     1       2.706  -0.611  -2.713  1.00  0.00           H  
HETATM   96  H41 UNL     1       3.311   0.910  -2.032  1.00  0.00           H  
HETATM   97  H42 UNL     1       1.572   0.680  -2.154  1.00  0.00           H  
HETATM   98  H43 UNL     1       3.279  -2.430  -1.404  1.00  0.00           H  
HETATM   99  H44 UNL     1       3.883  -2.021   0.313  1.00  0.00           H  
HETATM  100  H45 UNL     1       4.673  -0.575  -2.217  1.00  0.00           H  
HETATM  101  H46 UNL     1       5.508  -1.825  -1.301  1.00  0.00           H  
HETATM  102  H47 UNL     1       5.816  -0.690   0.599  1.00  0.00           H  
HETATM  103  H48 UNL     1       7.541  -0.258   0.402  1.00  0.00           H  
HETATM  104  H49 UNL     1       8.545   0.592   1.911  1.00  0.00           H  
HETATM  105  H50 UNL     1      10.623   1.799   2.529  1.00  0.00           H  
HETATM  106  H51 UNL     1      10.484   2.808   1.076  1.00  0.00           H  
HETATM  107  H52 UNL     1       8.099   2.926   2.153  1.00  0.00           H  
HETATM  108  H53 UNL     1       9.987  -0.862   0.927  1.00  0.00           H  
HETATM  109  H54 UNL     1      11.975   0.052   0.200  1.00  0.00           H  
HETATM  110  H55 UNL     1      10.442   1.054  -1.393  1.00  0.00           H  
HETATM  111  H56 UNL     1      11.421  -0.684  -2.064  1.00  0.00           H  
HETATM  112  H57 UNL     1       8.268  -1.043  -1.728  1.00  0.00           H  
HETATM  113  H58 UNL     1       8.083   1.624  -2.413  1.00  0.00           H  
HETATM  114  H59 UNL     1       3.411   2.695  -0.420  1.00  0.00           H  
HETATM  115  H60 UNL     1       5.062   2.276  -1.131  1.00  0.00           H  
HETATM  116  H61 UNL     1       4.909   3.044   0.449  1.00  0.00           H  
HETATM  117  H62 UNL     1       4.356   1.960   2.356  1.00  0.00           H  
HETATM  118  H63 UNL     1       4.949   0.191   2.418  1.00  0.00           H  
HETATM  119  H64 UNL     1       5.910   1.486   1.712  1.00  0.00           H  
HETATM  120  H65 UNL     1       2.276   1.279   0.475  1.00  0.00           H  
HETATM  121  H66 UNL     1       3.399  -1.095   2.079  1.00  0.00           H  
HETATM  122  H67 UNL     1       2.964   0.523   2.636  1.00  0.00           H  
HETATM  123  H68 UNL     1       0.696   0.227   2.443  1.00  0.00           H  
HETATM  124  H69 UNL     1       1.312  -1.340   2.991  1.00  0.00           H  
HETATM  125  H70 UNL     1       1.210  -3.075   2.105  1.00  0.00           H  
HETATM  126  H71 UNL     1       1.789  -3.084   0.443  1.00  0.00           H  
HETATM  127  H72 UNL     1       0.108  -3.426   0.643  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4    4
CONECT    3   59   60   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8    9   21
CONECT    8   67   68   69
CONECT    9   10
CONECT   10   11   19   70
CONECT   11   12
CONECT   12   13   15   71
CONECT   13   14   72   73
CONECT   14   74
CONECT   15   16   17   75
CONECT   16   76
CONECT   17   18   19   77
CONECT   18   78
CONECT   19   20   79
CONECT   20   80
CONECT   21   22   26   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   26   54
CONECT   25   86   87   88
CONECT   26   27   89
CONECT   27   28   29   90
CONECT   28   91
CONECT   29   30   92   93
CONECT   30   31   54   94
CONECT   31   32   33   51
CONECT   32   95   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36   48  102
CONECT   36   37
CONECT   37   38   46  103
CONECT   38   39
CONECT   39   40   42  104
CONECT   40   41  105  106
CONECT   41  107
CONECT   42   43   44  108
CONECT   43  109
CONECT   44   45   46  110
CONECT   45  111
CONECT   46   47  112
CONECT   47  113
CONECT   48   49   50   51
CONECT   49  114  115  116
CONECT   50  117  118  119
CONECT   51   52  120
CONECT   52   53  121  122
CONECT   53   54  123  124
CONECT   54   55
CONECT   55  125  126  127
END

HMDB0039545
     RDKit          3D
Ginsenoside F2
127132  0  0  0  0  0  0  0  0999 V2000
   -6.8970    2.0266   -3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9730    2.4951   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2736    2.8149   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.6004   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    2.3033   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.3878   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -0.0263   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -0.7257   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -0.1584    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -1.3827    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509   -1.5237   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -0.7328    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330   -0.7715   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -0.3259   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -1.3327    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5663   -1.9656    1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597   -2.3110    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -3.4875    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -1.5884    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -0.3396    2.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.7616    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.0523    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0206    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.1826    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -2.4101    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.7014   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.4698   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -0.7475   -2.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.7042   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -0.8342   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.5355   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.1684   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -1.6311   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -0.9708   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -0.0228   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    0.7386   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.5373   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    1.6269    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    1.1461    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730    2.2522    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166    3.0912    2.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793    0.1619    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729    0.5995    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509    0.1368   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6600   -0.9476   -1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215    0.0142   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    0.7283   -2.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.9009    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    2.2964   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    1.1187    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.3883    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.2416    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.6448    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -1.2987    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.7994    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    1.9650   -3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    1.0004   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    2.7405   -3.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1294    2.3416   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3864    3.9400   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942    2.6338    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921    2.9472    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9642    0.5234    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3123   -1.3403    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -3.0754    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.0841    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -3.4260    0.6435 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

C₄₂H₇₂O₁₃

Average Molecular Weight

785.0133

Monoisotopic Molecular Weight

784.49729239

IUPAC Name

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

Traditional Name

CAS Registry Number

62025-49-4

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3

InChI Key

SWIROVJVGRGSPO-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039545)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039545)

Source

Endogenous

Endogenous (HMDB: HMDB0039545)

Plant

Plant (HMDB: HMDB0039545)

Animal

Animal (HMDB: HMDB0039545)

Exogenous

Food

Food (HMDB: HMDB0039545)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039545)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039545)

Cellular process

Cell signaling (HMDB: HMDB0039545)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039545)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039545)

Nutrient

Nutrient (HMDB: HMDB0039545)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039545)

Emulsifier (HMDB: HMDB0039545)

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	0.088 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.99	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	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	10	ChemAxon
Refractivity	202.06 m³·mol⁻¹	ChemAxon
Polarizability	88.01 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]+	270.309	31661259
DarkChem	[M-H]-	258.067	31661259
DeepCCS	[M-2H]-	299.113	30932474
DeepCCS	[M+Na]+	273.512	30932474
AllCCS	[M+H]+	273.6	32859911
AllCCS	[M+H-H2O]+	273.4	32859911
AllCCS	[M+NH4]+	273.8	32859911
AllCCS	[M+Na]+	273.9	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	243.6	32859911
AllCCS	[M+HCOO]-	250.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside F2	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	3510.5	Standard polar	33892256
Ginsenoside F2	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	5035.9	Standard non polar	33892256
Ginsenoside F2	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	5838.3	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 - Ginsenoside F2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside F2 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 F2 6V, Positive-QTOF	splash10-03k9-2900002000-92b671068a290ec7050b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-001i-0000000900-5219b9fb73dcb6335870	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-001i-0200002900-cdf50282efbbda39bee1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-0mbi-7900000000-89e9568df36cf1410c49	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-03k9-2900103000-7cd85453060d7cf07114	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-001i-0000000900-bf12b1f01e799ddf8869	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-0uk9-5900000000-76a64d0360654b0a9e03	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-0udr-6900000000-720546276b53a221c132	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-001i-1600012900-101e0eebf65e0e958137	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Negative-QTOF	splash10-001i-1300002900-897d7a23501888711604	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-001i-1300002900-afe56de8d3d3046da535	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-001i-0000000900-9aef7e07d846aa0910f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside F2 6V, Positive-QTOF	splash10-03k9-2900002000-d2fbb67949afb7146f1f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 10V, Positive-QTOF	splash10-0a4i-0000219500-d1da11c0723de862974b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 20V, Positive-QTOF	splash10-0a4i-0100809100-1ebba7374e5a2e01545c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 40V, Positive-QTOF	splash10-0a4i-1200904100-9b2513c508638e4acdd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 10V, Negative-QTOF	splash10-0ff0-0100119600-cf23b8f74153bca22e46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 20V, Negative-QTOF	splash10-0uk9-0200429200-6dac0235fa9c7dea0e72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 40V, Negative-QTOF	splash10-0ab9-4300943000-2816feab5c02453f5b00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 10V, Negative-QTOF	splash10-001i-0000001900-d8b33a0d422edef58e40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 20V, Negative-QTOF	splash10-0ac0-9200006700-bb353b858b5131ce30f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 40V, Negative-QTOF	splash10-0a4i-9300004000-476b3f6774f3d8d84f4f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 10V, Positive-QTOF	splash10-0570-0100975300-1608f0a30ab4970243c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 20V, Positive-QTOF	splash10-056r-3401924400-1b1cbd1a6837566307b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside F2 40V, Positive-QTOF	splash10-06r7-9500205100-d2b536b077805d1798da	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

FDB019164

KNApSAcK ID

C00030389

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

12831933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ginsenoside F2 (HMDB0039545)

MOL for HMDB0039545 (Ginsenoside F2)

3D MOL for HMDB0039545 (Ginsenoside F2)

3D SDF for HMDB0039545 (Ginsenoside F2)

3D-SDF for HMDB0039545 (Ginsenoside F2)

PDB for HMDB0039545 (Ginsenoside F2)

3D PDB for HMDB0039545 (Ginsenoside F2)

SMILES for HMDB0039545 (Ginsenoside F2)

INCHI for HMDB0039545 (Ginsenoside F2)

Structure for HMDB0039545 (Ginsenoside F2)

3D Structure for HMDB0039545 (Ginsenoside F2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra