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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:38:45 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038349

Secondary Accession Numbers

HMDB38349

Metabolite Identification

Common Name

Goyaglycoside c

Description

Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester 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 05061310242D          

 47 52  0  0  0  0            999 V2000
   -2.9961    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    2.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    0.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    2.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -2.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -2.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560   -2.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -3.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -2.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -1.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560    3.1214    0.0000 C   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
 26 47  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

HMDB0038349
     RDKit          3D
Goyaglycoside c
109114  0  0  0  0  0  0  0  0999 V2000
    0.9703    2.2844    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.3150    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.4179   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.5949   -0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -0.6865   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.0566   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.4897   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -1.9150   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.9820    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -1.1398    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -1.0449    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.9536    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -3.3149    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.3660    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147   -1.9172    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -3.3420    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -1.0885    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    0.3182    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    1.2659   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    2.7184    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.2293    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385    3.4535   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    3.0636    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7096    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.3353   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -1.1132   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -2.0827   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -3.4611   -1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -1.4325    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.7935    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.1342    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.8519    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127    0.3291    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854    0.1161    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876    0.7861   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319    1.9425   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1073    2.9250   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804    4.1332   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240    2.6385    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    2.9071    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    1.9368    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    2.2437    2.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    0.4593    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7794   -0.3319    2.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.8318   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142    0.3577   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -2.0610   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    3.0010    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.8159   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.8471   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.6494   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -0.9774   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5307   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -2.9295   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.3561    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.1142    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    0.0020    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -1.3515    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -3.5566    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -3.2827    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -4.1294    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.2590    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -1.7572    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -3.7669   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -4.0360    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -3.4892    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -1.2692   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -1.5373    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    0.5996    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    0.9479   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    4.3374    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    2.9965   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.8929    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    4.3933   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    2.8394   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    3.7208   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657    2.9721    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955    1.6254    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    3.2209    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -0.4317   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.1961   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.3429   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -0.0516   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -3.7000   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -3.3678   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -4.2529   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -2.5082    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.3223    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -1.1066    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.5605    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.2226    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -1.6608    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620   -0.9665    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7103    1.7873   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093    2.5384   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0302    3.1221   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5281    4.0661   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523    3.6652    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2398    2.2058    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.2382    3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    2.5926    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617    0.3277    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146   -1.2450    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.7173   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    0.0714   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.2281   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.8158   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -1.8509   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -2.5412   -2.0794 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
 23 24  1  0
 14 25  1  0
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M  END


  Mrv0541 05061310242D          

 47 52  0  0  0  0            999 V2000
   -2.9961    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5697    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3501    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2790    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7104    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1417    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8560   -2.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -3.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2020   -1.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560    3.1214    0.0000 C   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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 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
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 26 47  1  0  0  0  0
 31 36  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 38 42  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>
HMDB0038349

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+

> <INCHI_KEY>
JYKQEJLWLRMCRC-MHWRWJLKSA-N

> <FORMULA>
C38H62O9

> <MOLECULAR_WEIGHT>
662.8935

> <EXACT_MASS>
662.439383582

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
76.48197689673637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.629126030666665

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200084385910614

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210546757624025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354408589

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
179.53390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038349
     RDKit          3D
Goyaglycoside c
109114  0  0  0  0  0  0  0  0999 V2000
    0.9703    2.2844    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.3150    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.4179   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.5949   -0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -0.6865   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.0566   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.4897   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -1.9150   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.9820    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -1.1398    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -1.0449    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.9536    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -3.3149    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.3660    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147   -1.9172    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -3.3420    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -1.0885    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    0.3182    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    1.2659   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    2.7184    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.2293    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385    3.4535   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    3.0636    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7096    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.3353   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -1.1132   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -2.0827   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -3.4611   -1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -1.4325    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.7935    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.1342    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.8519    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127    0.3291    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854    0.1161    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876    0.7861   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319    1.9425   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1073    2.9250   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804    4.1332   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240    2.6385    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    2.9071    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    1.9368    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    2.2437    2.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    0.4593    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7794   -0.3319    2.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.8318   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142    0.3577   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -2.0610   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    3.0010    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.8159   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.8471   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.6494   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -0.9774   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5307   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -2.9295   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.3561    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.1142    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    0.0020    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -1.3515    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -3.5566    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -3.2827    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -4.1294    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.2590    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -1.7572    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -3.7669   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -4.0360    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -3.4892    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -1.2692   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -1.5373    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    0.5996    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    0.9479   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    4.3374    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    2.9965   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.8929    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    4.3933   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    2.8394   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    3.7208   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657    2.9721    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955    1.6254    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    3.2209    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -0.4317   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.1961   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.3429   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2398    2.2058    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2236    2.5926    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617    0.3277    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146   -1.2450    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.7173   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    0.0714   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.2281   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.8158   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -1.8509   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -2.5412   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.593   1.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.593   0.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.259  -0.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.929   0.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.929   1.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.259   2.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.595  -0.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.264   0.021   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.264   1.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.595   2.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.063   2.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.063   3.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.264   4.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.595   3.864   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.520   1.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.417   3.098   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.520   4.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.918   5.824   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.829   6.913   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.254   6.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.590   5.824   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.926   6.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.262   5.824   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.262   4.283   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.598   6.595   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.598   5.053   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.225   5.398   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.063   0.789   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.030  -2.086   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.170  -1.839   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.929  -0.750   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.035   1.284   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.929   3.098   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.982   4.222   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.481   3.872   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.929  -2.291   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.259  -3.065   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.259  -4.604   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.929  -5.372   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.593  -4.604   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.593  -3.065   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.595  -5.372   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.931  -4.604   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.929  -6.913   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.259  -5.372   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.110  -3.463   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.931   5.827   0.000  0.00  0.00           C+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   47                                                       
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                                                            
CONECT   47   26                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0038349
HETATM    1  C1  UNL     1       0.970   2.284   0.245  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.131   1.315   0.764  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.305   0.418  -0.211  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.696   0.595  -0.432  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.123  -0.686  -0.776  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.436  -1.057  -2.018  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.180  -1.490  -2.085  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.460  -1.915  -0.797  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.083  -0.982   0.247  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.590  -1.140   1.565  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.056  -1.045   1.424  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.686  -1.954   0.391  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.725  -3.315   1.038  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.013  -1.366   0.048  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.215  -1.917   0.690  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.562  -3.342   0.483  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.415  -1.088   0.292  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.333   0.318   0.675  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.380   1.266  -0.248  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.303   2.718   0.048  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.883   3.229   0.065  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.038   3.453  -1.054  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.899   3.064   1.243  1.00  0.00           O  
HETATM   24  C21 UNL     1       8.264   2.710   1.211  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.071  -1.335  -1.464  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.613  -1.113  -1.809  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.918  -2.083  -0.878  1.00  0.00           C  
HETATM   28  C25 UNL     1       2.141  -3.461  -1.527  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.546  -1.432   0.441  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.169  -0.794   1.638  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.627  -1.134   1.637  1.00  0.00           C  
HETATM   32  C29 UNL     1      -4.368  -0.852   0.388  1.00  0.00           C  
HETATM   33  O4  UNL     1      -5.113   0.329   0.577  1.00  0.00           O  
HETATM   34  C30 UNL     1      -6.485   0.116   0.548  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.988   0.786  -0.527  1.00  0.00           O  
HETATM   36  C31 UNL     1      -7.632   1.942  -0.366  1.00  0.00           C  
HETATM   37  C32 UNL     1      -7.107   2.925  -1.430  1.00  0.00           C  
HETATM   38  O6  UNL     1      -7.780   4.133  -1.262  1.00  0.00           O  
HETATM   39  C33 UNL     1      -7.624   2.638   0.924  1.00  0.00           C  
HETATM   40  O7  UNL     1      -8.936   2.907   1.387  1.00  0.00           O  
HETATM   41  C34 UNL     1      -6.926   1.937   2.059  1.00  0.00           C  
HETATM   42  O8  UNL     1      -5.576   2.244   2.111  1.00  0.00           O  
HETATM   43  C35 UNL     1      -7.176   0.459   1.848  1.00  0.00           C  
HETATM   44  O9  UNL     1      -6.779  -0.332   2.883  1.00  0.00           O  
HETATM   45  C36 UNL     1      -3.589  -0.832  -0.881  1.00  0.00           C  
HETATM   46  C37 UNL     1      -4.114   0.358  -1.699  1.00  0.00           C  
HETATM   47  C38 UNL     1      -3.884  -2.061  -1.729  1.00  0.00           C  
HETATM   48  H1  UNL     1       1.320   3.001   1.014  1.00  0.00           H  
HETATM   49  H2  UNL     1       1.881   1.816  -0.174  1.00  0.00           H  
HETATM   50  H3  UNL     1       0.506   2.847  -0.601  1.00  0.00           H  
HETATM   51  H4  UNL     1       0.123   0.649  -1.219  1.00  0.00           H  
HETATM   52  H5  UNL     1      -1.974  -0.977  -2.951  1.00  0.00           H  
HETATM   53  H6  UNL     1       0.350  -1.531  -3.030  1.00  0.00           H  
HETATM   54  H7  UNL     1       0.006  -2.930  -0.582  1.00  0.00           H  
HETATM   55  H8  UNL     1       0.245  -0.356   2.239  1.00  0.00           H  
HETATM   56  H9  UNL     1       0.267  -2.114   1.998  1.00  0.00           H  
HETATM   57  H10 UNL     1       2.394   0.002   1.302  1.00  0.00           H  
HETATM   58  H11 UNL     1       2.504  -1.351   2.418  1.00  0.00           H  
HETATM   59  H12 UNL     1       1.632  -3.557   1.235  1.00  0.00           H  
HETATM   60  H13 UNL     1       3.153  -3.283   2.063  1.00  0.00           H  
HETATM   61  H14 UNL     1       3.062  -4.129   0.404  1.00  0.00           H  
HETATM   62  H15 UNL     1       4.027  -0.259   0.316  1.00  0.00           H  
HETATM   63  H16 UNL     1       5.107  -1.757   1.794  1.00  0.00           H  
HETATM   64  H17 UNL     1       5.233  -3.767  -0.503  1.00  0.00           H  
HETATM   65  H18 UNL     1       5.274  -4.036   1.298  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.690  -3.489   0.428  1.00  0.00           H  
HETATM   67  H20 UNL     1       6.618  -1.269  -0.766  1.00  0.00           H  
HETATM   68  H21 UNL     1       7.288  -1.537   0.851  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.233   0.600   1.714  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.481   0.948  -1.282  1.00  0.00           H  
HETATM   71  H24 UNL     1       4.941   4.337   0.121  1.00  0.00           H  
HETATM   72  H25 UNL     1       4.342   2.996  -0.874  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.336   2.893   0.971  1.00  0.00           H  
HETATM   74  H27 UNL     1       7.511   4.393  -0.676  1.00  0.00           H  
HETATM   75  H28 UNL     1       7.876   2.839  -1.468  1.00  0.00           H  
HETATM   76  H29 UNL     1       6.364   3.721  -1.898  1.00  0.00           H  
HETATM   77  H30 UNL     1       8.766   2.972   2.149  1.00  0.00           H  
HETATM   78  H31 UNL     1       8.395   1.625   1.053  1.00  0.00           H  
HETATM   79  H32 UNL     1       8.799   3.221   0.384  1.00  0.00           H  
HETATM   80  H33 UNL     1       4.611  -0.432  -1.852  1.00  0.00           H  
HETATM   81  H34 UNL     1       4.527  -2.196  -1.923  1.00  0.00           H  
HETATM   82  H35 UNL     1       2.404  -1.343  -2.876  1.00  0.00           H  
HETATM   83  H36 UNL     1       2.401  -0.052  -1.569  1.00  0.00           H  
HETATM   84  H37 UNL     1       3.174  -3.700  -1.711  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.645  -3.368  -2.535  1.00  0.00           H  
HETATM   86  H39 UNL     1       1.598  -4.253  -1.006  1.00  0.00           H  
HETATM   87  H40 UNL     1      -1.660  -2.508   0.362  1.00  0.00           H  
HETATM   88  H41 UNL     1      -2.074   0.322   1.495  1.00  0.00           H  
HETATM   89  H42 UNL     1      -1.746  -1.107   2.600  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.072  -0.560   2.503  1.00  0.00           H  
HETATM   91  H44 UNL     1      -3.700  -2.223   1.888  1.00  0.00           H  
HETATM   92  H45 UNL     1      -5.151  -1.661   0.270  1.00  0.00           H  
HETATM   93  H46 UNL     1      -6.662  -0.967   0.379  1.00  0.00           H  
HETATM   94  H47 UNL     1      -8.710   1.787  -0.676  1.00  0.00           H  
HETATM   95  H48 UNL     1      -7.309   2.538  -2.451  1.00  0.00           H  
HETATM   96  H49 UNL     1      -6.030   3.122  -1.258  1.00  0.00           H  
HETATM   97  H50 UNL     1      -8.528   4.066  -0.636  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.152   3.665   0.870  1.00  0.00           H  
HETATM   99  H52 UNL     1      -9.240   2.206   2.015  1.00  0.00           H  
HETATM  100  H53 UNL     1      -7.371   2.238   3.029  1.00  0.00           H  
HETATM  101  H54 UNL     1      -5.224   2.593   1.256  1.00  0.00           H  
HETATM  102  H55 UNL     1      -8.262   0.328   1.667  1.00  0.00           H  
HETATM  103  H56 UNL     1      -7.115  -1.245   2.725  1.00  0.00           H  
HETATM  104  H57 UNL     1      -3.349   0.717  -2.417  1.00  0.00           H  
HETATM  105  H58 UNL     1      -5.000   0.071  -2.302  1.00  0.00           H  
HETATM  106  H59 UNL     1      -4.321   1.228  -1.025  1.00  0.00           H  
HETATM  107  H60 UNL     1      -4.338  -2.816  -1.021  1.00  0.00           H  
HETATM  108  H61 UNL     1      -4.574  -1.851  -2.563  1.00  0.00           H  
HETATM  109  H62 UNL     1      -2.948  -2.541  -2.079  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    9   51
CONECT    4    5
CONECT    5    6   29   45
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9   27   54
CONECT    9   10   29
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   14   27
CONECT   13   59   60   61
CONECT   14   15   25   62
CONECT   15   16   17   63
CONECT   16   64   65   66
CONECT   17   18   67   68
CONECT   18   19   19   69
CONECT   19   20   70
CONECT   20   21   22   23
CONECT   21   71   72   73
CONECT   22   74   75   76
CONECT   23   24
CONECT   24   77   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28
CONECT   28   84   85   86
CONECT   29   30   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   45   92
CONECT   33   34
CONECT   34   35   43   93
CONECT   35   36
CONECT   36   37   39   94
CONECT   37   38   95   96
CONECT   38   97
CONECT   39   40   41   98
CONECT   40   99
CONECT   41   42   43  100
CONECT   42  101
CONECT   43   44  102
CONECT   44  103
CONECT   45   46   47
CONECT   46  104  105  106
CONECT   47  107  108  109
END

HMDB0038349
     RDKit          3D
Goyaglycoside c
109114  0  0  0  0  0  0  0  0999 V2000
    0.9703    2.2844    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.3150    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.4179   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.5949   -0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -0.6865   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.0566   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.4897   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -1.9150   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.9820    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -1.1398    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -1.0449    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.9536    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -3.3149    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.3660    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147   -1.9172    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -3.3420    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -1.0885    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    0.3182    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    1.2659   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    2.7184    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.2293    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385    3.4535   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    3.0636    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7096    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.3353   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -1.1132   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -2.0827   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -3.4611   -1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -1.4325    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.7935    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.1342    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.8519    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127    0.3291    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854    0.1161    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876    0.7861   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319    1.9425   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1073    2.9250   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804    4.1332   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240    2.6385    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    2.9071    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    1.9368    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    2.2437    2.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    0.4593    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7794   -0.3319    2.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.8318   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142    0.3577   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -2.0610   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    3.0010    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.8159   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.8471   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.6494   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -0.9774   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5307   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -2.9295   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.3561    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.1142    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    0.0020    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -1.3515    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -3.5566    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -3.2827    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -4.1294    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.2590    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -1.7572    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -3.7669   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -4.0360    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -3.4892    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -1.2692   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -1.5373    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    0.5996    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    0.9479   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    4.3374    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    2.9965   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.8929    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    4.3933   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    2.8394   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    3.7208   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657    2.9721    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955    1.6254    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    3.2209    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -0.4317   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.1961   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.3429   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -0.0516   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -3.7000   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -3.3678   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -4.2529   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -2.5082    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.3223    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -1.1066    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.5605    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.2226    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -1.6608    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620   -0.9665    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7103    1.7873   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093    2.5384   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0302    3.1221   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5281    4.0661   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523    3.6652    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2398    2.2058    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.2382    3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    2.5926    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617    0.3277    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146   -1.2450    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.7173   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    0.0714   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.2281   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.8158   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -1.8509   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -2.5412   -2.0794 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
 23 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9 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
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
  9  3  1  0
 27 12  1  0
 43 34  1  0
 29  5  1  0
 45  5  1  0
 27  8  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  0
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 34 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 42101  1  0
 43102  1  0
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 46105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quillaate 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester	Generator
Goyaglycoside-c	HMDB

Chemical Formula

C₃₈H₆₂O₉

Average Molecular Weight

662.8935

Monoisotopic Molecular Weight

662.439383582

IUPAC Name

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

Traditional Name

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

CAS Registry Number

333332-49-3

SMILES

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

InChI Identifier

InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+

InChI Key

JYKQEJLWLRMCRC-MHWRWJLKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Fatty acyl
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

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	0.0028 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.63	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.53 m³·mol⁻¹	ChemAxon
Polarizability	76.48 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]+	249.033	31661259
DarkChem	[M-H]-	239.051	31661259
DeepCCS	[M-2H]-	286.238	30932474
DeepCCS	[M+Na]+	261.343	30932474
AllCCS	[M+H]+	258.3	32859911
AllCCS	[M+H-H2O]+	257.6	32859911
AllCCS	[M+NH4]+	259.0	32859911
AllCCS	[M+Na]+	259.2	32859911
AllCCS	[M-H]-	230.7	32859911
AllCCS	[M+Na-2H]-	235.7	32859911
AllCCS	[M+HCOO]-	241.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Goyaglycoside c	COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	3507.1	Standard polar	33892256
Goyaglycoside c	COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	4010.9	Standard non polar	33892256
Goyaglycoside c	COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C	4628.7	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 c GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-4310119000-88cf1060635ea887b8aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goyaglycoside c GC-MS (TBDMS_2_6) - 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 c 10V, Positive-QTOF	splash10-0w30-0100659000-b97cc12df0ccf09278fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 20V, Positive-QTOF	splash10-0uxr-1201930000-5482c0135c5c8162b632	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 40V, Positive-QTOF	splash10-0uxu-2222910000-910f2a386d30d1fd21e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 10V, Negative-QTOF	splash10-03dj-1100609000-93291694aea7c65884ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 20V, Negative-QTOF	splash10-000t-1100902000-0acf8d751895d88ae002	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 40V, Negative-QTOF	splash10-00lb-2001900000-8d9e704687728dd13f3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 10V, Positive-QTOF	splash10-0bt9-1900023000-a619b3e553401ab6a5df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 20V, Positive-QTOF	splash10-0bt9-7902522000-b88957fdaa60082833ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 40V, Positive-QTOF	splash10-096r-5903534000-784db80335f57fd3c5b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 10V, Negative-QTOF	splash10-03di-0000009000-6d1b7f1cd0ff8c71323c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 20V, Negative-QTOF	splash10-0udi-2000029000-f32fbbfcf545c013e9ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goyaglycoside c 40V, Negative-QTOF	splash10-0zg0-6000269000-28fe63ca273146b96c26	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015926

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

131752113

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 c (HMDB0038349)

MOL for HMDB0038349 (Goyaglycoside c)

3D MOL for HMDB0038349 (Goyaglycoside c)

3D SDF for HMDB0038349 (Goyaglycoside c)

3D-SDF for HMDB0038349 (Goyaglycoside c)

PDB for HMDB0038349 (Goyaglycoside c)

3D PDB for HMDB0038349 (Goyaglycoside c)

SMILES for HMDB0038349 (Goyaglycoside c)

INCHI for HMDB0038349 (Goyaglycoside c)

Structure for HMDB0038349 (Goyaglycoside c)

3D Structure for HMDB0038349 (Goyaglycoside c)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra