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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:27:30 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037219

Secondary Accession Numbers

HMDB37219

Metabolite Identification

Common Name

Goyaglycoside e

Description

Goyaglycoside e belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Goyaglycoside e 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 02241208402D          

 55 61  0  0  0  0            999 V2000
   -2.3274   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427   -1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    0.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -0.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -0.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -2.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 45  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0037219
     RDKit          3D
Goyaglycoside e
123129  0  0  0  0  0  0  0  0999 V2000
   -4.1454   -0.1163   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.7274   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    2.1963   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    2.4270    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    2.8966   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820    3.1462   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    4.5485    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598    3.2984   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975    2.2726    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    0.9551    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3325    0.6102    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -0.6448   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222   -0.5276   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6716    0.3056   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4708   -1.6331    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0259   -2.9007    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986   -1.2502    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994   -2.2175    1.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246    0.1193    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513    0.7532    2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.6336   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.9440   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.4688   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.9235   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -1.6334   -2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.7304   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.5898   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.9484   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.9332   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -3.1071    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.9610    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.5649    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.1532    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.2146    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.5743    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.7287    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -0.9056    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.4254    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.8441    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -0.2450    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.1010    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.2116    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603   -0.6829    0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253   -0.4442   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884   -0.5453    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9238   -0.3103   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    0.8072   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479    1.1102   -1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489    2.0001    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    2.8766   -0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    1.6408    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166    1.6154    2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.5893    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.7922   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959   -2.6298    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802    0.3401   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -0.2625   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -1.1250   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.4937    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    2.8681    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    2.4394   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    2.2113    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    3.1149   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3951    5.0056    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    5.1620   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    4.4603    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435    3.9412   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5281    2.3078   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432    3.8164   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    0.7194   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5175   -1.0653    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6639   -0.1849   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7938   -1.5690   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482    0.7705   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6812   -1.6082   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5594   -3.4769    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7407   -1.1568    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818   -2.5107    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -0.0835    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    1.4208    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.5218    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.3440   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    2.0246   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.4342   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    1.1500   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.6143   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -1.2541   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.7261   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.8168   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -1.2078   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -2.2540   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -3.0502    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -3.7439    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.0303    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.6479    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.2168    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.8577    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -2.3565   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -2.4053    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.3697    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.9296    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    0.5610   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    1.1434    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    1.5632    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    1.4584   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -0.3299    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.0003    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55123  1  0
M  END


  Mrv0541 02241208402D          

 55 61  0  0  0  0            999 V2000
   -2.3274   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4032    0.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6191   -1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -2.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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  3 19  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 17 25  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 45  1  0  0  0  0
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 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
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 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037219

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C\C=C\C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O13/c1-22(9-8-14-37(2,3)55-36-34(50)32(48)30(46)25(20-44)53-36)23-12-15-40(7)26-13-16-42-27(41(26,21-51-42)18-17-39(23,40)6)10-11-28(38(42,4)5)54-35-33(49)31(47)29(45)24(19-43)52-35/h8,13-14,16,22-36,43-50H,9-12,15,17-21H2,1-7H3/b14-8+

> <INCHI_KEY>
IZECUWXXDNFCRQ-RIYZIHGNSA-N

> <FORMULA>
C42H68O13

> <MOLECULAR_WEIGHT>
780.9815

> <EXACT_MASS>
780.465992262

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
86.96474515271969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-2-methyl-6-(5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)hept-3-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.9362613193333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430236665351082

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909072815470672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354408589

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
201.41490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-2-methyl-6-(5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)hept-3-en-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037219
     RDKit          3D
Goyaglycoside e
123129  0  0  0  0  0  0  0  0999 V2000
   -4.1454   -0.1163   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.7274   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    2.1963   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    2.4270    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    2.8966   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820    3.1462   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    4.5485    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598    3.2984   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975    2.2726    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    0.9551    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3325    0.6102    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -0.6448   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222   -0.5276   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6716    0.3056   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4708   -1.6331    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0259   -2.9007    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986   -1.2502    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994   -2.2175    1.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246    0.1193    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513    0.7532    2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.6336   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.9440   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.4688   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.9235   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -1.6334   -2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.7304   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.5898   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.9484   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.9332   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -3.1071    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.9610    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.5649    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.1532    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.2146    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.5743    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.7287    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -0.9056    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.4254    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.8441    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -0.2450    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.1010    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.2116    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603   -0.6829    0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253   -0.4442   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884   -0.5453    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4479    1.1102   -1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3166    1.6154    2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6493    0.3440   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0854   -2.2540   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -3.0502    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -3.7439    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.0303    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.6479    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0171    0.8577    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -2.3565   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -2.4053    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.3697    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.9296    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    0.5610   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0321    1.4584   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -0.3299    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.0003    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546   -1.3033   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3404   -1.5505    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    0.1862    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090   -0.8926   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    0.6296   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425    0.7672   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8251   -2.1906    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.344  -0.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.344  -1.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.012  -2.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.682  -1.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.682  -0.254   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.012   0.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.349  -2.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.981  -1.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.981  -0.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.349   0.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.308   0.514   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.308   2.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.981   2.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.349   2.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.764   0.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.660   1.281   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.764   2.516   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.680  -2.565   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.782  -3.900   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.241  -3.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.682   1.281   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.349  -1.024   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.308   3.587   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.308  -1.024   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.242   3.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.212   5.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.749   4.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.779   3.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.286   3.472   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.316   2.326   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.823   2.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.838   0.863   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.086   0.991   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.015  -1.795   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.015  -0.254   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.350   0.514   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.685  -0.254   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.685  -1.795   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.350  -2.565   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.680   0.514   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.350   2.047   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.020   0.514   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.020  -2.565   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.356  -1.795   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.688  -0.498   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.353  -1.268   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.353  -2.812   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.688  -3.584   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.020  -2.812   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.020  -1.268   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.017  -0.498   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.017  -3.582   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.688  -5.125   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.356  -3.579   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.958  -5.068   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7   22                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   21                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   25                                                  
CONECT   18    2   34                                                       
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21   10   22                                                       
CONECT   22    4   21                                                       
CONECT   23   12                                                            
CONECT   24   11                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   45                                                       
CONECT   34   18   35   39                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   34   38                                                       
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   38   44                                                       
CONECT   44   43                                                            
CONECT   45   33   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   54                                                  
CONECT   50   45   49                                                       
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   48                                                            
CONECT   54   49   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0037219
HETATM    1  C1  UNL     1      -4.145  -0.116  -1.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.233   0.727  -0.202  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.671   2.196  -0.320  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.046   2.427   0.174  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.001   2.897  -0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.382   3.146  -0.182  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.370   4.548   0.458  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.260   3.298  -1.413  1.00  0.00           C  
HETATM    9  O1  UNL     1      -7.898   2.273   0.728  1.00  0.00           O  
HETATM   10  C9  UNL     1      -7.966   0.955   0.372  1.00  0.00           C  
HETATM   11  O2  UNL     1      -9.332   0.610   0.393  1.00  0.00           O  
HETATM   12  C10 UNL     1      -9.541  -0.645  -0.160  1.00  0.00           C  
HETATM   13  C11 UNL     1      -9.622  -0.528  -1.666  1.00  0.00           C  
HETATM   14  O3  UNL     1     -10.672   0.306  -2.069  1.00  0.00           O  
HETATM   15  C12 UNL     1      -8.471  -1.633   0.170  1.00  0.00           C  
HETATM   16  O4  UNL     1      -9.026  -2.901   0.229  1.00  0.00           O  
HETATM   17  C13 UNL     1      -7.899  -1.250   1.541  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.999  -2.217   1.933  1.00  0.00           O  
HETATM   19  C14 UNL     1      -7.225   0.119   1.385  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.151   0.753   2.626  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.789   0.634  -0.384  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.262   0.944  -1.766  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.194   0.469  -1.553  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.118  -0.923  -0.984  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.825  -1.633  -2.124  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.055  -1.730  -0.625  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.124  -1.590  -1.684  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.381  -1.948  -1.411  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.850  -1.933  -0.003  1.00  0.00           C  
HETATM   30  O7  UNL     1       3.443  -3.107   0.598  1.00  0.00           O  
HETATM   31  C24 UNL     1       2.196  -2.961   1.138  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.683  -1.565   0.691  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.750  -1.153   1.794  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.308  -0.215   1.394  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.064  -0.574   0.125  1.00  0.00           C  
HETATM   36  C29 UNL     1      -1.947  -1.729   0.523  1.00  0.00           C  
HETATM   37  C30 UNL     1       3.015  -0.906   0.733  1.00  0.00           C  
HETATM   38  C31 UNL     1       3.203   0.425   0.191  1.00  0.00           C  
HETATM   39  C32 UNL     1       4.645   0.844   0.405  1.00  0.00           C  
HETATM   40  C33 UNL     1       5.579  -0.245   0.717  1.00  0.00           C  
HETATM   41  O8  UNL     1       6.854   0.101   0.206  1.00  0.00           O  
HETATM   42  C34 UNL     1       7.812   0.212   1.175  1.00  0.00           C  
HETATM   43  O9  UNL     1       8.860  -0.683   0.997  1.00  0.00           O  
HETATM   44  C35 UNL     1       9.625  -0.444  -0.110  1.00  0.00           C  
HETATM   45  C36 UNL     1      11.088  -0.545   0.281  1.00  0.00           C  
HETATM   46  O10 UNL     1      11.924  -0.310  -0.808  1.00  0.00           O  
HETATM   47  C37 UNL     1       9.317   0.807  -0.855  1.00  0.00           C  
HETATM   48  O11 UNL     1      10.448   1.110  -1.646  1.00  0.00           O  
HETATM   49  C38 UNL     1       9.049   2.000   0.004  1.00  0.00           C  
HETATM   50  O12 UNL     1       8.228   2.877  -0.742  1.00  0.00           O  
HETATM   51  C39 UNL     1       8.360   1.641   1.280  1.00  0.00           C  
HETATM   52  O13 UNL     1       9.317   1.615   2.309  1.00  0.00           O  
HETATM   53  C40 UNL     1       5.274  -1.589   0.165  1.00  0.00           C  
HETATM   54  C41 UNL     1       5.990  -1.792  -1.174  1.00  0.00           C  
HETATM   55  C42 UNL     1       5.896  -2.630   1.108  1.00  0.00           C  
HETATM   56  H1  UNL     1      -5.180   0.340  -1.094  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.855  -0.263  -2.060  1.00  0.00           H  
HETATM   58  H3  UNL     1      -4.344  -1.125  -0.585  1.00  0.00           H  
HETATM   59  H4  UNL     1      -3.449   0.494   0.886  1.00  0.00           H  
HETATM   60  H5  UNL     1      -2.949   2.868   0.167  1.00  0.00           H  
HETATM   61  H6  UNL     1      -3.663   2.439  -1.402  1.00  0.00           H  
HETATM   62  H7  UNL     1      -5.265   2.211   1.192  1.00  0.00           H  
HETATM   63  H8  UNL     1      -5.740   3.115  -1.662  1.00  0.00           H  
HETATM   64  H9  UNL     1      -8.395   5.006   0.376  1.00  0.00           H  
HETATM   65  H10 UNL     1      -6.667   5.162  -0.143  1.00  0.00           H  
HETATM   66  H11 UNL     1      -7.023   4.460   1.488  1.00  0.00           H  
HETATM   67  H12 UNL     1      -9.144   3.941  -1.227  1.00  0.00           H  
HETATM   68  H13 UNL     1      -8.528   2.308  -1.845  1.00  0.00           H  
HETATM   69  H14 UNL     1      -7.643   3.816  -2.177  1.00  0.00           H  
HETATM   70  H15 UNL     1      -7.536   0.719  -0.634  1.00  0.00           H  
HETATM   71  H16 UNL     1     -10.517  -1.065   0.196  1.00  0.00           H  
HETATM   72  H17 UNL     1      -8.664  -0.185  -2.070  1.00  0.00           H  
HETATM   73  H18 UNL     1      -9.794  -1.569  -2.045  1.00  0.00           H  
HETATM   74  H19 UNL     1     -10.448   0.770  -2.916  1.00  0.00           H  
HETATM   75  H20 UNL     1      -7.681  -1.608  -0.610  1.00  0.00           H  
HETATM   76  H21 UNL     1      -8.559  -3.477   0.891  1.00  0.00           H  
HETATM   77  H22 UNL     1      -8.741  -1.157   2.237  1.00  0.00           H  
HETATM   78  H23 UNL     1      -6.482  -2.511   1.124  1.00  0.00           H  
HETATM   79  H24 UNL     1      -6.200  -0.083   1.025  1.00  0.00           H  
HETATM   80  H25 UNL     1      -7.890   1.421   2.714  1.00  0.00           H  
HETATM   81  H26 UNL     1      -1.365   1.522   0.200  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.649   0.344  -2.570  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.216   2.025  -1.983  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.732   0.434  -2.498  1.00  0.00           H  
HETATM   85  H30 UNL     1       0.587   1.150  -0.794  1.00  0.00           H  
HETATM   86  H31 UNL     1      -1.903  -1.614  -2.098  1.00  0.00           H  
HETATM   87  H32 UNL     1      -0.460  -1.254  -3.117  1.00  0.00           H  
HETATM   88  H33 UNL     1      -0.535  -2.726  -2.144  1.00  0.00           H  
HETATM   89  H34 UNL     1       0.740  -2.817  -0.746  1.00  0.00           H  
HETATM   90  H35 UNL     1       1.920  -1.208  -2.670  1.00  0.00           H  
HETATM   91  H36 UNL     1       4.085  -2.254  -2.175  1.00  0.00           H  
HETATM   92  H37 UNL     1       2.175  -3.050   2.241  1.00  0.00           H  
HETATM   93  H38 UNL     1       1.532  -3.744   0.722  1.00  0.00           H  
HETATM   94  H39 UNL     1       0.311  -2.030   2.335  1.00  0.00           H  
HETATM   95  H40 UNL     1       1.378  -0.648   2.559  1.00  0.00           H  
HETATM   96  H41 UNL     1      -1.095  -0.217   2.206  1.00  0.00           H  
HETATM   97  H42 UNL     1       0.017   0.858   1.353  1.00  0.00           H  
HETATM   98  H43 UNL     1      -2.319  -2.357  -0.270  1.00  0.00           H  
HETATM   99  H44 UNL     1      -1.296  -2.405   1.155  1.00  0.00           H  
HETATM  100  H45 UNL     1      -2.719  -1.370   1.234  1.00  0.00           H  
HETATM  101  H46 UNL     1       3.369  -0.930   1.792  1.00  0.00           H  
HETATM  102  H47 UNL     1       3.011   0.561  -0.886  1.00  0.00           H  
HETATM  103  H48 UNL     1       2.496   1.143   0.705  1.00  0.00           H  
HETATM  104  H49 UNL     1       4.636   1.563   1.277  1.00  0.00           H  
HETATM  105  H50 UNL     1       5.032   1.458  -0.447  1.00  0.00           H  
HETATM  106  H51 UNL     1       5.738  -0.330   1.832  1.00  0.00           H  
HETATM  107  H52 UNL     1       7.360   0.000   2.166  1.00  0.00           H  
HETATM  108  H53 UNL     1       9.455  -1.303  -0.823  1.00  0.00           H  
HETATM  109  H54 UNL     1      11.340  -1.550   0.662  1.00  0.00           H  
HETATM  110  H55 UNL     1      11.360   0.186   1.068  1.00  0.00           H  
HETATM  111  H56 UNL     1      12.709  -0.893  -0.842  1.00  0.00           H  
HETATM  112  H57 UNL     1       8.495   0.630  -1.586  1.00  0.00           H  
HETATM  113  H58 UNL     1      10.343   0.767  -2.570  1.00  0.00           H  
HETATM  114  H59 UNL     1       9.972   2.571   0.216  1.00  0.00           H  
HETATM  115  H60 UNL     1       7.602   2.290  -1.261  1.00  0.00           H  
HETATM  116  H61 UNL     1       7.539   2.321   1.503  1.00  0.00           H  
HETATM  117  H62 UNL     1       9.198   2.411   2.860  1.00  0.00           H  
HETATM  118  H63 UNL     1       5.909  -2.839  -1.475  1.00  0.00           H  
HETATM  119  H64 UNL     1       7.081  -1.627  -0.931  1.00  0.00           H  
HETATM  120  H65 UNL     1       5.709  -1.050  -1.920  1.00  0.00           H  
HETATM  121  H66 UNL     1       5.357  -3.594   1.025  1.00  0.00           H  
HETATM  122  H67 UNL     1       6.967  -2.701   0.869  1.00  0.00           H  
HETATM  123  H68 UNL     1       5.825  -2.191   2.132  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   21   59
CONECT    3    4   60   61
CONECT    4    5    5   62
CONECT    5    6   63
CONECT    6    7    8    9
CONECT    7   64   65   66
CONECT    8   67   68   69
CONECT    9   10
CONECT   10   11   19   70
CONECT   11   12
CONECT   12   13   15   71
CONECT   13   14   72   73
CONECT   14   74
CONECT   15   16   17   75
CONECT   16   76
CONECT   17   18   19   77
CONECT   18   78
CONECT   19   20   79
CONECT   20   80
CONECT   21   22   35   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   26   35
CONECT   25   86   87   88
CONECT   26   27   32   89
CONECT   27   28   28   90
CONECT   28   29   91
CONECT   29   30   37   53
CONECT   30   31
CONECT   31   32   92   93
CONECT   32   33   37
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36
CONECT   36   98   99  100
CONECT   37   38  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41   53  106
CONECT   41   42
CONECT   42   43   51  107
CONECT   43   44
CONECT   44   45   47  108
CONECT   45   46  109  110
CONECT   46  111
CONECT   47   48   49  112
CONECT   48  113
CONECT   49   50   51  114
CONECT   50  115
CONECT   51   52  116
CONECT   52  117
CONECT   53   54   55
CONECT   54  118  119  120
CONECT   55  121  122  123
END

HMDB0037219
     RDKit          3D
Goyaglycoside e
123129  0  0  0  0  0  0  0  0999 V2000
   -4.1454   -0.1163   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.7274   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    2.1963   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    2.4270    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    2.8966   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820    3.1462   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    4.5485    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598    3.2984   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975    2.2726    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    0.9551    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3325    0.6102    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -0.6448   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222   -0.5276   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6716    0.3056   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4708   -1.6331    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0259   -2.9007    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986   -1.2502    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994   -2.2175    1.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246    0.1193    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513    0.7532    2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.6336   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.9440   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.4688   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.9235   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -1.6334   -2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.7304   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.5898   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.9484   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.9332   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -3.1071    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.9610    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.5649    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.1532    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.2146    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.5743    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.7287    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -0.9056    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.4254    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.8441    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -0.2450    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.1010    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.2116    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603   -0.6829    0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253   -0.4442   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884   -0.5453    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9238   -0.3103   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    0.8072   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479    1.1102   -1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489    2.0001    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    2.8766   -0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    1.6408    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166    1.6154    2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.5893    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.7922   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959   -2.6298    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802    0.3401   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -0.2625   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -1.1250   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.4937    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    2.8681    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    2.4394   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    2.2113    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    3.1149   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3951    5.0056    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    5.1620   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    4.4603    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435    3.9412   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5281    2.3078   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432    3.8164   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    0.7194   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5175   -1.0653    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6639   -0.1849   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7938   -1.5690   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482    0.7705   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6812   -1.6082   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5594   -3.4769    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7407   -1.1568    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818   -2.5107    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -0.0835    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    1.4208    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.5218    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.3440   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    2.0246   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.4342   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    1.1500   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.6143   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -1.2541   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.7261   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.8168   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -1.2078   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -2.2540   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -3.0502    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -3.7439    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.0303    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.6479    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.2168    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.8577    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3686   -0.9296    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4964    1.1434    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    1.5632    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    1.4584   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -0.3299    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.0003    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546   -1.3033   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3404   -1.5505    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    0.1862    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090   -0.8926   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    0.6296   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425    0.7672   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    2.5708    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    2.2897   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    2.3210    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978    2.4112    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -2.8389   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   -1.6267   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -1.0503   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -3.5936    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -2.7009    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251   -2.1906    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₆₈O₁₃

Average Molecular Weight

780.9815

Monoisotopic Molecular Weight

780.465992262

IUPAC Name

2-(hydroxymethyl)-6-{[(3E)-2-methyl-6-(5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)hept-3-en-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

333333-12-3

SMILES

CC(C\C=C\C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C

InChI Identifier

InChI=1S/C42H68O13/c1-22(9-8-14-37(2,3)55-36-34(50)32(48)30(46)25(20-44)53-36)23-12-15-40(7)26-13-16-42-27(41(26,21-51-42)18-17-39(23,40)6)10-11-28(38(42,4)5)54-35-33(49)31(47)29(45)24(19-43)52-35/h8,13-14,16,22-36,43-50H,9-12,15,17-21H2,1-7H3/b14-8+

InChI Key

IZECUWXXDNFCRQ-RIYZIHGNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0037219)
Cell membrane (HMDB: HMDB0037219)

Biofluid or Excreta

Urine (HMDB: HMDB0037219)

Tissue substructure

Hepatic tissue (HMDB: HMDB0037219)

Cellular substructure

Extracellular (HMDB: HMDB0037219)
Membrane (HMDB: HMDB0037219)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037219)

Source

Endogenous

Endogenous (HMDB: HMDB0037219)

Plant

Plant (HMDB: HMDB0037219)

Animal

Animal (HMDB: HMDB0037219)

Exogenous

Food

Food (HMDB: HMDB0037219)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037219)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037219)

Cellular process

Cell signaling (HMDB: HMDB0037219)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037219)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037219)

Nutrient

Nutrient (HMDB: HMDB0037219)

Molecular messenger

Signaling molecule (HMDB: HMDB0037219)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037219)

Emulsifier (HMDB: HMDB0037219)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	2.8	ALOGPS
logP	1.94	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	201.41 m³·mol⁻¹	ChemAxon
Polarizability	86.96 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
DeepCCS	[M-2H]-	308.584	30932474
DeepCCS	[M+Na]+	283.098	30932474
AllCCS	[M+H]+	277.2	32859911
AllCCS	[M+H-H2O]+	276.9	32859911
AllCCS	[M+NH4]+	277.4	32859911
AllCCS	[M+Na]+	277.5	32859911
AllCCS	[M-H]-	241.2	32859911
AllCCS	[M+Na-2H]-	247.1	32859911
AllCCS	[M+HCOO]-	253.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Goyaglycoside e	CC(C\C=C\C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C	3911.4	Standard polar	33892256
Goyaglycoside e	CC(C\C=C\C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C	4958.5	Standard non polar	33892256
Goyaglycoside e	CC(C\C=C\C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C	5753.5	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 - Goyaglycoside e GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside e 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 - Goyaglycoside e 10V, Positive-QTOF	splash10-0uxr-0000219300-53509b05aec0e80243a1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 20V, Positive-QTOF	splash10-0pb9-0100906000-2e7cfd4796daafe3cc2d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 40V, Positive-QTOF	splash10-0a4i-1212904000-406ea46402b3e01459e6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 10V, Negative-QTOF	splash10-00os-0200257900-ace7f70278951573c2f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 20V, Negative-QTOF	splash10-014j-1400789400-b9425ba7d12cff5aed92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 40V, Negative-QTOF	splash10-1001-3200922000-ed34534502c87e1c8245	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 10V, Positive-QTOF	splash10-0a59-0910212300-8e527765550158bacbf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 20V, Positive-QTOF	splash10-0c00-1900301100-daffc51d1036c818e92a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 40V, Positive-QTOF	splash10-000x-9708726500-17643c9d453882825aff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 10V, Negative-QTOF	splash10-004i-0000003900-82f43e85c9c6505d8e67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 20V, Negative-QTOF	splash10-0aor-9800003600-a33952eba5824b8a47e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside e 40V, Negative-QTOF	splash10-0a4i-9200122000-54ccd9d74cdad7bcec20	2021-09-23	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

FDB016226

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752164

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Goyaglycoside e (HMDB0037219)

MOL for HMDB0037219 (Goyaglycoside e)

3D MOL for HMDB0037219 (Goyaglycoside e)

3D SDF for HMDB0037219 (Goyaglycoside e)

3D-SDF for HMDB0037219 (Goyaglycoside e)

PDB for HMDB0037219 (Goyaglycoside e)

3D PDB for HMDB0037219 (Goyaglycoside e)

SMILES for HMDB0037219 (Goyaglycoside e)

INCHI for HMDB0037219 (Goyaglycoside e)

Structure for HMDB0037219 (Goyaglycoside e)

3D Structure for HMDB0037219 (Goyaglycoside e)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra