Hmdb loader

Showing metabocard for Silenoside A (HMDB0034379)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:12:14 UTC
Update Date2022-03-07 02:54:05 UTC
HMDB IDHMDB0034379
Secondary Accession Numbers
  • HMDB34379
Metabolite Identification
Common NameSilenoside A
DescriptionSilenoside A 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. Based on a literature review a small amount of articles have been published on Silenoside A.
Structure
Data?1563862554
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034379 (Silenoside A)


  Mrv0541 05061307462D          

 95105  0  0  0  0            999 V2000
    6.0109   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    4.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0123    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0122    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5640   -1.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7267    2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495   -2.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -3.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    5.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557    5.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -2.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2977    5.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    2.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412    3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833    3.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -1.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7267    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -1.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  9  2  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 32 10  1  0  0  0  0
 33 12  1  0  0  0  0
 34 24  1  0  0  0  0
 35 28  1  0  0  0  0
 36 30  1  0  0  0  0
 37 36  1  0  0  0  0
 38 34  1  0  0  0  0
 40 39  1  0  0  0  0
 42 35  1  0  0  0  0
 43 37  1  0  0  0  0
 44 41  1  0  0  0  0
 46 25  1  0  0  0  0
 46 41  1  0  0  0  0
 47 29  1  0  0  0  0
 47 45  1  0  0  0  0
 48 39  1  0  0  0  0
 49 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 48  1  0  0  0  0
 52 42  1  0  0  0  0
 53 45  1  0  0  0  0
 54 44  1  0  0  0  0
 55 43  1  0  0  0  0
 56 49  1  0  0  0  0
 57 50  1  0  0  0  0
 59  3  1  0  0  0  0
 59  4  1  0  0  0  0
 59 15  1  0  0  0  0
 59 19  1  0  0  0  0
 60  5  1  0  0  0  0
 60 13  1  0  0  0  0
 60 31  1  0  0  0  0
 60 32  1  0  0  0  0
 61  6  1  0  0  0  0
 61 23  1  0  0  0  0
 61 31  1  0  0  0  0
 61 33  1  0  0  0  0
 62  7  1  0  0  0  0
 62 16  1  0  0  0  0
 62 26  1  0  0  0  0
 63  8  1  0  0  0  0
 63 14  1  0  0  0  0
 63 32  1  0  0  0  0
 63 62  1  0  0  0  0
 64 17  1  0  0  0  0
 64 18  1  0  0  0  0
 64 27  1  0  0  0  0
 64 58  1  0  0  0  0
 65 20  1  0  0  0  0
 66 23  2  0  0  0  0
 67 28  1  0  0  0  0
 68 29  1  0  0  0  0
 69 34  1  0  0  0  0
 70 35  1  0  0  0  0
 71 36  1  0  0  0  0
 72 37  1  0  0  0  0
 73 38  1  0  0  0  0
 74 39  1  0  0  0  0
 75 40  1  0  0  0  0
 76 41  1  0  0  0  0
 77 42  1  0  0  0  0
 78 43  1  0  0  0  0
 79 44  1  0  0  0  0
 80 45  1  0  0  0  0
 81 51  2  0  0  0  0
 82 51  1  0  0  0  0
 83 58  2  0  0  0  0
 84 21  1  0  0  0  0
 84 52  1  0  0  0  0
 85 22  1  0  0  0  0
 85 53  1  0  0  0  0
 86 24  1  0  0  0  0
 86 56  1  0  0  0  0
 87 25  1  0  0  0  0
 87 54  1  0  0  0  0
 88 30  1  0  0  0  0
 88 55  1  0  0  0  0
 89 33  1  0  0  0  0
 89 57  1  0  0  0  0
 90 46  1  0  0  0  0
 90 53  1  0  0  0  0
 91 47  1  0  0  0  0
 91 52  1  0  0  0  0
 92 48  1  0  0  0  0
 92 57  1  0  0  0  0
 93 49  1  0  0  0  0
 93 54  1  0  0  0  0
 94 50  1  0  0  0  0
 94 55  1  0  0  0  0
 95 56  1  0  0  0  0
 95 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034379 (Silenoside A)

HMDB0034379
     RDKit          3D
Silenoside A
195205  0  0  0  0  0  0  0  0999 V2000
    0.9589    2.0111   -4.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    2.1428   -4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.7594   -3.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.9035   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.8457   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.5629   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.3162    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -0.6678   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.8437   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -2.0799    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -2.1190    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -1.0418    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -3.4672    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -2.1403    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.8596    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.9048    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.5890    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -0.6072    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.0929    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -0.4424    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055   -1.7903    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9737    0.5398    2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    0.1607    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2389    0.3496    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559   -0.2688    1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4922    0.6382    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7996    0.4399    3.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8924   -0.9063    3.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4503   -1.0591    4.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7465   -0.0673    5.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6579   -2.3231    5.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5652   -1.7786    2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8351   -2.9703    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0023   -1.1649    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3659   -1.7888    0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7826    0.3028    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9155    0.7936   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0210    1.6560   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5870    2.9132   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4746    3.4024   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0544    3.3694   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5868    2.0677   -2.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4436    2.8797   -2.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6992    3.4547   -2.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6378    1.3689   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6168    0.9655   -3.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0777    1.2107   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5913   -0.0490   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223   -0.2887    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1506    0.4662   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405   -1.6883   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512   -2.3668   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.1987    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964   -1.1492   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -0.8861   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.3767   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.9639   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -1.2731   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.7322    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.2856   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -0.4711   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    1.3520   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.1915   -2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    1.5202   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478    1.4035   -1.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    0.3878   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -0.9238   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    0.8039    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.1839    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204    0.2108    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6842    0.2359    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -0.8369    3.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8307   -0.5836    2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.6707    3.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0435   -0.7787    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1266   -0.1069    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1625   -0.8731    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5064   -0.7380   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   -0.3199   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9791    1.0291   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8804    1.8070   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9476    0.7261    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404    0.6890    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3300   -0.6520    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9086   -0.6512    2.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7825   -0.6127    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   -0.0216   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    1.1813    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    1.8092    2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    2.1601   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    2.1584    0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.0155   -3.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    2.1513   -4.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.8072   -4.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.5139   -5.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.3548   -5.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.5041   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    2.9859   -4.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    2.8065   -5.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    2.5287   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.5194   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -2.7514   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -3.0800   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -1.3663    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.3555    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4482    2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -1.4833    3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -4.2329    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -3.5020    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -3.5429    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -2.9760    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -2.3034    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    0.0029    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.3198    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.0658    3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.5909    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    1.0354    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304   -1.6943    3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6205   -2.1535    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -2.5891    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    0.4904    3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.5555    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238   -0.8397    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8216    0.8839    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4401    1.4401    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1867    1.6811    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8240   -1.2689    3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2886   -2.9911    4.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5069   -2.1669    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9569   -3.5968    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1063   -1.3276    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4634   -1.2963   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6057    0.7521    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5093    1.7113    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6991    4.5131   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759    4.0211   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0414    3.8036   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4532    1.8334   -3.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0078    3.0165   -3.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3850    2.8460   -3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7169    0.8105   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4302    0.7676   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9523    1.9136   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2747   -0.7571   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0641   -0.0163   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4188    1.4964   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    0.5210   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7235   -2.1295    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    0.8703   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -2.1741   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962   -1.1324   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -1.8093   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -0.1658   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    1.6940   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    1.3093   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.9727   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -3.0206    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.9864   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -3.4260   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -2.3369   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -0.9671   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.6111   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.7927   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    0.3770   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    0.4817   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097    0.2638   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943   -1.7481   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   -1.0766   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790   -1.0937   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930    1.7219    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8072    1.2881    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869   -0.8940    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919   -1.7976    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702   -1.3237    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4955    1.3540    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3182   -1.8599    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710   -1.9598    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5074   -1.0344   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0017   -0.1912   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8988    1.5226   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7670    2.6032   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    1.4742    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7721   -0.0557    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1265   -1.3878    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7513   -1.5922    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3114   -1.5927    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076    0.9287   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    0.3141    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151    2.4233    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    3.1483   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    2.9109    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    0.1288   -4.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    2.5227   -4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.0266   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.1941   -6.0751 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 24 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 49 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  4 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 75 86  1  0
 86 87  1  0
 68 88  1  0
 88 89  1  0
 88 90  1  0
 90 91  1  0
 62 92  1  0
 92 93  1  0
 92 94  1  0
 94 95  1  0
 94  2  1  0
 15  8  1  0
 58 16  1  0
 90 64  1  0
 61  8  1  0
 86 70  1  0
 56 19  1  0
 84 77  1  0
 53 20  1  0
 36 26  1  0
 47 38  1  0
  1 96  1  0
  1 97  1  0
  1 98  1  0
  2 99  1  0
  4100  1  0
  9101  1  0
  9102  1  0
 10103  1  0
 10104  1  0
 12105  1  0
 12106  1  0
 12107  1  0
 13108  1  0
 13109  1  0
 13110  1  0
 14111  1  0
 14112  1  0
 15113  1  0
 17114  1  0
 18115  1  0
 18116  1  0
 19117  1  0
 21118  1  0
 21119  1  0
 21120  1  0
 22121  1  0
 22122  1  0
 23123  1  0
 23124  1  0
 24125  1  0
 26126  1  0
 28127  1  0
 31128  1  0
 32129  1  0
 33130  1  0
 34131  1  0
 35132  1  0
 36133  1  0
 38134  1  0
 40135  1  0
 41136  1  0
 41137  1  0
 42138  1  0
 43139  1  0
 44140  1  0
 45141  1  0
 46142  1  0
 47143  1  0
 48144  1  0
 50145  1  0
 50146  1  0
 50147  1  0
 51148  1  0
 53149  1  0
 54150  1  0
 54151  1  0
 55152  1  0
 55153  1  0
 57154  1  0
 57155  1  0
 57156  1  0
 59157  1  0
 59158  1  0
 59159  1  0
 60160  1  0
 60161  1  0
 61162  1  0
 61163  1  0
 62164  1  0
 64165  1  0
 66166  1  0
 67167  1  0
 67168  1  0
 67169  1  0
 68170  1  0
 70171  1  0
 72172  1  0
 72173  1  0
 73174  1  0
 74175  1  0
 75176  1  0
 77177  1  0
 79178  1  0
 79179  1  0
 80180  1  0
 81181  1  0
 82182  1  0
 83183  1  0
 84184  1  0
 85185  1  0
 86186  1  0
 87187  1  0
 88188  1  0
 89189  1  0
 90190  1  0
 91191  1  0
 92192  1  0
 93193  1  0
 94194  1  0
 95195  1  0
M  END
Download

3D SDF for HMDB0034379 (Silenoside A)


  Mrv0541 05061307462D          

 95105  0  0  0  0            999 V2000
    6.0109   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    4.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0123    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0122    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5640   -1.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7267    2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495   -2.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -3.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    5.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557    5.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -2.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2977    5.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    2.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412    3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833    3.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -1.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7267    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -1.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  9  2  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 32 10  1  0  0  0  0
 33 12  1  0  0  0  0
 34 24  1  0  0  0  0
 35 28  1  0  0  0  0
 36 30  1  0  0  0  0
 37 36  1  0  0  0  0
 38 34  1  0  0  0  0
 40 39  1  0  0  0  0
 42 35  1  0  0  0  0
 43 37  1  0  0  0  0
 44 41  1  0  0  0  0
 46 25  1  0  0  0  0
 46 41  1  0  0  0  0
 47 29  1  0  0  0  0
 47 45  1  0  0  0  0
 48 39  1  0  0  0  0
 49 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 48  1  0  0  0  0
 52 42  1  0  0  0  0
 53 45  1  0  0  0  0
 54 44  1  0  0  0  0
 55 43  1  0  0  0  0
 56 49  1  0  0  0  0
 57 50  1  0  0  0  0
 59  3  1  0  0  0  0
 59  4  1  0  0  0  0
 59 15  1  0  0  0  0
 59 19  1  0  0  0  0
 60  5  1  0  0  0  0
 60 13  1  0  0  0  0
 60 31  1  0  0  0  0
 60 32  1  0  0  0  0
 61  6  1  0  0  0  0
 61 23  1  0  0  0  0
 61 31  1  0  0  0  0
 61 33  1  0  0  0  0
 62  7  1  0  0  0  0
 62 16  1  0  0  0  0
 62 26  1  0  0  0  0
 63  8  1  0  0  0  0
 63 14  1  0  0  0  0
 63 32  1  0  0  0  0
 63 62  1  0  0  0  0
 64 17  1  0  0  0  0
 64 18  1  0  0  0  0
 64 27  1  0  0  0  0
 64 58  1  0  0  0  0
 65 20  1  0  0  0  0
 66 23  2  0  0  0  0
 67 28  1  0  0  0  0
 68 29  1  0  0  0  0
 69 34  1  0  0  0  0
 70 35  1  0  0  0  0
 71 36  1  0  0  0  0
 72 37  1  0  0  0  0
 73 38  1  0  0  0  0
 74 39  1  0  0  0  0
 75 40  1  0  0  0  0
 76 41  1  0  0  0  0
 77 42  1  0  0  0  0
 78 43  1  0  0  0  0
 79 44  1  0  0  0  0
 80 45  1  0  0  0  0
 81 51  2  0  0  0  0
 82 51  1  0  0  0  0
 83 58  2  0  0  0  0
 84 21  1  0  0  0  0
 84 52  1  0  0  0  0
 85 22  1  0  0  0  0
 85 53  1  0  0  0  0
 86 24  1  0  0  0  0
 86 56  1  0  0  0  0
 87 25  1  0  0  0  0
 87 54  1  0  0  0  0
 88 30  1  0  0  0  0
 88 55  1  0  0  0  0
 89 33  1  0  0  0  0
 89 57  1  0  0  0  0
 90 46  1  0  0  0  0
 90 53  1  0  0  0  0
 91 47  1  0  0  0  0
 91 52  1  0  0  0  0
 92 48  1  0  0  0  0
 92 57  1  0  0  0  0
 93 49  1  0  0  0  0
 93 54  1  0  0  0  0
 94 50  1  0  0  0  0
 94 55  1  0  0  0  0
 95 56  1  0  0  0  0
 95 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034379

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(40(75)39(74)48(92-57)51(81)82)94-55-43(78)37(72)36(71)30(20-65)88-55/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)

> <INCHI_KEY>
WTPMILJLGNKZSN-UHFFFAOYSA-N

> <FORMULA>
C64H100O31

> <MOLECULAR_WEIGHT>
1365.4602

> <EXACT_MASS>
1364.624856482

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
139.66363713664606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.819572186333335

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.725542354567256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3099360728140224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693390105093335

> <JCHEM_POLAR_SURFACE_AREA>
485.65000000000026

> <JCHEM_REFRACTIVITY>
313.7689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034379 (Silenoside A)

HMDB0034379
     RDKit          3D
Silenoside A
195205  0  0  0  0  0  0  0  0999 V2000
    0.9589    2.0111   -4.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    2.1428   -4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.7594   -3.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.9035   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.8457   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.5629   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.3162    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -0.6678   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.8437   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -2.0799    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -2.1190    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -1.0418    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -3.4672    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -2.1403    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.8596    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.9048    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.5890    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -0.6072    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.0929    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -0.4424    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055   -1.7903    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9737    0.5398    2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    0.1607    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2389    0.3496    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559   -0.2688    1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4922    0.6382    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7996    0.4399    3.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8924   -0.9063    3.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4503   -1.0591    4.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7465   -0.0673    5.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6579   -2.3231    5.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5652   -1.7786    2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8351   -2.9703    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0023   -1.1649    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3659   -1.7888    0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7826    0.3028    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9155    0.7936   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0210    1.6560   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5870    2.9132   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4746    3.4024   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0544    3.3694   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5868    2.0677   -2.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4436    2.8797   -2.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6992    3.4547   -2.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6378    1.3689   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6168    0.9655   -3.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0777    1.2107   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5913   -0.0490   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223   -0.2887    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1506    0.4662   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405   -1.6883   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512   -2.3668   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.1987    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964   -1.1492   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -0.8861   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.3767   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.9639   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -1.2731   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.7322    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.2856   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -0.4711   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    1.3520   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.1915   -2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    1.5202   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478    1.4035   -1.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    0.3878   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -0.9238   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    0.8039    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.1839    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204    0.2108    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6842    0.2359    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -0.8369    3.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8307   -0.5836    2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.6707    3.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0435   -0.7787    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1266   -0.1069    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1625   -0.8731    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5064   -0.7380   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   -0.3199   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9791    1.0291   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8804    1.8070   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9476    0.7261    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404    0.6890    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3300   -0.6520    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9086   -0.6512    2.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7825   -0.6127    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   -0.0216   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    1.1813    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    1.8092    2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    2.1601   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    2.1584    0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.0155   -3.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    2.1513   -4.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.8072   -4.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.5139   -5.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.3548   -5.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.5041   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    2.9859   -4.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    2.8065   -5.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    2.5287   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.5194   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -2.7514   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -3.0800   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -1.3663    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.3555    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4482    2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -1.4833    3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -4.2329    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -3.5020    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -3.5429    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -2.9760    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -2.3034    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    0.0029    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.3198    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.0658    3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.5909    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    1.0354    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304   -1.6943    3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6205   -2.1535    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -2.5891    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    0.4904    3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.5555    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238   -0.8397    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8216    0.8839    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4401    1.4401    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1867    1.6811    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8240   -1.2689    3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2886   -2.9911    4.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5069   -2.1669    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9569   -3.5968    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1063   -1.3276    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4634   -1.2963   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6057    0.7521    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5093    1.7113    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6991    4.5131   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759    4.0211   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0414    3.8036   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4532    1.8334   -3.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0078    3.0165   -3.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3850    2.8460   -3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7169    0.8105   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4302    0.7676   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9523    1.9136   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2747   -0.7571   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0641   -0.0163   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4188    1.4964   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    0.5210   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7235   -2.1295    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    0.8703   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -2.1741   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962   -1.1324   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -1.8093   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -0.1658   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    1.6940   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    1.3093   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.9727   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -3.0206    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.9864   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -3.4260   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -2.3369   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -0.9671   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.6111   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.7927   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    0.3770   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    0.4817   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097    0.2638   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943   -1.7481   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   -1.0766   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790   -1.0937   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930    1.7219    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8072    1.2881    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869   -0.8940    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919   -1.7976    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702   -1.3237    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4955    1.3540    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3182   -1.8599    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710   -1.9598    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5074   -1.0344   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0017   -0.1912   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8988    1.5226   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7670    2.6032   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    1.4742    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7721   -0.0557    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1265   -1.3878    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7513   -1.5922    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3114   -1.5927    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076    0.9287   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    0.3141    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151    2.4233    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    3.1483   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    2.9109    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    0.1288   -4.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    2.5227   -4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.0266   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.1941   -6.0751 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 24 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 49 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  4 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 75 86  1  0
 86 87  1  0
 68 88  1  0
 88 89  1  0
 88 90  1  0
 90 91  1  0
 62 92  1  0
 92 93  1  0
 92 94  1  0
 94 95  1  0
 94  2  1  0
 15  8  1  0
 58 16  1  0
 90 64  1  0
 61  8  1  0
 86 70  1  0
 56 19  1  0
 84 77  1  0
 53 20  1  0
 36 26  1  0
 47 38  1  0
  1 96  1  0
  1 97  1  0
  1 98  1  0
  2 99  1  0
  4100  1  0
  9101  1  0
  9102  1  0
 10103  1  0
 10104  1  0
 12105  1  0
 12106  1  0
 12107  1  0
 13108  1  0
 13109  1  0
 13110  1  0
 14111  1  0
 14112  1  0
 15113  1  0
 17114  1  0
 18115  1  0
 18116  1  0
 19117  1  0
 21118  1  0
 21119  1  0
 21120  1  0
 22121  1  0
 22122  1  0
 23123  1  0
 23124  1  0
 24125  1  0
 26126  1  0
 28127  1  0
 31128  1  0
 32129  1  0
 33130  1  0
 34131  1  0
 35132  1  0
 36133  1  0
 38134  1  0
 40135  1  0
 41136  1  0
 41137  1  0
 42138  1  0
 43139  1  0
 44140  1  0
 45141  1  0
 46142  1  0
 47143  1  0
 48144  1  0
 50145  1  0
 50146  1  0
 50147  1  0
 51148  1  0
 53149  1  0
 54150  1  0
 54151  1  0
 55152  1  0
 55153  1  0
 57154  1  0
 57155  1  0
 57156  1  0
 59157  1  0
 59158  1  0
 59159  1  0
 60160  1  0
 60161  1  0
 61162  1  0
 61163  1  0
 62164  1  0
 64165  1  0
 66166  1  0
 67167  1  0
 67168  1  0
 67169  1  0
 68170  1  0
 70171  1  0
 72172  1  0
 72173  1  0
 73174  1  0
 74175  1  0
 75176  1  0
 77177  1  0
 79178  1  0
 79179  1  0
 80180  1  0
 81181  1  0
 82182  1  0
 83183  1  0
 84184  1  0
 85185  1  0
 86186  1  0
 87187  1  0
 88188  1  0
 89189  1  0
 90190  1  0
 91191  1  0
 92192  1  0
 93193  1  0
 94194  1  0
 95195  1  0
M  END
Download

PDB for HMDB0034379 (Silenoside A)

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      11.220  -0.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.555   5.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.896   7.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   7.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.783   2.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127  -2.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.218   0.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.511  -0.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.885   4.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.551   3.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.551  -0.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.450   1.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.116   2.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.885  -0.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.219   5.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.552   1.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.219   4.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.886   2.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.552   5.967   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.786  -2.503   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.557   5.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.223   5.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.106  -2.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.221   0.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.221   5.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.218   3.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.552   4.427   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.891   5.967   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.556   5.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.452  -3.273   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.783  -0.193   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.551   2.117   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.450  -0.193   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.554   1.347   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.891   7.507   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.452  -4.813   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.118  -5.583   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.554   2.887   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.785   1.347   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.785  -0.193   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.888   8.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.557   8.277   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.785  -4.813   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.554   7.507   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.223   8.277   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.221   7.507   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.556   7.507   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.451   2.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.220   3.657   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.451  -0.963   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.451   3.657   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.224   7.507   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.889   7.507   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.554   5.967   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.785  -3.273   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.887   2.887   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.117  -0.193   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.219   2.887   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.886   6.737   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.783   1.347   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.116  -0.963   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.218   2.117   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.885   1.347   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.886   3.657   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.119  -3.273   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.580  -3.590   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      27.225   5.197   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      21.890   5.197   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.888   0.577   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      27.225   8.277   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -12.786  -5.583   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -10.118  -7.123   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      13.888   3.657   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -10.118   2.117   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -10.118  -0.963   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.888   9.817   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      24.557   9.817   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -7.451  -5.583   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      11.220   8.277   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      19.222   9.817   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -6.117   4.427   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -8.785   4.427   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       7.219   1.347   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      23.224   5.967   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      17.889   5.967   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       9.887   1.347   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      13.888   5.197   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -10.118  -2.503   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -4.784  -0.963   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      16.555   8.277   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      21.890   8.277   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -6.117   1.347   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      11.220   5.197   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -7.451  -2.503   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       8.553   3.657   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   59                                                            
CONECT    4   59                                                            
CONECT    5   60                                                            
CONECT    6   61                                                            
CONECT    7   62                                                            
CONECT    8   63                                                            
CONECT    9   10   26                                                       
CONECT   10    9   32                                                       
CONECT   11   14   31                                                       
CONECT   12   13   33                                                       
CONECT   13   12   60                                                       
CONECT   14   11   63                                                       
CONECT   15   17   59                                                       
CONECT   16   18   62                                                       
CONECT   17   15   64                                                       
CONECT   18   16   64                                                       
CONECT   19   27   59                                                       
CONECT   20   30   65                                                       
CONECT   21   28   84                                                       
CONECT   22   29   85                                                       
CONECT   23   61   66                                                       
CONECT   24    1   34   86                                                  
CONECT   25    2   46   87                                                  
CONECT   26    9   27   62                                                  
CONECT   27   19   26   64                                                  
CONECT   28   21   35   67                                                  
CONECT   29   22   47   68                                                  
CONECT   30   20   36   88                                                  
CONECT   31   11   60   61                                                  
CONECT   32   10   60   63                                                  
CONECT   33   12   61   89                                                  
CONECT   34   24   38   69                                                  
CONECT   35   28   42   70                                                  
CONECT   36   30   37   71                                                  
CONECT   37   36   43   72                                                  
CONECT   38   34   49   73                                                  
CONECT   39   40   48   74                                                  
CONECT   40   39   50   75                                                  
CONECT   41   44   46   76                                                  
CONECT   42   35   52   77                                                  
CONECT   43   37   55   78                                                  
CONECT   44   41   54   79                                                  
CONECT   45   47   53   80                                                  
CONECT   46   25   41   90                                                  
CONECT   47   29   45   91                                                  
CONECT   48   39   51   92                                                  
CONECT   49   38   56   93                                                  
CONECT   50   40   57   94                                                  
CONECT   51   48   81   82                                                  
CONECT   52   42   84   91                                                  
CONECT   53   45   85   90                                                  
CONECT   54   44   87   93                                                  
CONECT   55   43   88   94                                                  
CONECT   56   49   86   95                                                  
CONECT   57   50   89   92                                                  
CONECT   58   64   83   95                                                  
CONECT   59    3    4   15   19                                             
CONECT   60    5   13   31   32                                             
CONECT   61    6   23   31   33                                             
CONECT   62    7   16   26   63                                             
CONECT   63    8   14   32   62                                             
CONECT   64   17   18   27   58                                             
CONECT   65   20                                                            
CONECT   66   23                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   51                                                            
CONECT   82   51                                                            
CONECT   83   58                                                            
CONECT   84   21   52                                                       
CONECT   85   22   53                                                       
CONECT   86   24   56                                                       
CONECT   87   25   54                                                       
CONECT   88   30   55                                                       
CONECT   89   33   57                                                       
CONECT   90   46   53                                                       
CONECT   91   47   52                                                       
CONECT   92   48   57                                                       
CONECT   93   49   54                                                       
CONECT   94   50   55                                                       
CONECT   95   56   58                                                       
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END
Download

3D PDB for HMDB0034379 (Silenoside A)

COMPND    HMDB0034379
HETATM    1  C1  UNL     1       0.959   2.011  -4.576  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.412   2.143  -4.227  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.665   2.759  -3.028  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.197   1.904  -2.066  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.362   0.846  -1.746  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.784   0.563  -0.530  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.007   1.316   0.428  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.909  -0.668  -0.465  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.793  -1.844  -0.875  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.892  -2.080   0.136  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.376  -2.119   1.557  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.908  -1.042   2.433  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.750  -3.467   2.204  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.869  -2.140   1.479  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.317  -0.860   0.883  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.152  -0.905   0.957  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.703  -0.589   2.144  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.173  -0.607   2.319  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.931  -0.093   1.111  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.385  -0.442   1.317  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.605  -1.790   1.947  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.974   0.540   2.352  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.410   0.161   2.568  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.239   0.350   1.306  1.00  0.00           C  
HETATM   25  O4  UNL     1      -9.456  -0.269   1.572  1.00  0.00           O  
HETATM   26  C22 UNL     1     -10.492   0.638   1.779  1.00  0.00           C  
HETATM   27  O5  UNL     1     -10.800   0.440   3.163  1.00  0.00           O  
HETATM   28  C23 UNL     1     -10.892  -0.906   3.446  1.00  0.00           C  
HETATM   29  C24 UNL     1     -11.450  -1.059   4.812  1.00  0.00           C  
HETATM   30  O6  UNL     1     -11.746  -0.067   5.517  1.00  0.00           O  
HETATM   31  O7  UNL     1     -11.658  -2.323   5.341  1.00  0.00           O  
HETATM   32  C25 UNL     1     -11.565  -1.779   2.470  1.00  0.00           C  
HETATM   33  O8  UNL     1     -10.835  -2.970   2.238  1.00  0.00           O  
HETATM   34  C26 UNL     1     -12.002  -1.165   1.177  1.00  0.00           C  
HETATM   35  O9  UNL     1     -11.366  -1.789   0.112  1.00  0.00           O  
HETATM   36  C27 UNL     1     -11.783   0.303   1.096  1.00  0.00           C  
HETATM   37  O10 UNL     1     -11.916   0.794  -0.198  1.00  0.00           O  
HETATM   38  C28 UNL     1     -13.021   1.656  -0.286  1.00  0.00           C  
HETATM   39  O11 UNL     1     -12.587   2.913  -0.546  1.00  0.00           O  
HETATM   40  C29 UNL     1     -12.475   3.402  -1.785  1.00  0.00           C  
HETATM   41  C30 UNL     1     -11.054   3.369  -2.367  1.00  0.00           C  
HETATM   42  O12 UNL     1     -10.587   2.068  -2.444  1.00  0.00           O  
HETATM   43  C31 UNL     1     -13.444   2.880  -2.826  1.00  0.00           C  
HETATM   44  O13 UNL     1     -14.699   3.455  -2.736  1.00  0.00           O  
HETATM   45  C32 UNL     1     -13.638   1.369  -2.635  1.00  0.00           C  
HETATM   46  O14 UNL     1     -14.617   0.966  -3.536  1.00  0.00           O  
HETATM   47  C33 UNL     1     -14.078   1.211  -1.221  1.00  0.00           C  
HETATM   48  O15 UNL     1     -14.591  -0.049  -0.939  1.00  0.00           O  
HETATM   49  C34 UNL     1      -7.622  -0.289   0.107  1.00  0.00           C  
HETATM   50  C35 UNL     1      -8.151   0.466  -1.103  1.00  0.00           C  
HETATM   51  C36 UNL     1      -8.140  -1.688  -0.078  1.00  0.00           C  
HETATM   52  O16 UNL     1      -7.951  -2.367  -1.063  1.00  0.00           O  
HETATM   53  C37 UNL     1      -6.132  -0.199   0.055  1.00  0.00           C  
HETATM   54  C38 UNL     1      -5.596  -1.149  -0.960  1.00  0.00           C  
HETATM   55  C39 UNL     1      -4.149  -0.886  -1.299  1.00  0.00           C  
HETATM   56  C40 UNL     1      -3.316  -0.377  -0.191  1.00  0.00           C  
HETATM   57  C41 UNL     1      -2.730   0.964  -0.711  1.00  0.00           C  
HETATM   58  C42 UNL     1      -2.064  -1.273  -0.127  1.00  0.00           C  
HETATM   59  C43 UNL     1      -2.470  -2.732   0.136  1.00  0.00           C  
HETATM   60  C44 UNL     1      -1.343  -1.286  -1.432  1.00  0.00           C  
HETATM   61  C45 UNL     1      -0.111  -0.471  -1.539  1.00  0.00           C  
HETATM   62  C46 UNL     1       4.541   1.352  -2.483  1.00  0.00           C  
HETATM   63  O17 UNL     1       5.591   2.192  -2.165  1.00  0.00           O  
HETATM   64  C47 UNL     1       6.499   1.520  -1.362  1.00  0.00           C  
HETATM   65  O18 UNL     1       7.748   1.404  -1.978  1.00  0.00           O  
HETATM   66  C48 UNL     1       8.439   0.388  -1.344  1.00  0.00           C  
HETATM   67  C49 UNL     1       7.723  -0.924  -1.329  1.00  0.00           C  
HETATM   68  C50 UNL     1       8.752   0.804   0.078  1.00  0.00           C  
HETATM   69  O19 UNL     1       9.442  -0.184   0.730  1.00  0.00           O  
HETATM   70  C51 UNL     1      10.720   0.211   1.164  1.00  0.00           C  
HETATM   71  O20 UNL     1      10.684   0.236   2.529  1.00  0.00           O  
HETATM   72  C52 UNL     1      11.339  -0.837   3.078  1.00  0.00           C  
HETATM   73  C53 UNL     1      12.831  -0.584   2.807  1.00  0.00           C  
HETATM   74  O21 UNL     1      13.186   0.671   3.252  1.00  0.00           O  
HETATM   75  C54 UNL     1      13.043  -0.779   1.322  1.00  0.00           C  
HETATM   76  O22 UNL     1      14.127  -0.107   0.811  1.00  0.00           O  
HETATM   77  C55 UNL     1      15.162  -0.873   0.350  1.00  0.00           C  
HETATM   78  O23 UNL     1      15.506  -0.738  -0.934  1.00  0.00           O  
HETATM   79  C56 UNL     1      16.789  -0.320  -1.149  1.00  0.00           C  
HETATM   80  C57 UNL     1      16.979   1.029  -0.438  1.00  0.00           C  
HETATM   81  O24 UNL     1      15.880   1.807  -0.758  1.00  0.00           O  
HETATM   82  C58 UNL     1      16.948   0.726   1.057  1.00  0.00           C  
HETATM   83  O25 UNL     1      18.240   0.689   1.536  1.00  0.00           O  
HETATM   84  C59 UNL     1      16.330  -0.652   1.274  1.00  0.00           C  
HETATM   85  O26 UNL     1      15.909  -0.651   2.625  1.00  0.00           O  
HETATM   86  C60 UNL     1      11.783  -0.613   0.523  1.00  0.00           C  
HETATM   87  O27 UNL     1      12.125  -0.022  -0.699  1.00  0.00           O  
HETATM   88  C61 UNL     1       7.507   1.181   0.833  1.00  0.00           C  
HETATM   89  O28 UNL     1       7.845   1.809   2.021  1.00  0.00           O  
HETATM   90  C62 UNL     1       6.672   2.160  -0.003  1.00  0.00           C  
HETATM   91  O29 UNL     1       5.406   2.158   0.618  1.00  0.00           O  
HETATM   92  C63 UNL     1       4.546   1.015  -3.980  1.00  0.00           C  
HETATM   93  O30 UNL     1       4.987   2.151  -4.698  1.00  0.00           O  
HETATM   94  C64 UNL     1       3.105   0.807  -4.382  1.00  0.00           C  
HETATM   95  O31 UNL     1       3.088   0.514  -5.755  1.00  0.00           O  
HETATM   96  H1  UNL     1       0.918   1.355  -5.496  1.00  0.00           H  
HETATM   97  H2  UNL     1       0.351   1.504  -3.829  1.00  0.00           H  
HETATM   98  H3  UNL     1       0.533   2.986  -4.901  1.00  0.00           H  
HETATM   99  H4  UNL     1       2.863   2.807  -5.023  1.00  0.00           H  
HETATM  100  H5  UNL     1       3.358   2.529  -1.166  1.00  0.00           H  
HETATM  101  H6  UNL     1       2.298  -1.519  -1.814  1.00  0.00           H  
HETATM  102  H7  UNL     1       1.214  -2.751  -1.126  1.00  0.00           H  
HETATM  103  H8  UNL     1       3.316  -3.080  -0.089  1.00  0.00           H  
HETATM  104  H9  UNL     1       3.733  -1.366   0.012  1.00  0.00           H  
HETATM  105  H10 UNL     1       3.622  -0.356   1.896  1.00  0.00           H  
HETATM  106  H11 UNL     1       2.090  -0.448   2.902  1.00  0.00           H  
HETATM  107  H12 UNL     1       3.501  -1.483   3.255  1.00  0.00           H  
HETATM  108  H13 UNL     1       2.345  -4.233   1.507  1.00  0.00           H  
HETATM  109  H14 UNL     1       2.321  -3.502   3.204  1.00  0.00           H  
HETATM  110  H15 UNL     1       3.855  -3.543   2.177  1.00  0.00           H  
HETATM  111  H16 UNL     1       0.605  -2.976   0.801  1.00  0.00           H  
HETATM  112  H17 UNL     1       0.504  -2.303   2.514  1.00  0.00           H  
HETATM  113  H18 UNL     1       0.655   0.003   1.530  1.00  0.00           H  
HETATM  114  H19 UNL     1      -1.023  -0.320   2.971  1.00  0.00           H  
HETATM  115  H20 UNL     1      -3.375   0.066   3.209  1.00  0.00           H  
HETATM  116  H21 UNL     1      -3.545  -1.591   2.672  1.00  0.00           H  
HETATM  117  H22 UNL     1      -3.920   1.035   1.286  1.00  0.00           H  
HETATM  118  H23 UNL     1      -5.530  -1.694   3.076  1.00  0.00           H  
HETATM  119  H24 UNL     1      -6.621  -2.154   1.783  1.00  0.00           H  
HETATM  120  H25 UNL     1      -4.938  -2.589   1.582  1.00  0.00           H  
HETATM  121  H26 UNL     1      -5.442   0.490   3.302  1.00  0.00           H  
HETATM  122  H27 UNL     1      -5.972   1.556   1.880  1.00  0.00           H  
HETATM  123  H28 UNL     1      -7.524  -0.840   3.022  1.00  0.00           H  
HETATM  124  H29 UNL     1      -7.822   0.884   3.319  1.00  0.00           H  
HETATM  125  H30 UNL     1      -8.440   1.440   1.229  1.00  0.00           H  
HETATM  126  H31 UNL     1     -10.187   1.681   1.696  1.00  0.00           H  
HETATM  127  H32 UNL     1      -9.824  -1.269   3.534  1.00  0.00           H  
HETATM  128  H33 UNL     1     -12.289  -2.991   4.902  1.00  0.00           H  
HETATM  129  H34 UNL     1     -12.507  -2.167   2.968  1.00  0.00           H  
HETATM  130  H35 UNL     1     -10.957  -3.597   3.000  1.00  0.00           H  
HETATM  131  H36 UNL     1     -13.106  -1.328   0.984  1.00  0.00           H  
HETATM  132  H37 UNL     1     -11.463  -1.296  -0.742  1.00  0.00           H  
HETATM  133  H38 UNL     1     -12.606   0.752   1.755  1.00  0.00           H  
HETATM  134  H39 UNL     1     -13.509   1.711   0.749  1.00  0.00           H  
HETATM  135  H40 UNL     1     -12.699   4.513  -1.732  1.00  0.00           H  
HETATM  136  H41 UNL     1     -10.376   4.021  -1.754  1.00  0.00           H  
HETATM  137  H42 UNL     1     -11.041   3.804  -3.383  1.00  0.00           H  
HETATM  138  H43 UNL     1     -10.453   1.833  -3.393  1.00  0.00           H  
HETATM  139  H44 UNL     1     -13.008   3.017  -3.823  1.00  0.00           H  
HETATM  140  H45 UNL     1     -15.385   2.846  -3.111  1.00  0.00           H  
HETATM  141  H46 UNL     1     -12.717   0.811  -2.815  1.00  0.00           H  
HETATM  142  H47 UNL     1     -15.430   0.768  -3.015  1.00  0.00           H  
HETATM  143  H48 UNL     1     -14.952   1.914  -1.080  1.00  0.00           H  
HETATM  144  H49 UNL     1     -14.275  -0.757  -1.544  1.00  0.00           H  
HETATM  145  H50 UNL     1      -9.064  -0.016  -1.515  1.00  0.00           H  
HETATM  146  H51 UNL     1      -8.419   1.496  -0.785  1.00  0.00           H  
HETATM  147  H52 UNL     1      -7.362   0.521  -1.848  1.00  0.00           H  
HETATM  148  H53 UNL     1      -8.724  -2.129   0.718  1.00  0.00           H  
HETATM  149  H54 UNL     1      -5.901   0.870  -0.229  1.00  0.00           H  
HETATM  150  H55 UNL     1      -5.686  -2.174  -0.539  1.00  0.00           H  
HETATM  151  H56 UNL     1      -6.196  -1.132  -1.891  1.00  0.00           H  
HETATM  152  H57 UNL     1      -3.782  -1.809  -1.797  1.00  0.00           H  
HETATM  153  H58 UNL     1      -4.210  -0.166  -2.179  1.00  0.00           H  
HETATM  154  H59 UNL     1      -3.569   1.694  -0.490  1.00  0.00           H  
HETATM  155  H60 UNL     1      -1.901   1.309  -0.101  1.00  0.00           H  
HETATM  156  H61 UNL     1      -2.628   0.973  -1.787  1.00  0.00           H  
HETATM  157  H62 UNL     1      -2.366  -3.021   1.181  1.00  0.00           H  
HETATM  158  H63 UNL     1      -3.458  -2.986  -0.225  1.00  0.00           H  
HETATM  159  H64 UNL     1      -1.768  -3.426  -0.419  1.00  0.00           H  
HETATM  160  H65 UNL     1      -1.052  -2.337  -1.742  1.00  0.00           H  
HETATM  161  H66 UNL     1      -2.006  -0.967  -2.289  1.00  0.00           H  
HETATM  162  H67 UNL     1      -0.281   0.611  -1.698  1.00  0.00           H  
HETATM  163  H68 UNL     1       0.383  -0.793  -2.509  1.00  0.00           H  
HETATM  164  H69 UNL     1       4.713   0.377  -1.988  1.00  0.00           H  
HETATM  165  H70 UNL     1       6.159   0.482  -1.173  1.00  0.00           H  
HETATM  166  H71 UNL     1       9.410   0.264  -1.867  1.00  0.00           H  
HETATM  167  H72 UNL     1       8.494  -1.748  -1.375  1.00  0.00           H  
HETATM  168  H73 UNL     1       7.067  -1.077  -2.213  1.00  0.00           H  
HETATM  169  H74 UNL     1       7.179  -1.094  -0.373  1.00  0.00           H  
HETATM  170  H75 UNL     1       9.393   1.722   0.044  1.00  0.00           H  
HETATM  171  H76 UNL     1      10.807   1.288   0.829  1.00  0.00           H  
HETATM  172  H77 UNL     1      11.187  -0.894   4.176  1.00  0.00           H  
HETATM  173  H78 UNL     1      11.092  -1.798   2.568  1.00  0.00           H  
HETATM  174  H79 UNL     1      13.370  -1.324   3.431  1.00  0.00           H  
HETATM  175  H80 UNL     1      12.496   1.354   3.093  1.00  0.00           H  
HETATM  176  H81 UNL     1      13.318  -1.860   1.219  1.00  0.00           H  
HETATM  177  H82 UNL     1      14.871  -1.960   0.512  1.00  0.00           H  
HETATM  178  H83 UNL     1      17.507  -1.034  -0.712  1.00  0.00           H  
HETATM  179  H84 UNL     1      17.002  -0.191  -2.242  1.00  0.00           H  
HETATM  180  H85 UNL     1      17.899   1.523  -0.761  1.00  0.00           H  
HETATM  181  H86 UNL     1      15.767   2.603  -0.190  1.00  0.00           H  
HETATM  182  H87 UNL     1      16.363   1.474   1.595  1.00  0.00           H  
HETATM  183  H88 UNL     1      18.772  -0.056   1.181  1.00  0.00           H  
HETATM  184  H89 UNL     1      17.127  -1.388   1.220  1.00  0.00           H  
HETATM  185  H90 UNL     1      15.751  -1.592   2.916  1.00  0.00           H  
HETATM  186  H91 UNL     1      11.311  -1.593   0.237  1.00  0.00           H  
HETATM  187  H92 UNL     1      11.808   0.929  -0.748  1.00  0.00           H  
HETATM  188  H93 UNL     1       6.863   0.314   1.082  1.00  0.00           H  
HETATM  189  H94 UNL     1       8.615   2.423   1.815  1.00  0.00           H  
HETATM  190  H95 UNL     1       7.129   3.148  -0.029  1.00  0.00           H  
HETATM  191  H96 UNL     1       5.313   2.911   1.260  1.00  0.00           H  
HETATM  192  H97 UNL     1       5.140   0.129  -4.205  1.00  0.00           H  
HETATM  193  H98 UNL     1       5.777   2.523  -4.271  1.00  0.00           H  
HETATM  194  H99 UNL     1       2.611  -0.027  -3.885  1.00  0.00           H  
HETATM  195  HA0 UNL     1       3.959   0.194  -6.075  1.00  0.00           H  
CONECT    1    2   96   97   98
CONECT    2    3   94   99
CONECT    3    4
CONECT    4    5   62  100
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   15   61
CONECT    9   10  101  102
CONECT   10   11  103  104
CONECT   11   12   13   14
CONECT   12  105  106  107
CONECT   13  108  109  110
CONECT   14   15  111  112
CONECT   15   16  113
CONECT   16   17   17   58
CONECT   17   18  114
CONECT   18   19  115  116
CONECT   19   20   56  117
CONECT   20   21   22   53
CONECT   21  118  119  120
CONECT   22   23  121  122
CONECT   23   24  123  124
CONECT   24   25   49  125
CONECT   25   26
CONECT   26   27   36  126
CONECT   27   28
CONECT   28   29   32  127
CONECT   29   30   30   31
CONECT   31  128
CONECT   32   33   34  129
CONECT   33  130
CONECT   34   35   36  131
CONECT   35  132
CONECT   36   37  133
CONECT   37   38
CONECT   38   39   47  134
CONECT   39   40
CONECT   40   41   43  135
CONECT   41   42  136  137
CONECT   42  138
CONECT   43   44   45  139
CONECT   44  140
CONECT   45   46   47  141
CONECT   46  142
CONECT   47   48  143
CONECT   48  144
CONECT   49   50   51   53
CONECT   50  145  146  147
CONECT   51   52   52  148
CONECT   53   54  149
CONECT   54   55  150  151
CONECT   55   56  152  153
CONECT   56   57   58
CONECT   57  154  155  156
CONECT   58   59   60
CONECT   59  157  158  159
CONECT   60   61  160  161
CONECT   61  162  163
CONECT   62   63   92  164
CONECT   63   64
CONECT   64   65   90  165
CONECT   65   66
CONECT   66   67   68  166
CONECT   67  167  168  169
CONECT   68   69   88  170
CONECT   69   70
CONECT   70   71   86  171
CONECT   71   72
CONECT   72   73  172  173
CONECT   73   74   75  174
CONECT   74  175
CONECT   75   76   86  176
CONECT   76   77
CONECT   77   78   84  177
CONECT   78   79
CONECT   79   80  178  179
CONECT   80   81   82  180
CONECT   81  181
CONECT   82   83   84  182
CONECT   83  183
CONECT   84   85  184
CONECT   85  185
CONECT   86   87  186
CONECT   87  187
CONECT   88   89   90  188
CONECT   89  189
CONECT   90   91  190
CONECT   91  191
CONECT   92   93   94  192
CONECT   93  193
CONECT   94   95  194
CONECT   95  195
END
Download

SMILES for HMDB0034379 (Silenoside A)

CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O
Download

INCHI for HMDB0034379 (Silenoside A)

InChI=1S/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(40(75)39(74)48(92-57)51(81)82)94-55-43(78)37(72)36(71)30(20-65)88-55/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC64H100O31
Average Molecular Weight1365.4602
Monoisotopic Molecular Weight1364.624856482
IUPAC Name6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number229484-38-2
SMILES
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(40(75)39(74)48(92-57)51(81)82)94-55-43(78)37(72)36(71)30(20-65)88-55/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)
InChI KeyWTPMILJLGNKZSN-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene 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
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Fatty acyl
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Carboxylic acid
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aldehyde
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.77 g/LALOGPS
logP0.37ALOGPS
logP-1.8ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area485.65 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity313.77 m³·mol⁻¹ChemAxon
Polarizability139.66 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-394.00230932474
DeepCCS[M+Na]+367.77830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 10V, Negative-QTOFsplash10-0571-9848300343-3d732b15781ccb229d582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 20V, Negative-QTOFsplash10-004j-4924410212-dce86fe48a1fca1c3ad72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 40V, Negative-QTOFsplash10-004i-6920200002-cf3d7b0001f54de287cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 10V, Negative-QTOFsplash10-08fs-2339010130-6a5412a2d875ea495bfc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 20V, Negative-QTOFsplash10-06uu-9866000000-7a320d252ac0fdbc404b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 40V, Negative-QTOFsplash10-0bwc-7964003321-45cf464685f4ade855f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 10V, Positive-QTOFsplash10-0a4v-9858224836-d55138b7d9704cca4bc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 20V, Positive-QTOFsplash10-05mo-6511206945-ebc3107e0a482ba524cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 40V, Positive-QTOFsplash10-02tc-4913305636-0eb2779359dcef18a2f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 10V, Positive-QTOFsplash10-014i-0119000102-959720c2fcd0e4fcb7692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 20V, Positive-QTOFsplash10-014i-1943110241-772638b9ebc9872e39cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Silenoside A 40V, Positive-QTOFsplash10-0670-3944041130-5d871981d19efd0209892021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012758
KNApSAcK IDC00058035
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85230095
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215