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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:38:40 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038348

Secondary Accession Numbers

HMDB38348

Metabolite Identification

Common Name

Goyaglycoside a

Description

Goyaglycoside a 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 a 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 02241208152D          

 46 51  0  0  0  0            999 V2000
   -2.6406    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    2.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -1.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -3.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -1.8563    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 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  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 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0038348
     RDKit          3D
Goyaglycoside a
106111  0  0  0  0  0  0  0  0999 V2000
    1.0442    2.0802    3.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.2735    2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.3823    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    1.9555    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.4648    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.3851   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.3621   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.0645   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    0.4835    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -0.7401    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.4585    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.1048   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -1.3708   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.4249   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.3998   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.8651    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.3101   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   -0.5142   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522   -0.0993    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150   -0.9458    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633   -0.0842    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534   -1.9446    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -1.6690   -0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    1.7756   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    2.2917   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.0666   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    0.9427   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.0859    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.8385   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.1608   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.2731   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.5326   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -0.3595   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316    0.3149   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4745   -0.4417    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3793   -0.7069    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347   -1.3756    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754   -1.6864   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181   -2.6451    0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -2.2731   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346   -3.0148   -2.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -1.1912   -2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032   -0.4300   -2.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.3400    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.9850    1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    2.6875    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.0840    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.9023    3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    2.1427    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    0.6891    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    3.0660   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.2595   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.3809   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.9889    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -1.5674    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.3811    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.2707    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -2.2383   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -1.4296   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -1.5414   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.6535   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -1.3252   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -0.8052    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.9665    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.3327    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489    1.2415   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    0.5681   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254   -1.5141   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    0.8977    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492    0.1500    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402   -0.6058    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7603    0.8833    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1216   -2.0587    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -2.9150    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -1.6174    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -2.3873   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    2.3688   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.7670    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    2.8560   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    3.0410   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.5697   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.0810   -3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.4267   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.3268    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -1.3420   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.7080   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -0.9131   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    0.6507   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -0.6466    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -1.0962   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3971    0.2118   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2563   -1.2963    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180    0.2431    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3747   -1.9428    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6305   -1.5430   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4727   -3.2382    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539   -2.9738   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4725   -3.8999   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -1.7181   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004   -1.0413   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    1.3574    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -0.0882    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    1.5234    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    3.4435    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    2.8299    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    2.8897   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
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  9  3  1  0
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 28  5  1  0
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  3 50  1  0
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 45101  1  0
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 46106  1  0
M  END


  Mrv0541 02241208152D          

 46 51  0  0  0  0            999 V2000
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    1.7082    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3539    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7861    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8459   -1.8563    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 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  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 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 27  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038348

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O9/c1-21(10-9-15-32(2,3)42)22-13-16-35(7)24-14-17-37-25(36(24,31(43-8)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-31,38-42H,10-13,16,18-20H2,1-8H3/b15-9+

> <INCHI_KEY>
VTWHHBJKZZJDQM-OQLLNIDSSA-N

> <FORMULA>
C37H60O9

> <MOLECULAR_WEIGHT>
648.8669

> <EXACT_MASS>
648.423733518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.61346807453103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.9859995269999975

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200084385910614

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21054675762403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5800336962495

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
174.7827

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038348
     RDKit          3D
Goyaglycoside a
106111  0  0  0  0  0  0  0  0999 V2000
    1.0442    2.0802    3.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.2735    2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.3823    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    1.9555    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.4648    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.3851   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.3621   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.0645   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    0.4835    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -0.7401    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.4585    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.1048   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -1.3708   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.4249   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.3998   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.8651    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.3101   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   -0.5142   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522   -0.0993    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150   -0.9458    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633   -0.0842    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534   -1.9446    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -1.6690   -0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    1.7756   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    2.2917   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.0666   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    0.9427   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.0859    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.8385   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.1608   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.2731   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.5326   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -0.3595   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316    0.3149   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4745   -0.4417    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3793   -0.7069    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347   -1.3756    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754   -1.6864   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181   -2.6451    0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -2.2731   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346   -3.0148   -2.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -1.1912   -2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032   -0.4300   -2.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.3400    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.9850    1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    2.6875    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.0840    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.9023    3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    2.1427    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    0.6891    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    3.0660   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.2595   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.3809   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.9889    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -1.5674    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.3811    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.2707    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -2.2383   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -1.4296   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -1.5414   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.6535   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -1.3252   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -0.8052    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.9665    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.3327    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489    1.2415   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    0.5681   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254   -1.5141   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    0.8977    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492    0.1500    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402   -0.6058    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7603    0.8833    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1216   -2.0587    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -2.9150    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -1.6174    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -2.3873   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    2.3688   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.7670    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    2.8560   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    3.0410   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.5697   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.0810   -3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.4267   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.3268    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -1.3420   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.7080   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -0.9131   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    0.6507   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -0.6466    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -1.0962   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3971    0.2118   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2563   -1.2963    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180    0.2431    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3747   -1.9428    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6305   -1.5430   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4727   -3.2382    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539   -2.9738   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4725   -3.8999   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -1.7181   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004   -1.0413   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    1.3574    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -0.0882    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    1.5234    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    3.4435    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    2.8299    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    2.8897   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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      -4.929   1.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.929   0.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.595  -0.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.263   0.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.263   1.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.595   2.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.929  -0.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.402   0.021   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.402   1.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.929   2.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.731   2.331   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.731   3.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.402   4.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.929   3.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.189   1.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.086   3.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.189   4.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.587   5.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.497   6.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   6.599   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.261   5.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.597   6.599   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.934   5.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.934   4.285   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.271   6.599   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.271   5.056   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.893   5.401   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.731   0.789   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.366  -2.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.505  -1.841   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.266  -0.751   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.929   0.789   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.263   3.100   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.757   3.501   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.849   2.411   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.266  -2.293   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.597  -3.067   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.597  -4.606   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.266  -5.375   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.937  -4.606   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.937  -3.067   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.934  -5.378   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.271  -4.606   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.266  -6.917   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.600  -5.378   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.446  -3.465   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   29   30                                             
CONECT    4    3    5    7   32                                             
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   33                                             
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   17   27                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   12                                                            
CONECT   28   11                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    2   36                                                       
CONECT   32    4   33                                                       
CONECT   33   10   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   46                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0038348
HETATM    1  C1  UNL     1       1.044   2.080   3.338  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.622   2.274   2.030  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.330   1.382   1.694  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.615   1.956   1.598  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.187   1.465   0.405  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.712   2.385  -0.627  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.434   2.362  -0.962  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.252   1.064  -0.773  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.118   0.483   0.526  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.657  -0.740   0.907  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.121  -0.458   0.793  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.472  -0.105  -0.608  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.271  -1.371  -1.440  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.862   0.425  -0.813  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.998  -0.400  -0.464  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.211  -0.865   0.914  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.274   0.310  -0.952  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.462  -0.514  -0.608  1.00  0.00           C  
HETATM   19  C17 UNL     1       8.452  -0.099   0.170  1.00  0.00           C  
HETATM   20  C18 UNL     1       9.615  -0.946   0.488  1.00  0.00           C  
HETATM   21  C19 UNL     1      10.763  -0.084   0.952  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.253  -1.945   1.578  1.00  0.00           C  
HETATM   23  O3  UNL     1      10.068  -1.669  -0.633  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.762   1.776  -0.161  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.469   2.292  -0.815  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.682   1.067  -1.165  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.777   0.943  -2.697  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.610   0.086   0.412  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.990  -0.839  -0.620  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.081  -0.161  -1.471  1.00  0.00           C  
HETATM   31  C28 UNL     1      -4.140   0.273  -0.466  1.00  0.00           C  
HETATM   32  O4  UNL     1      -5.317   0.533  -1.123  1.00  0.00           O  
HETATM   33  C29 UNL     1      -6.324  -0.360  -0.832  1.00  0.00           C  
HETATM   34  O5  UNL     1      -7.432   0.315  -0.418  1.00  0.00           O  
HETATM   35  C30 UNL     1      -8.474  -0.442   0.042  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.379  -0.707   1.546  1.00  0.00           C  
HETATM   37  O6  UNL     1      -7.235  -1.376   1.891  1.00  0.00           O  
HETATM   38  C32 UNL     1      -8.775  -1.686  -0.721  1.00  0.00           C  
HETATM   39  O7  UNL     1      -9.218  -2.645   0.220  1.00  0.00           O  
HETATM   40  C33 UNL     1      -7.649  -2.273  -1.490  1.00  0.00           C  
HETATM   41  O8  UNL     1      -8.135  -3.015  -2.565  1.00  0.00           O  
HETATM   42  C34 UNL     1      -6.721  -1.191  -2.059  1.00  0.00           C  
HETATM   43  O9  UNL     1      -7.403  -0.430  -2.986  1.00  0.00           O  
HETATM   44  C35 UNL     1      -3.682   1.340   0.472  1.00  0.00           C  
HETATM   45  C36 UNL     1      -4.015   0.985   1.928  1.00  0.00           C  
HETATM   46  C37 UNL     1      -4.284   2.687   0.215  1.00  0.00           C  
HETATM   47  H1  UNL     1       1.468   1.084   3.547  1.00  0.00           H  
HETATM   48  H2  UNL     1       1.694   2.902   3.701  1.00  0.00           H  
HETATM   49  H3  UNL     1       0.126   2.143   3.992  1.00  0.00           H  
HETATM   50  H4  UNL     1      -0.474   0.689   2.587  1.00  0.00           H  
HETATM   51  H5  UNL     1      -2.419   3.066  -1.089  1.00  0.00           H  
HETATM   52  H6  UNL     1       0.036   3.259  -1.346  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.240   0.381  -1.546  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.388  -0.989   1.961  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.319  -1.567   0.244  1.00  0.00           H  
HETATM   56  H10 UNL     1       2.724  -1.381   1.036  1.00  0.00           H  
HETATM   57  H11 UNL     1       2.412   0.271   1.544  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.543  -2.238  -0.767  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.019  -1.430  -2.255  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.235  -1.541  -1.728  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.928   0.653  -1.923  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.969  -1.325  -1.122  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.319  -0.805   1.174  1.00  0.00           H  
HETATM   64  H18 UNL     1       5.005  -1.967   1.063  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.720  -0.333   1.726  1.00  0.00           H  
HETATM   66  H20 UNL     1       6.349   1.242  -0.331  1.00  0.00           H  
HETATM   67  H21 UNL     1       6.204   0.568  -2.013  1.00  0.00           H  
HETATM   68  H22 UNL     1       7.525  -1.514  -1.017  1.00  0.00           H  
HETATM   69  H23 UNL     1       8.391   0.898   0.578  1.00  0.00           H  
HETATM   70  H24 UNL     1      10.649   0.150   2.045  1.00  0.00           H  
HETATM   71  H25 UNL     1      11.740  -0.606   0.799  1.00  0.00           H  
HETATM   72  H26 UNL     1      10.760   0.883   0.416  1.00  0.00           H  
HETATM   73  H27 UNL     1      10.122  -2.059   2.274  1.00  0.00           H  
HETATM   74  H28 UNL     1       9.039  -2.915   1.110  1.00  0.00           H  
HETATM   75  H29 UNL     1       8.376  -1.617   2.134  1.00  0.00           H  
HETATM   76  H30 UNL     1       9.374  -2.387  -0.769  1.00  0.00           H  
HETATM   77  H31 UNL     1       4.634   2.369  -0.438  1.00  0.00           H  
HETATM   78  H32 UNL     1       3.642   1.767   0.916  1.00  0.00           H  
HETATM   79  H33 UNL     1       2.849   2.856  -1.721  1.00  0.00           H  
HETATM   80  H34 UNL     1       1.961   3.041  -0.222  1.00  0.00           H  
HETATM   81  H35 UNL     1       2.578   1.570  -3.117  1.00  0.00           H  
HETATM   82  H36 UNL     1       1.732  -0.081  -3.051  1.00  0.00           H  
HETATM   83  H37 UNL     1       0.827   1.427  -3.077  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.829  -0.327   1.445  1.00  0.00           H  
HETATM   85  H39 UNL     1      -1.239  -1.342  -1.236  1.00  0.00           H  
HETATM   86  H40 UNL     1      -2.561  -1.708  -0.160  1.00  0.00           H  
HETATM   87  H41 UNL     1      -3.541  -0.913  -2.122  1.00  0.00           H  
HETATM   88  H42 UNL     1      -2.690   0.651  -2.076  1.00  0.00           H  
HETATM   89  H43 UNL     1      -4.325  -0.647   0.164  1.00  0.00           H  
HETATM   90  H44 UNL     1      -5.919  -1.096  -0.109  1.00  0.00           H  
HETATM   91  H45 UNL     1      -9.397   0.212  -0.053  1.00  0.00           H  
HETATM   92  H46 UNL     1      -9.256  -1.296   1.859  1.00  0.00           H  
HETATM   93  H47 UNL     1      -8.418   0.243   2.117  1.00  0.00           H  
HETATM   94  H48 UNL     1      -7.375  -1.943   2.709  1.00  0.00           H  
HETATM   95  H49 UNL     1      -9.630  -1.543  -1.446  1.00  0.00           H  
HETATM   96  H50 UNL     1      -8.473  -3.238   0.494  1.00  0.00           H  
HETATM   97  H51 UNL     1      -7.054  -2.974  -0.865  1.00  0.00           H  
HETATM   98  H52 UNL     1      -8.472  -3.900  -2.315  1.00  0.00           H  
HETATM   99  H53 UNL     1      -5.840  -1.718  -2.467  1.00  0.00           H  
HETATM  100  H54 UNL     1      -7.900  -1.041  -3.570  1.00  0.00           H  
HETATM  101  H55 UNL     1      -5.025   1.357   2.202  1.00  0.00           H  
HETATM  102  H56 UNL     1      -3.869  -0.088   2.123  1.00  0.00           H  
HETATM  103  H57 UNL     1      -3.301   1.523   2.605  1.00  0.00           H  
HETATM  104  H58 UNL     1      -3.559   3.443   0.637  1.00  0.00           H  
HETATM  105  H59 UNL     1      -5.213   2.830   0.839  1.00  0.00           H  
HETATM  106  H60 UNL     1      -4.463   2.890  -0.853  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    9   50
CONECT    4    5
CONECT    5    6   28   44
CONECT    6    7    7   51
CONECT    7    8   52
CONECT    8    9   26   53
CONECT    9   10   28
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   14   26
CONECT   13   58   59   60
CONECT   14   15   24   61
CONECT   15   16   17   62
CONECT   16   63   64   65
CONECT   17   18   66   67
CONECT   18   19   19   68
CONECT   19   20   69
CONECT   20   21   22   23
CONECT   21   70   71   72
CONECT   22   73   74   75
CONECT   23   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27
CONECT   27   81   82   83
CONECT   28   29   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   44   89
CONECT   32   33
CONECT   33   34   42   90
CONECT   34   35
CONECT   35   36   38   91
CONECT   36   37   92   93
CONECT   37   94
CONECT   38   39   40   95
CONECT   39   96
CONECT   40   41   42   97
CONECT   41   98
CONECT   42   43   99
CONECT   43  100
CONECT   44   45   46
CONECT   45  101  102  103
CONECT   46  104  105  106
END

HMDB0038348
     RDKit          3D
Goyaglycoside a
106111  0  0  0  0  0  0  0  0999 V2000
    1.0442    2.0802    3.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.2735    2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.3823    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    1.9555    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.4648    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.3851   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.3621   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.0645   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    0.4835    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -0.7401    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.4585    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.1048   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -1.3708   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.4249   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.3998   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.8651    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.3101   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   -0.5142   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522   -0.0993    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150   -0.9458    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633   -0.0842    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534   -1.9446    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -1.6690   -0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    1.7756   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    2.2917   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.0666   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    0.9427   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.0859    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.8385   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.1608   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.2731   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.5326   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -0.3595   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316    0.3149   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4745   -0.4417    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3793   -0.7069    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347   -1.3756    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754   -1.6864   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181   -2.6451    0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -2.2731   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346   -3.0148   -2.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -1.1912   -2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032   -0.4300   -2.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.3400    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.9850    1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    2.6875    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.0840    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.9023    3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    2.1427    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    0.6891    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    3.0660   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.2595   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.3809   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.9889    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -1.5674    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.3811    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.2707    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -2.2383   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -1.4296   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -1.5414   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.6535   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -1.3252   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -0.8052    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.9665    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.3327    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489    1.2415   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    0.5681   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254   -1.5141   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    0.8977    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492    0.1500    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402   -0.6058    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7603    0.8833    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1216   -2.0587    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -2.9150    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -1.6174    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -2.3873   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    2.3688   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.7670    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    2.8560   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    3.0410   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.5697   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.0810   -3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.4267   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.3268    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -1.3420   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.7080   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -0.9131   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    0.6507   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -0.6466    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -1.0962   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3971    0.2118   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2563   -1.2963    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180    0.2431    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3747   -1.9428    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6305   -1.5430   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4727   -3.2382    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539   -2.9738   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4725   -3.8999   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -1.7181   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004   -1.0413   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    1.3574    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -0.0882    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    1.5234    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    3.4435    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    2.8299    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    2.8897   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 44  1  0
 44 45  1  0
 44 46  1  0
  9  3  1  0
 26 12  1  0
 42 33  1  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  6 51  1  0
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  8 53  1  0
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 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
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 33 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₀O₉

Average Molecular Weight

648.8669

Monoisotopic Molecular Weight

648.423733518

IUPAC Name

2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

333332-41-5

SMILES

COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C

InChI Identifier

InChI=1S/C37H60O9/c1-21(10-9-15-32(2,3)42)22-13-16-35(7)24-14-17-37-25(36(24,31(43-8)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-31,38-42H,10-13,16,18-20H2,1-8H3/b15-9+

InChI Key

VTWHHBJKZZJDQM-OQLLNIDSSA-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

Not Available

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

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	0.005 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.99	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.78 m³·mol⁻¹	ChemAxon
Polarizability	74.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	245.469	31661259
DarkChem	[M-H]-	234.001	31661259
DeepCCS	[M-2H]-	284.327	30932474
DeepCCS	[M+Na]+	259.494	30932474
AllCCS	[M+H]+	253.0	32859911
AllCCS	[M+H-H2O]+	252.2	32859911
AllCCS	[M+NH4]+	253.7	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	229.0	32859911
AllCCS	[M+Na-2H]-	233.8	32859911
AllCCS	[M+HCOO]-	239.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Goyaglycoside a	COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	3524.0	Standard polar	33892256
Goyaglycoside a	COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	4076.8	Standard non polar	33892256
Goyaglycoside a	COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	4620.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Goyaglycoside a,1TMS,isomer #1	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	4819.5	Semi standard non polar	33892256
Goyaglycoside a,1TMS,isomer #2	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C3(C)C	4698.6	Semi standard non polar	33892256
Goyaglycoside a,1TMS,isomer #3	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C3(C)C	4701.9	Semi standard non polar	33892256
Goyaglycoside a,1TMS,isomer #4	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C3(C)C	4666.2	Semi standard non polar	33892256
Goyaglycoside a,1TMS,isomer #5	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C3(C)C	4649.4	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #1	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C3(C)C	4749.1	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #10	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3(C)C	4574.4	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #2	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C3(C)C	4741.4	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #3	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C3(C)C	4705.4	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #4	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C3(C)C	4694.7	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #5	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C3(C)C	4613.4	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #6	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C3(C)C	4583.0	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #7	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C3(C)C	4572.6	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #8	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3(C)C	4578.6	Semi standard non polar	33892256
Goyaglycoside a,2TMS,isomer #9	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3(C)C	4563.8	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #1	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C3(C)C	4652.2	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #10	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3(C)C	4482.5	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #2	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C3(C)C	4630.4	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #3	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C3(C)C	4614.8	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #4	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3(C)C	4611.3	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #5	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3(C)C	4603.1	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #6	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3(C)C	4614.7	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #7	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3(C)C	4505.2	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #8	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3(C)C	4476.0	Semi standard non polar	33892256
Goyaglycoside a,3TMS,isomer #9	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3(C)C	4491.5	Semi standard non polar	33892256
Goyaglycoside a,1TBDMS,isomer #1	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	5023.0	Semi standard non polar	33892256
Goyaglycoside a,1TBDMS,isomer #2	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C3(C)C	4899.0	Semi standard non polar	33892256
Goyaglycoside a,1TBDMS,isomer #3	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3(C)C	4922.6	Semi standard non polar	33892256
Goyaglycoside a,1TBDMS,isomer #4	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3(C)C	4883.1	Semi standard non polar	33892256
Goyaglycoside a,1TBDMS,isomer #5	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3(C)C	4875.6	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #1	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C3(C)C	5146.8	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #10	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C3(C)C	5006.0	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #2	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3(C)C	5150.0	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #3	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3(C)C	5114.1	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #4	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)CCC41C)C2CCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3(C)C	5112.9	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #5	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3(C)C	5021.7	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #6	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3(C)C	4988.7	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #7	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3(C)C	4988.3	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #8	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C3(C)C	5005.8	Semi standard non polar	33892256
Goyaglycoside a,2TBDMS,isomer #9	COC1OC23C=CC4C1(CCC1(C)C(C(C)C/C=C/C(C)(C)O)CCC41C)C2CCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C3(C)C	4994.9	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 a GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5410239000-f5063c19ca5b0487ce5d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside a GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	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 a 10V, Positive-QTOF	splash10-0159-0000916000-de8ac19a479b852c93c2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 20V, Positive-QTOF	splash10-014i-0100901000-60b12a6ff7b6d41281ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 40V, Positive-QTOF	splash10-014i-1111900000-5125c31c6ceb2f64fdc1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 10V, Negative-QTOF	splash10-000b-1100729000-23a1505d4a9d4100dfd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 20V, Negative-QTOF	splash10-00n0-0100901000-63883344a85e55ee830c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 40V, Negative-QTOF	splash10-00n0-2002900000-f7f711ce4675fce0a851	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 10V, Positive-QTOF	splash10-0a4i-2900125000-e665f47f312771cc602e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 20V, Positive-QTOF	splash10-0aor-9802312000-1abfd162ad51af3fcda7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 40V, Positive-QTOF	splash10-066r-9803343000-1f3b70a047f85e56dc1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 10V, Negative-QTOF	splash10-0002-0000029000-3210015ed143b71abe3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 20V, Negative-QTOF	splash10-000i-2000094000-9522b0da584c966bad9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside a 40V, Negative-QTOF	splash10-000i-5000392000-e89fc41ba54d97e78b4d	2021-09-22	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

FDB017683

KNApSAcK ID

C00030424

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

131752339

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 a (HMDB0038348)

MOL for HMDB0038348 (Goyaglycoside a)

3D MOL for HMDB0038348 (Goyaglycoside a)

3D SDF for HMDB0038348 (Goyaglycoside a)

3D-SDF for HMDB0038348 (Goyaglycoside a)

PDB for HMDB0038348 (Goyaglycoside a)

3D PDB for HMDB0038348 (Goyaglycoside a)

SMILES for HMDB0038348 (Goyaglycoside a)

INCHI for HMDB0038348 (Goyaglycoside a)

Structure for HMDB0038348 (Goyaglycoside a)

3D Structure for HMDB0038348 (Goyaglycoside a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra