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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:07 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041203

Secondary Accession Numbers

HMDB41203

Metabolite Identification

Common Name

Ginsenoyne A linoleate

Description

Ginsenoyne A linoleate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on Ginsenoyne A linoleate.

Structure

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


  Mrv0541 05061312282D          

 38 38  0  0  0  0            999 V2000
   15.3505    1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4150    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4796    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7000    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5441    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3345    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  3  0  0  0  0
 27 22  1  0  0  0  0
 28 24  3  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 36 35  2  0  0  0  0
 37 32  1  0  0  0  0
 37 35  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  1  0  0  0  0
M  END

HMDB0041203
     RDKit          3D
Ginsenoyne A linoleate
 90 90  0  0  0  0  0  0  0  0999 V2000
  -10.2589    5.7952   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1606    5.0361   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3582    4.3069   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0339    2.8034   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1796    2.0005    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9509    0.5396    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9304    0.0210    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5178    0.4513    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -0.3302    2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7745    1.1452    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263    1.7383    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    0.6575    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -0.2339    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -1.2946    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -2.2067   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3304   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -3.7928   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -4.8699   -2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -3.0377   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -3.7286   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -4.6283    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.4455   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -4.3810    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -4.1952    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -4.4435   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -4.2770   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -2.8981   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -2.7224    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -1.3057    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -0.4797   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570    0.9225    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1399    1.1717    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.5392    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955    1.8304    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    1.8067    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943    2.8622   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9983    4.2674    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039    5.2499   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2066    5.8712   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4146    6.3526   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059    4.9716   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5290    4.5530    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2228    4.5100   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0830    2.6600    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8705    2.5679   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4660    2.3727    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1230    2.2208   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7988    0.1725   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9332    0.0150    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504   -1.1272    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3438    0.1895    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0319    0.2513    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129    1.6184    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341    2.4513    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    2.2360    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -4.1533    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033   -3.2285   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -5.4400   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -5.2156   -3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -2.4108    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -3.5181   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -5.4544    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -4.2485    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -4.8969    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -3.1139    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -5.4606   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -3.6548   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -4.4769   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -5.0229    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -2.1471   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.6512    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -3.3793    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -2.9235   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.9242    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230   -0.8735   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    1.1266    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    1.5962   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061    1.0093   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685    1.6358    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302    2.8485    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434    1.0632    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1477    1.8007    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085    0.8214   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943    2.7888   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    2.7440   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064    4.3860    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    4.4207    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    5.0965   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609    5.1510   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    6.2750   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 10  8  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 22 60  1  0
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 23 62  1  0
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 25 66  1  0
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 27 70  1  0
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 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END


  Mrv0541 05061312282D          

 38 38  0  0  0  0            999 V2000
   15.3505    1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4150    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4796    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7000    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5441    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3345    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  3  0  0  0  0
 27 22  1  0  0  0  0
 28 24  3  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 36 35  2  0  0  0  0
 37 32  1  0  0  0  0
 37 35  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041203

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+

> <INCHI_KEY>
BFPKTKVUPNVZLI-XUPYMNJSSA-N

> <FORMULA>
C35H52O3

> <MOLECULAR_WEIGHT>
520.7856

> <EXACT_MASS>
520.39164553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.67000609298577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
8.62

> <JCHEM_LOGP>
11.294356314666667

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.651587302701596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208949611908564

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
164.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041203
     RDKit          3D
Ginsenoyne A linoleate
 90 90  0  0  0  0  0  0  0  0999 V2000
  -10.2589    5.7952   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1606    5.0361   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3582    4.3069   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0339    2.8034   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1796    2.0005    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9509    0.5396    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9304    0.0210    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5178    0.4513    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -0.3302    2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7745    1.1452    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263    1.7383    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    0.6575    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -0.2339    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -1.2946    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -2.2067   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3304   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -3.7928   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -4.8699   -2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -3.0377   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -3.7286   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -4.6283    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.4455   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -4.3810    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -4.1952    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -4.4435   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -4.2770   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -2.8981   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -2.7224    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -1.3057    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -0.4797   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570    0.9225    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1399    1.1717    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.5392    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955    1.8304    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    1.8067    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943    2.8622   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9983    4.2674    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039    5.2499   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2066    5.8712   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4146    6.3526   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059    4.9716   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5290    4.5530    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2228    4.5100   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0830    2.6600    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8705    2.5679   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4660    2.3727    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1230    2.2208   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7988    0.1725   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9332    0.0150    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504   -1.1272    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3438    0.1895    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0319    0.2513    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129    1.6184    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341    2.4513    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    2.2360    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -4.1533    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033   -3.2285   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -5.4400   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -5.2156   -3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -2.4108    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -3.5181   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -5.4544    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -4.2485    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -4.8969    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -3.1139    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -5.4606   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -3.6548   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -4.4769   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -5.0229    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -2.1471   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.6512    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -3.3793    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -2.9235   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.9242    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230   -0.8735   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    1.1266    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    1.5962   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061    1.0093   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685    1.6358    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302    2.8485    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434    1.0632    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1477    1.8007    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085    0.8214   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943    2.7888   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    2.7440   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064    4.3860    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    4.4207    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    5.0965   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609    5.1510   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    6.2750   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 10  8  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
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 28 72  1  0
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 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
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      28.654   3.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.565  -0.088   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.118   9.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.199   4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.401   0.920   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.908   5.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.946   0.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.453   6.252   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.782   1.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.162   7.764   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.707   8.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.416   9.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.960  10.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.796   9.276   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.341   9.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.177   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.722   9.276   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.558   8.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.103   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.327   0.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.938   7.764   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.752   4.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.916   5.243   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.163   1.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.588   3.227   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.483   8.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.081   6.252   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.708   1.424   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.424   2.219   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.319   7.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.245   7.260   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.543   2.432   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.031   2.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.864   7.764   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.573   9.276   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.700   6.756   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.039   3.887   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3   32                                                       
CONECT    7    4    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   21                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   22                                                       
CONECT   21   10   25                                                       
CONECT   22   20   27                                                       
CONECT   23   24   26                                                       
CONECT   24   23   28                                                       
CONECT   25   21   29                                                       
CONECT   26   23   30                                                       
CONECT   27   22   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32    6   28   37                                                  
CONECT   33   29   34   38                                                  
CONECT   34   30   33   38                                                  
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   32   35                                                       
CONECT   38   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0041203
HETATM    1  C1  UNL     1     -10.259   5.795  -1.811  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.161   5.036  -0.736  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.358   4.307  -0.249  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.034   2.803  -0.277  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.180   2.001   0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.951   0.540   0.183  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.930   0.021   1.093  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.518   0.451   1.008  1.00  0.00           C  
HETATM    9  O1  UNL     1      -8.759  -0.330   2.068  1.00  0.00           O  
HETATM   10  C9  UNL     1      -8.774   1.145   2.013  1.00  0.00           C  
HETATM   11  C10 UNL     1      -7.426   1.738   1.588  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.536   0.657   1.108  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.827  -0.234   0.707  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.014  -1.295   0.224  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.341  -2.207  -0.189  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.546  -3.330  -0.691  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.105  -3.793  -2.012  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.646  -4.870  -2.590  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.180  -3.038  -0.789  1.00  0.00           O  
HETATM   20  C18 UNL     1      -1.237  -3.729  -0.038  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.706  -4.628   0.730  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.231  -3.445  -0.115  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.907  -4.381   0.841  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.423  -4.195   0.861  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.026  -4.444  -0.483  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.517  -4.277  -0.437  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.906  -2.898  -0.024  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.415  -2.722   0.018  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.694  -1.306   0.439  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.381  -0.480  -0.351  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.657   0.923   0.064  1.00  0.00           C  
HETATM   32  C29 UNL     1       9.140   1.172   0.139  1.00  0.00           C  
HETATM   33  C30 UNL     1       9.695   1.539   1.271  1.00  0.00           C  
HETATM   34  C31 UNL     1      11.095   1.830   1.551  1.00  0.00           C  
HETATM   35  C32 UNL     1      12.078   1.807   0.459  1.00  0.00           C  
HETATM   36  C33 UNL     1      11.894   2.862  -0.578  1.00  0.00           C  
HETATM   37  C34 UNL     1      11.998   4.267   0.022  1.00  0.00           C  
HETATM   38  C35 UNL     1      11.804   5.250  -1.122  1.00  0.00           C  
HETATM   39  H1  UNL     1     -11.207   5.871  -2.315  1.00  0.00           H  
HETATM   40  H2  UNL     1      -9.415   6.353  -2.212  1.00  0.00           H  
HETATM   41  H3  UNL     1      -9.206   4.972  -0.244  1.00  0.00           H  
HETATM   42  H4  UNL     1     -11.529   4.553   0.830  1.00  0.00           H  
HETATM   43  H5  UNL     1     -12.223   4.510  -0.879  1.00  0.00           H  
HETATM   44  H6  UNL     1     -10.083   2.660   0.224  1.00  0.00           H  
HETATM   45  H7  UNL     1     -10.871   2.568  -1.358  1.00  0.00           H  
HETATM   46  H8  UNL     1     -12.466   2.373   1.226  1.00  0.00           H  
HETATM   47  H9  UNL     1     -13.123   2.221  -0.395  1.00  0.00           H  
HETATM   48  H10 UNL     1     -11.799   0.172  -0.885  1.00  0.00           H  
HETATM   49  H11 UNL     1     -12.933   0.015   0.491  1.00  0.00           H  
HETATM   50  H12 UNL     1     -10.950  -1.127   1.029  1.00  0.00           H  
HETATM   51  H13 UNL     1     -11.344   0.189   2.156  1.00  0.00           H  
HETATM   52  H14 UNL     1      -9.032   0.251   0.027  1.00  0.00           H  
HETATM   53  H15 UNL     1      -9.213   1.618   2.890  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.534   2.451   0.760  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.927   2.236   2.435  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.689  -4.153   0.039  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.903  -3.229  -2.502  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.856  -5.440  -2.119  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.024  -5.216  -3.522  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.377  -2.411   0.290  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.603  -3.518  -1.141  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.723  -5.454   0.576  1.00  0.00           H  
HETATM   63  H25 UNL     1       0.566  -4.248   1.882  1.00  0.00           H  
HETATM   64  H26 UNL     1       2.817  -4.897   1.609  1.00  0.00           H  
HETATM   65  H27 UNL     1       2.589  -3.114   1.143  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.817  -5.461  -0.865  1.00  0.00           H  
HETATM   67  H29 UNL     1       2.630  -3.655  -1.169  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.888  -4.477  -1.484  1.00  0.00           H  
HETATM   69  H31 UNL     1       4.984  -5.023   0.251  1.00  0.00           H  
HETATM   70  H32 UNL     1       4.518  -2.147  -0.737  1.00  0.00           H  
HETATM   71  H33 UNL     1       4.522  -2.651   0.990  1.00  0.00           H  
HETATM   72  H34 UNL     1       6.894  -3.379   0.744  1.00  0.00           H  
HETATM   73  H35 UNL     1       6.855  -2.924  -0.978  1.00  0.00           H  
HETATM   74  H36 UNL     1       6.344  -0.924   1.390  1.00  0.00           H  
HETATM   75  H37 UNL     1       7.723  -0.873  -1.297  1.00  0.00           H  
HETATM   76  H38 UNL     1       7.172   1.127   1.035  1.00  0.00           H  
HETATM   77  H39 UNL     1       7.181   1.596  -0.698  1.00  0.00           H  
HETATM   78  H40 UNL     1       9.706   1.009  -0.750  1.00  0.00           H  
HETATM   79  H41 UNL     1       8.968   1.636   2.125  1.00  0.00           H  
HETATM   80  H42 UNL     1      11.130   2.848   2.061  1.00  0.00           H  
HETATM   81  H43 UNL     1      11.443   1.063   2.326  1.00  0.00           H  
HETATM   82  H44 UNL     1      13.148   1.801   0.841  1.00  0.00           H  
HETATM   83  H45 UNL     1      12.008   0.821  -0.085  1.00  0.00           H  
HETATM   84  H46 UNL     1      12.794   2.789  -1.260  1.00  0.00           H  
HETATM   85  H47 UNL     1      10.985   2.744  -1.136  1.00  0.00           H  
HETATM   86  H48 UNL     1      13.006   4.386   0.445  1.00  0.00           H  
HETATM   87  H49 UNL     1      11.248   4.421   0.813  1.00  0.00           H  
HETATM   88  H50 UNL     1      10.839   5.096  -1.620  1.00  0.00           H  
HETATM   89  H51 UNL     1      12.661   5.151  -1.806  1.00  0.00           H  
HETATM   90  H52 UNL     1      11.807   6.275  -0.662  1.00  0.00           H  
CONECT    1    2    2   39   40
CONECT    2    3   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   10   52
CONECT    9   10
CONECT   10   11   53
CONECT   11   12   54   55
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   19   56
CONECT   17   18   18   57
CONECT   18   58   59
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   30   74
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33   33   78
CONECT   33   34   79
CONECT   34   35   80   81
CONECT   35   36   82   83
CONECT   36   37   84   85
CONECT   37   38   86   87
CONECT   38   88   89   90
END

HMDB0041203
     RDKit          3D
Ginsenoyne A linoleate
 90 90  0  0  0  0  0  0  0  0999 V2000
  -10.2589    5.7952   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1606    5.0361   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3582    4.3069   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0339    2.8034   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1796    2.0005    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9509    0.5396    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9304    0.0210    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5178    0.4513    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -0.3302    2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7745    1.1452    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263    1.7383    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    0.6575    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -0.2339    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -1.2946    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -2.2067   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3304   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -3.7928   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -4.8699   -2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -3.0377   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -3.7286   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -4.6283    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.4455   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -4.3810    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -4.1952    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -4.4435   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -4.2770   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -2.8981   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -2.7224    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -1.3057    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -0.4797   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570    0.9225    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1399    1.1717    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.5392    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955    1.8304    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    1.8067    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943    2.8622   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9983    4.2674    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039    5.2499   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2066    5.8712   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4146    6.3526   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059    4.9716   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5290    4.5530    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2228    4.5100   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0830    2.6600    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8705    2.5679   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4660    2.3727    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1230    2.2208   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7988    0.1725   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9332    0.0150    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504   -1.1272    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3438    0.1895    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0319    0.2513    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129    1.6184    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341    2.4513    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    2.2360    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -4.1533    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033   -3.2285   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -5.4400   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -5.2156   -3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -2.4108    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -3.5181   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -5.4544    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -4.2485    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -4.8969    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -3.1139    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -5.4606   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -3.6548   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -4.4769   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -5.0229    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -2.1471   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.6512    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -3.3793    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -2.9235   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.9242    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230   -0.8735   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    1.1266    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    1.5962   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061    1.0093   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685    1.6358    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302    2.8485    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434    1.0632    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1477    1.8007    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085    0.8214   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943    2.7888   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    2.7440   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064    4.3860    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    4.4207    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    5.0965   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609    5.1510   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    6.2750   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 10  8  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
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 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ginsenoyne a linoleic acid	Generator
8-[3-(Hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoic acid	HMDB

Chemical Formula

C₃₅H₅₂O₃

Average Molecular Weight

520.7856

Monoisotopic Molecular Weight

520.39164553

IUPAC Name

8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

155551-20-5

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C

InChI Identifier

InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+

InChI Key

BFPKTKVUPNVZLI-XUPYMNJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Fatty acid ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041203)
Cell membrane (HMDB: HMDB0041203)

Biofluid or Excreta

Urine (HMDB: HMDB0041203)

Cellular substructure

Extracellular (HMDB: HMDB0041203)
Membrane (HMDB: HMDB0041203)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041203)

Source

Endogenous

Endogenous (HMDB: HMDB0041203)

Plant

Plant (HMDB: HMDB0041203)

Animal

Animal (HMDB: HMDB0041203)

Exogenous

Food

Food (HMDB: HMDB0041203)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041203)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041203)

Cellular process

Cell signaling (HMDB: HMDB0041203)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041203)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041203)

Nutrient

Nutrient (HMDB: HMDB0041203)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041203)

Emulsifier (HMDB: HMDB0041203)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.1e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	8.62	ALOGPS
logP	11.29	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.65	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	164.74 m³·mol⁻¹	ChemAxon
Polarizability	66.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.232	31661259
DarkChem	[M-H]-	233.238	31661259
DeepCCS	[M+H]+	229.06	30932474
DeepCCS	[M-H]-	226.404	30932474
DeepCCS	[M-2H]-	260.992	30932474
DeepCCS	[M+Na]+	236.769	30932474
AllCCS	[M+H]+	239.2	32859911
AllCCS	[M+H-H2O]+	238.1	32859911
AllCCS	[M+NH4]+	240.2	32859911
AllCCS	[M+Na]+	240.4	32859911
AllCCS	[M-H]-	221.5	32859911
AllCCS	[M+Na-2H]-	225.9	32859911
AllCCS	[M+HCOO]-	231.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne A linoleate	CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C	5420.3	Standard polar	33892256
Ginsenoyne A linoleate	CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C	3790.7	Standard non polar	33892256
Ginsenoyne A linoleate	CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C	3811.1	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 - Ginsenoyne A linoleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1291500000-f62b04644d001fce2d13	2017-09-01	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 - Ginsenoyne A linoleate 10V, Positive-QTOF	splash10-00di-0191170000-e882c5c93116c31a02d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 20V, Positive-QTOF	splash10-03di-1592010000-5f87b191c3b8810e34a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 40V, Positive-QTOF	splash10-014i-3960200000-44f9e62adff6e82206a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 10V, Negative-QTOF	splash10-014i-0260090000-95320e904d7acfac63dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 20V, Negative-QTOF	splash10-0ap0-0490020000-518f4f132748c45c083f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 40V, Negative-QTOF	splash10-0btc-3930000000-0bfe069f52f8a515edf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 10V, Positive-QTOF	splash10-0fk9-1271090000-0ba1fa8cfbc15d6a5728	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 20V, Positive-QTOF	splash10-0pbi-3951240000-f91036ca7dd18a9eb76d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 40V, Positive-QTOF	splash10-0a4i-2961600000-bab4f3203b42d4924594	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 10V, Negative-QTOF	splash10-014i-0010090000-8aac44b839dc44db21db	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 20V, Negative-QTOF	splash10-014r-2690060000-123f6abd363fe5f690aa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne A linoleate 40V, Negative-QTOF	splash10-05fr-3290000000-015e004bd23892ef0975	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021102

KNApSAcK ID

Not Available

Chemspider ID

35015127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753066

PDB ID

Not Available

ChEBI ID

171689

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890451

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 Ginsenoyne A linoleate (HMDB0041203)

MOL for HMDB0041203 (Ginsenoyne A linoleate)

3D MOL for HMDB0041203 (Ginsenoyne A linoleate)

3D SDF for HMDB0041203 (Ginsenoyne A linoleate)

3D-SDF for HMDB0041203 (Ginsenoyne A linoleate)

PDB for HMDB0041203 (Ginsenoyne A linoleate)

3D PDB for HMDB0041203 (Ginsenoyne A linoleate)

SMILES for HMDB0041203 (Ginsenoyne A linoleate)

INCHI for HMDB0041203 (Ginsenoyne A linoleate)

Structure for HMDB0041203 (Ginsenoyne A linoleate)

3D Structure for HMDB0041203 (Ginsenoyne A linoleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra