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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:10:39 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039647

Secondary Accession Numbers

HMDB39647

Metabolite Identification

Common Name

Ginsenoside La

Description

Ginsenoside La belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside La 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 05061311182D          

 55 61  0  0  0  0            999 V2000
   -0.8772   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -2.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -0.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    1.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    1.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    2.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5926   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654   -0.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    3.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    5.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    4.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 48  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  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
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0039647
     RDKit          3D
Ginsenoside La
125131  0  0  0  0  0  0  0  0999 V2000
   -5.1876    3.9728   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    3.0652   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.6624   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    1.7497   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    0.8893   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.4857   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.2087   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -2.6749   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -0.8816   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927   -1.3586    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -1.9395    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -1.1346   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -1.7289   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1142   -1.8784   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    0.2669   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5651    0.4903   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    0.5031    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9776    0.2983    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472   -0.2254    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239   -0.7998    2.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.6772    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.5428    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.4351    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.1887    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.9265    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.6739   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.0325   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.3904   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.4160   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.5390   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.8302   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.5315   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -0.0946   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -0.3688   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.7830    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    0.6144   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7021    1.3952   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8757    0.9199   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120   -0.0536   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -1.2022   -2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    0.3844   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    0.5539   -1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    1.2489    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4471    1.2047    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943    0.8699    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    1.8569    1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -0.8443    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -2.3207    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0920    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -0.5857    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.4953    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -0.7286    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.0146    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.5025    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    1.1343   -1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    4.5842    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0368    3.4030   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    4.6553   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    3.7556   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    4.7266   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.0942   -2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    1.3873   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    1.2907   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.1410   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.4231   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -2.8789   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -3.3627   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -2.8765   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029   -2.0839    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530   -1.0638   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062   -1.0062   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7798   -2.6669   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9586   -1.4917   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7113    1.0525   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7473    1.2908    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6097    1.6053    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4360    1.1421    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.4311    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3927   -1.6921    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    0.3138    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254   -1.2232    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -2.5948    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.2599    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -2.3342    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    1.7226    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.5859    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    1.2922    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.7821   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -0.6222   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.4696   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    0.1554   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -1.4594   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -2.2946   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -2.5513   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.6779   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    1.4030   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    0.8124   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.7153   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -0.9357   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -1.1943   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081   -0.4681   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    1.8066   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -0.3443   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    0.4864   -3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   -1.8942   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -0.6809   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2083    1.4737   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311182D          

 55 61  0  0  0  0            999 V2000
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 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 48  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  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
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039647

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1CC(C)(OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C2C(CC2C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC32C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O13/c1-20(2)15-21-17-42(8,55-37-35(50)33(48)31(46)25(19-44)53-37)22-9-13-41(7)29(22)23(51-21)16-27-39(5)12-11-28(38(3,4)26(39)10-14-40(27,41)6)54-36-34(49)32(47)30(45)24(18-43)52-36/h15,21-37,43-50H,9-14,16-19H2,1-8H3

> <INCHI_KEY>
HXXZFHABSSZFHB-UHFFFAOYSA-N

> <FORMULA>
C42H70O13

> <MOLECULAR_WEIGHT>
782.9974

> <EXACT_MASS>
782.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.31659086431037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicosan-17-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8483650129999996

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43046221822313

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909324857354394

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
200.02430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicosan-17-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039647
     RDKit          3D
Ginsenoside La
125131  0  0  0  0  0  0  0  0999 V2000
   -5.1876    3.9728   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    3.0652   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.6624   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    1.7497   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    0.8893   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.4857   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.2087   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -2.6749   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -0.8816   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927   -1.3586    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -1.9395    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -1.1346   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -1.7289   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1142   -1.8784   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    0.2669   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5651    0.4903   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    0.5031    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9776    0.2983    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472   -0.2254    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239   -0.7998    2.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.6772    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.5428    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.4351    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.1887    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.9265    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.6739   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.0325   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.3904   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.4160   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.5390   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.8302   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.5315   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -0.0946   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -0.3688   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.7830    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    0.6144   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7021    1.3952   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8757    0.9199   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120   -0.0536   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -1.2022   -2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    0.3844   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    0.5539   -1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    1.2489    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3237   -1.6779   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4883    0.8124   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.7153   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -0.9357   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4081   -0.4681   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    1.8066   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -0.3443   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5950   -1.8942   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -0.6809   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2083    1.4737   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    2.3099    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1487    1.8867    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -0.0373    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3338    2.6314    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -2.4634    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -2.8887    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -2.7723    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.4946    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.2820    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    0.9942    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    0.4530    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.3804    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.7918    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4127    2.1331    1.1843 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      -1.637  -3.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.312  -3.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.030  -3.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.847  -1.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.765  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.873   1.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.403   0.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.387  -0.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.367  -2.391   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.668   5.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.129   4.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.653   3.964   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.429   2.634   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.852   2.046   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.606   0.008   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.621  -1.532   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.947  -0.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.289  -1.504   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.305  -3.044   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.646  -3.800   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.972  -3.017   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.956  -1.477   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.614  -0.720   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.019   0.036   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.046  -1.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.280  -0.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.264   0.764   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.127   1.598   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.005   3.134   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.270  -5.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.979  -3.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.716  -5.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.877   4.858   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.165   5.991   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.296   7.461   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.741   3.440   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.699   4.979   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.012   5.785   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.366   5.051   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.313  -3.773   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.639  -2.989   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.981  -3.745   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.306  -2.961   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.949  -0.665   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.623  -1.449   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.281  -0.693   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.266   0.847   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.345   5.713   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.304   7.252   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.950   7.986   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.908   9.525   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.574   9.597   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.616   8.058   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.970   7.324   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.282   8.130   0.000  0.00  0.00           O+0
CONECT    1    2   16   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2   25                                                       
CONECT    4    5    8                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   28                                                  
CONECT    8    4    7    9   25                                             
CONECT    9    8                                                            
CONECT   10   11   34                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13    6   12   14   36                                             
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    1   15   17   26                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    3    8   24   26                                             
CONECT   26   16   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28    7   27   29                                                  
CONECT   29   11   28                                                       
CONECT   30   31                                                            
CONECT   31    1   19   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   10   33   35                                                  
CONECT   35   34                                                            
CONECT   36   13   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39   54                                                  
CONECT   39   38                                                            
CONECT   40   21   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   41   44   46                                                  
CONECT   46   22   45   47                                                  
CONECT   47   46                                                            
CONECT   48   37   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   49   52   54                                                  
CONECT   54   38   53   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0039647
HETATM    1  C1  UNL     1      -5.188   3.973  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.209   3.065  -1.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.009   3.662  -1.801  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.476   1.750  -1.211  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.476   0.889  -1.904  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.971  -0.486  -2.004  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.253  -1.209  -0.686  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.057  -2.675  -0.996  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.537  -0.882  -0.379  1.00  0.00           O  
HETATM   10  C9  UNL     1      -6.193  -1.359   0.669  1.00  0.00           C  
HETATM   11  O2  UNL     1      -7.402  -1.940   0.194  1.00  0.00           O  
HETATM   12  C10 UNL     1      -7.859  -1.135  -0.847  1.00  0.00           C  
HETATM   13  C11 UNL     1      -9.066  -1.729  -1.507  1.00  0.00           C  
HETATM   14  O3  UNL     1     -10.114  -1.878  -0.599  1.00  0.00           O  
HETATM   15  C12 UNL     1      -8.174   0.267  -0.382  1.00  0.00           C  
HETATM   16  O4  UNL     1      -9.565   0.490  -0.519  1.00  0.00           O  
HETATM   17  C13 UNL     1      -7.834   0.503   1.048  1.00  0.00           C  
HETATM   18  O5  UNL     1      -8.978   0.298   1.840  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.647  -0.225   1.567  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.024  -0.800   2.803  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.301  -0.677   0.352  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.165  -1.543   1.586  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.694  -1.435   2.052  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.259  -0.189   1.261  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.016   0.927   1.903  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.857  -0.674  -0.053  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.436   0.033  -1.239  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.045   0.390  -1.190  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.768  -0.416  -0.151  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.219  -0.539  -0.291  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.514  -1.830  -1.081  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.945   0.532  -1.067  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.310  -0.095  -1.415  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.128  -0.369  -0.186  1.00  0.00           C  
HETATM   35  O7  UNL     1       5.903   0.783   0.035  1.00  0.00           O  
HETATM   36  C29 UNL     1       7.243   0.614  -0.157  1.00  0.00           C  
HETATM   37  O8  UNL     1       7.702   1.395  -1.222  1.00  0.00           O  
HETATM   38  C30 UNL     1       8.876   0.920  -1.766  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.712  -0.054  -2.882  1.00  0.00           C  
HETATM   40  O9  UNL     1       8.031  -1.202  -2.562  1.00  0.00           O  
HETATM   41  C32 UNL     1       9.756   0.384  -0.648  1.00  0.00           C  
HETATM   42  O10 UNL     1      11.088   0.554  -1.034  1.00  0.00           O  
HETATM   43  C33 UNL     1       9.472   1.249   0.562  1.00  0.00           C  
HETATM   44  O11 UNL     1      10.447   1.205   1.522  1.00  0.00           O  
HETATM   45  C34 UNL     1       8.094   0.870   1.065  1.00  0.00           C  
HETATM   46  O12 UNL     1       7.568   1.857   1.897  1.00  0.00           O  
HETATM   47  C35 UNL     1       4.390  -0.844   1.005  1.00  0.00           C  
HETATM   48  C36 UNL     1       4.679  -2.321   1.315  1.00  0.00           C  
HETATM   49  C37 UNL     1       5.002  -0.092   2.210  1.00  0.00           C  
HETATM   50  C38 UNL     1       2.935  -0.586   1.045  1.00  0.00           C  
HETATM   51  C39 UNL     1       2.138  -1.495   1.916  1.00  0.00           C  
HETATM   52  C40 UNL     1       0.886  -0.729   2.342  1.00  0.00           C  
HETATM   53  C41 UNL     1       0.229   0.015   1.213  1.00  0.00           C  
HETATM   54  C42 UNL     1       0.492   1.503   1.328  1.00  0.00           C  
HETATM   55  O13 UNL     1      -2.236   1.134  -1.431  1.00  0.00           O  
HETATM   56  H1  UNL     1      -4.643   4.584   0.240  1.00  0.00           H  
HETATM   57  H2  UNL     1      -6.037   3.403  -0.077  1.00  0.00           H  
HETATM   58  H3  UNL     1      -5.579   4.655  -1.303  1.00  0.00           H  
HETATM   59  H4  UNL     1      -2.231   3.756  -1.015  1.00  0.00           H  
HETATM   60  H5  UNL     1      -3.254   4.727  -2.082  1.00  0.00           H  
HETATM   61  H6  UNL     1      -2.609   3.094  -2.639  1.00  0.00           H  
HETATM   62  H7  UNL     1      -5.362   1.387  -0.747  1.00  0.00           H  
HETATM   63  H8  UNL     1      -3.487   1.291  -2.971  1.00  0.00           H  
HETATM   64  H9  UNL     1      -3.393  -1.141  -2.715  1.00  0.00           H  
HETATM   65  H10 UNL     1      -4.955  -0.423  -2.575  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.634  -2.879  -1.947  1.00  0.00           H  
HETATM   67  H12 UNL     1      -4.438  -3.363  -0.257  1.00  0.00           H  
HETATM   68  H13 UNL     1      -3.013  -2.876  -1.214  1.00  0.00           H  
HETATM   69  H14 UNL     1      -5.703  -2.084   1.339  1.00  0.00           H  
HETATM   70  H15 UNL     1      -7.053  -1.064  -1.607  1.00  0.00           H  
HETATM   71  H16 UNL     1      -9.406  -1.006  -2.291  1.00  0.00           H  
HETATM   72  H17 UNL     1      -8.780  -2.667  -1.997  1.00  0.00           H  
HETATM   73  H18 UNL     1     -10.959  -1.492  -0.934  1.00  0.00           H  
HETATM   74  H19 UNL     1      -7.711   1.052  -1.013  1.00  0.00           H  
HETATM   75  H20 UNL     1      -9.747   1.291   0.065  1.00  0.00           H  
HETATM   76  H21 UNL     1      -7.610   1.605   1.166  1.00  0.00           H  
HETATM   77  H22 UNL     1      -9.436   1.142   2.075  1.00  0.00           H  
HETATM   78  H23 UNL     1      -5.782   0.431   1.794  1.00  0.00           H  
HETATM   79  H24 UNL     1      -7.393  -1.692   2.579  1.00  0.00           H  
HETATM   80  H25 UNL     1      -3.692   0.314   0.631  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.825  -1.223   2.417  1.00  0.00           H  
HETATM   82  H27 UNL     1      -3.379  -2.595   1.303  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.722  -1.260   3.124  1.00  0.00           H  
HETATM   84  H29 UNL     1      -1.180  -2.334   1.723  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.378   1.723   1.264  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.924   0.586   2.488  1.00  0.00           H  
HETATM   87  H32 UNL     1      -1.357   1.292   2.750  1.00  0.00           H  
HETATM   88  H33 UNL     1      -1.649  -1.782  -0.196  1.00  0.00           H  
HETATM   89  H34 UNL     1      -1.535  -0.622  -2.140  1.00  0.00           H  
HETATM   90  H35 UNL     1       0.096   1.470  -1.090  1.00  0.00           H  
HETATM   91  H36 UNL     1       0.563   0.155  -2.167  1.00  0.00           H  
HETATM   92  H37 UNL     1       0.326  -1.459  -0.243  1.00  0.00           H  
HETATM   93  H38 UNL     1       3.452  -2.295  -0.830  1.00  0.00           H  
HETATM   94  H39 UNL     1       1.708  -2.551  -0.749  1.00  0.00           H  
HETATM   95  H40 UNL     1       2.324  -1.678  -2.157  1.00  0.00           H  
HETATM   96  H41 UNL     1       3.266   1.403  -0.426  1.00  0.00           H  
HETATM   97  H42 UNL     1       2.488   0.812  -2.006  1.00  0.00           H  
HETATM   98  H43 UNL     1       4.806   0.715  -2.035  1.00  0.00           H  
HETATM   99  H44 UNL     1       4.220  -0.936  -2.117  1.00  0.00           H  
HETATM  100  H45 UNL     1       5.844  -1.194  -0.482  1.00  0.00           H  
HETATM  101  H46 UNL     1       7.408  -0.468  -0.438  1.00  0.00           H  
HETATM  102  H47 UNL     1       9.421   1.807  -2.187  1.00  0.00           H  
HETATM  103  H48 UNL     1       9.722  -0.344  -3.229  1.00  0.00           H  
HETATM  104  H49 UNL     1       8.242   0.486  -3.734  1.00  0.00           H  
HETATM  105  H50 UNL     1       8.595  -1.894  -2.147  1.00  0.00           H  
HETATM  106  H51 UNL     1       9.514  -0.681  -0.484  1.00  0.00           H  
HETATM  107  H52 UNL     1      11.208   1.474  -1.377  1.00  0.00           H  
HETATM  108  H53 UNL     1       9.368   2.310   0.187  1.00  0.00           H  
HETATM  109  H54 UNL     1      11.149   1.887   1.280  1.00  0.00           H  
HETATM  110  H55 UNL     1       8.225  -0.037   1.694  1.00  0.00           H  
HETATM  111  H56 UNL     1       7.334   2.631   1.302  1.00  0.00           H  
HETATM  112  H57 UNL     1       5.256  -2.463   2.250  1.00  0.00           H  
HETATM  113  H58 UNL     1       3.740  -2.889   1.467  1.00  0.00           H  
HETATM  114  H59 UNL     1       5.342  -2.772   0.529  1.00  0.00           H  
HETATM  115  H60 UNL     1       5.977  -0.495   2.484  1.00  0.00           H  
HETATM  116  H61 UNL     1       4.319  -0.282   3.091  1.00  0.00           H  
HETATM  117  H62 UNL     1       4.967   0.994   2.049  1.00  0.00           H  
HETATM  118  H63 UNL     1       2.798   0.453   1.475  1.00  0.00           H  
HETATM  119  H64 UNL     1       1.746  -2.380   1.341  1.00  0.00           H  
HETATM  120  H65 UNL     1       2.658  -1.792   2.839  1.00  0.00           H  
HETATM  121  H66 UNL     1       0.268  -1.450   2.862  1.00  0.00           H  
HETATM  122  H67 UNL     1       1.236   0.031   3.096  1.00  0.00           H  
HETATM  123  H68 UNL     1       0.929   1.702   2.335  1.00  0.00           H  
HETATM  124  H69 UNL     1       1.172   1.912   0.565  1.00  0.00           H  
HETATM  125  H70 UNL     1      -0.413   2.133   1.184  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   55   63
CONECT    6    7   64   65
CONECT    7    8    9   21
CONECT    8   66   67   68
CONECT    9   10
CONECT   10   11   19   69
CONECT   11   12
CONECT   12   13   15   70
CONECT   13   14   71   72
CONECT   14   73
CONECT   15   16   17   74
CONECT   16   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   78
CONECT   20   79
CONECT   21   22   26   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   26   53
CONECT   25   85   86   87
CONECT   26   27   88
CONECT   27   28   55   89
CONECT   28   29   90   91
CONECT   29   30   53   92
CONECT   30   31   32   50
CONECT   31   93   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35   47  100
CONECT   35   36
CONECT   36   37   45  101
CONECT   37   38
CONECT   38   39   41  102
CONECT   39   40  103  104
CONECT   40  105
CONECT   41   42   43  106
CONECT   42  107
CONECT   43   44   45  108
CONECT   44  109
CONECT   45   46  110
CONECT   46  111
CONECT   47   48   49   50
CONECT   48  112  113  114
CONECT   49  115  116  117
CONECT   50   51  118
CONECT   51   52  119  120
CONECT   52   53  121  122
CONECT   53   54
CONECT   54  123  124  125
END

HMDB0039647
     RDKit          3D
Ginsenoside La
125131  0  0  0  0  0  0  0  0999 V2000
   -5.1876    3.9728   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    3.0652   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.6624   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    1.7497   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    0.8893   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.4857   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.2087   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -2.6749   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -0.8816   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927   -1.3586    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -1.9395    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -1.1346   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -1.7289   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1142   -1.8784   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    0.2669   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5651    0.4903   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    0.5031    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9776    0.2983    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472   -0.2254    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239   -0.7998    2.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.6772    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.5428    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.4351    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.1887    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.9265    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.6739   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.0325   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.3904   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.4160   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.5390   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.8302   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.5315   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -0.0946   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -0.3688   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.7830    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    0.6144   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7021    1.3952   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8757    0.9199   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120   -0.0536   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -1.2022   -2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    0.3844   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    0.5539   -1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    1.2489    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4471    1.2047    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943    0.8699    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    1.8569    1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -0.8443    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -2.3207    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0920    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -0.5857    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.4953    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -0.7286    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.0146    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.5025    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    1.1343   -1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    4.5842    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0368    3.4030   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    4.6553   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    3.7556   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    4.7266   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.0942   -2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    1.3873   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    1.2907   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.1410   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.4231   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -2.8789   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -3.3627   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -2.8765   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029   -2.0839    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530   -1.0638   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7798   -2.6669   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9586   -1.4917   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7473    1.2908    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4205    1.8066   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5137   -0.6809   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2083    1.4737   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    2.3099    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1487    1.8867    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -0.0373    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3338    2.6314    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -2.4634    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -2.8887    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -2.7723    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.4946    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.2820    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    0.9942    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    0.4530    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.3804    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.7918    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -1.4504    2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.0307    3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.7016    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    1.9120    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    2.1331    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15alpha-Hydroxycimicidol-3-O-beta-xyloside	HMDB
Ginsenoside-la	HMDB

Chemical Formula

C₄₂H₇₀O₁₃

Average Molecular Weight

782.9974

Monoisotopic Molecular Weight

782.481642326

IUPAC Name

2-{[1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicosan-17-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

123617-34-5

SMILES

CC(C)=CC1CC(C)(OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C2C(CC2C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC32C)O1

InChI Identifier

InChI=1S/C42H70O13/c1-20(2)15-21-17-42(8,55-37-35(50)33(48)31(46)25(19-44)53-37)22-9-13-41(7)29(22)23(51-21)16-27-39(5)12-11-28(38(3,4)26(39)10-14-40(27,41)6)54-36-34(49)32(47)30(45)24(18-43)52-36/h15,21-37,43-50H,9-14,16-19H2,1-8H3

InChI Key

HXXZFHABSSZFHB-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: HMDB0039647)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039647)

Source

Endogenous

Endogenous (HMDB: HMDB0039647)

Plant

Plant (HMDB: HMDB0039647)

Animal

Animal (HMDB: HMDB0039647)

Exogenous

Food

Food (HMDB: HMDB0039647)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039647)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039647)

Cellular process

Cell signaling (HMDB: HMDB0039647)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039647)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039647)

Nutrient

Nutrient (HMDB: HMDB0039647)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039647)

Emulsifier (HMDB: HMDB0039647)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 - 180 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.85	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	200.02 m³·mol⁻¹	ChemAxon
Polarizability	87.32 Å³	ChemAxon
Number of Rings	7	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]+	274.182	31661259
DarkChem	[M-H]-	259.947	31661259
DeepCCS	[M-2H]-	296.679	30932474
DeepCCS	[M+Na]+	271.134	30932474
AllCCS	[M+H]+	273.0	32859911
AllCCS	[M+H-H2O]+	272.8	32859911
AllCCS	[M+NH4]+	273.2	32859911
AllCCS	[M+Na]+	273.3	32859911
AllCCS	[M-H]-	235.5	32859911
AllCCS	[M+Na-2H]-	241.4	32859911
AllCCS	[M+HCOO]-	248.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside La	CC(C)=CC1CC(C)(OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C2C(CC2C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC32C)O1	3709.1	Standard polar	33892256
Ginsenoside La	CC(C)=CC1CC(C)(OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C2C(CC2C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC32C)O1	5008.3	Standard non polar	33892256
Ginsenoside La	CC(C)=CC1CC(C)(OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C2C(CC2C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC32C)O1	5877.5	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 La GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside La GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 10V, Positive-QTOF	splash10-0uk9-0000309300-98cdaae9e81ff6984a25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 20V, Positive-QTOF	splash10-0pb9-2101926000-566b77307688a50187b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 40V, Positive-QTOF	splash10-0a4i-1200903000-ce3b06ca7bc091f86d82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 10V, Negative-QTOF	splash10-0fsi-2100219600-e5c8704b98ce32b1a90f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 20V, Negative-QTOF	splash10-0gbi-0200629200-b4f4c8d4f4fa921c3a8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 40V, Negative-QTOF	splash10-0udj-4100391000-c7f3c81c13b046bbf442	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 10V, Negative-QTOF	splash10-001i-0000001900-9560079f6f4d71f6f0d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 20V, Negative-QTOF	splash10-067i-9000008800-e8c031397bb7720eb14c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 40V, Negative-QTOF	splash10-0a4i-9100013000-4025c1f3ac06cfa17f7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 10V, Positive-QTOF	splash10-0fk9-0000937200-96e9c01cc5873a6357b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 20V, Positive-QTOF	splash10-00di-0000922200-01a947315246dcc5cfcc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside La 40V, Positive-QTOF	splash10-000w-9300215200-4a843a0a82e60952a892	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019276

KNApSAcK ID

C00024136

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

14769397

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.. .
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Showing metabocard for Ginsenoside La (HMDB0039647)

MOL for HMDB0039647 (Ginsenoside La)

3D MOL for HMDB0039647 (Ginsenoside La)

3D SDF for HMDB0039647 (Ginsenoside La)

3D-SDF for HMDB0039647 (Ginsenoside La)

PDB for HMDB0039647 (Ginsenoside La)

3D PDB for HMDB0039647 (Ginsenoside La)

SMILES for HMDB0039647 (Ginsenoside La)

INCHI for HMDB0039647 (Ginsenoside La)

Structure for HMDB0039647 (Ginsenoside La)

3D Structure for HMDB0039647 (Ginsenoside La)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra