Np mrd loader

Showing NP-Card for stachyssaponin B (NP0037489)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-06-20 20:24:08 UTC
Updated at2021-06-30 00:09:43 UTC
NP-MRD IDNP0037489
Secondary Accession NumbersNone
Natural Product Identification
Common Namestachyssaponin B
Provided ByJEOL DatabaseJEOL Logo
Description stachyssaponin B is found in Stachys parviflora Benth. stachyssaponin B was first documented in 2008 (Ahmad, V. U., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0037489 (stachyssaponin B)


  Mrv1652306202122243D          

143150  0  0  0  0            999 V2000
    5.2323   -1.3425    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -2.4614    3.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7853   -3.7621    2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.1213    2.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8590   -1.3704    3.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7692   -0.7143    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.5362    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.3602    1.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1532    0.5827    0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1563    1.4931   -0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6779    2.7250    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.1168   -1.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1044    2.0813   -2.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3147    2.8371   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    4.1117   -3.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3055    4.9301   -2.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    5.0937   -4.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0725    6.3477   -3.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2245    7.4953   -3.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    5.1203   -5.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    6.3159   -5.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    3.9870   -5.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1805    4.1541   -5.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.6073   -3.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900    0.5024   -4.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.1421   -5.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7952    1.0485   -5.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.9361   -6.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3005    2.3289   -7.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9431    2.7852   -7.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.1491   -7.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1649   -1.4258   -7.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.1639   -8.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312    0.7138   -9.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.1970   -6.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319   -0.6873   -6.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.0683   -2.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9616   -1.5528   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.0724   -2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.6736   -0.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030   -0.1581    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0109   -1.0678    1.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7275   -0.3714    1.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1347    0.4332    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -1.4559    1.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276   -2.4142    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -2.3139    3.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0458   -3.2111    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -3.1402    3.8413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3450   -2.2723    4.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9196   -1.3856    5.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -0.2214    5.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -2.0331    6.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -3.2276    4.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8819   -2.6701    4.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9739   -1.4266    5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.5393    6.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9702   -1.8824    6.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.9901    7.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0979   -2.4755    7.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7806   -2.8029    8.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -0.6335    8.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3418   -0.7128    9.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.1824    8.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2301    1.1270    9.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.1720    7.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0849    0.1476    7.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.3637    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.2642    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -1.5397    3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -4.6101    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -3.6586    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -4.0177    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -1.5395    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -3.0501    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.5338    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.0371    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.7855    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.2008    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.0879   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    3.2986    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    3.4222   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.4675    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    3.1540   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5878   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    2.5026   -3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    4.6081   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970    4.2141   -4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    6.5079   -4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    6.2757   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    7.3407   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    4.9742   -6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    7.0658   -5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    3.0163   -5.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    5.1321   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.0712   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -0.8764   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6844   -6.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    2.3154   -8.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.0582   -6.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    3.1923   -6.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.0235   -8.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -2.0937   -7.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.1636   -8.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.6296   -8.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    1.2016   -7.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.4763   -6.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -1.9987   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839   -2.1533   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -1.6655   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -0.6612   -3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.5124   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.9422   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    1.4400   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.5220    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.7650   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -1.8908    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -1.5339    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.1813    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    1.2852    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.8148    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.8897   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -3.1734    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.9757    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.6660    4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.9364    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -3.8959    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -3.7331    4.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -1.3599    7.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -3.4351    5.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -4.1994    4.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -3.3855    5.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -2.3163    7.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.7422    8.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -3.3688    6.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -1.7172    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929   -2.0807    9.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    0.1183    7.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.1198   10.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.8324    9.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.4351    9.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.6325    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.1799    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 60 61  1  0  0  0  0
 57 66  1  0  0  0  0
 66 64  1  0  0  0  0
 64 62  1  0  0  0  0
 54 55  1  0  0  0  0
 55  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  1  1  1  0  0  0
  9  8  1  0  0  0  0
 50 51  1  1  0  0  0
 43 45  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 24  1  0  0  0  0
 45 46  1  6  0  0  0
 24 25  1  0  0  0  0
 37 38  1  1  0  0  0
 10 11  1  1  0  0  0
 13 12  1  0  0  0  0
 43 44  1  1  0  0  0
 24 37  1  0  0  0  0
  6 45  1  0  0  0  0
 37 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
  6  5  1  0  0  0  0
 45 47  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 51 53  1  0  0  0  0
 42 43  1  0  0  0  0
  9 43  1  0  0  0  0
  5  4  1  0  0  0  0
 50 54  1  0  0  0  0
 62 59  1  0  0  0  0
 37 39  1  0  0  0  0
 59 58  1  0  0  0  0
  5 76  1  1  0  0  0
 58 57  1  0  0  0  0
  2  3  1  0  0  0  0
 55 56  1  0  0  0  0
 51 52  2  0  0  0  0
 62 63  1  0  0  0  0
 47 48  1  0  0  0  0
 64 65  1  0  0  0  0
 13 14  1  0  0  0  0
 66 67  1  0  0  0  0
 26 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 22 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 14  1  0  0  0  0
 59 60  1  0  0  0  0
 57 56  1  0  0  0  0
 28 29  1  0  0  0  0
 26 25  1  0  0  0  0
 65141  1  0  0  0  0
 57133  1  1  0  0  0
 62138  1  6  0  0  0
 63139  1  0  0  0  0
 64140  1  1  0  0  0
 66142  1  6  0  0  0
 67143  1  0  0  0  0
 60135  1  0  0  0  0
 60136  1  0  0  0  0
 59134  1  1  0  0  0
 61137  1  0  0  0  0
 32103  1  0  0  0  0
 26 97  1  1  0  0  0
 31102  1  6  0  0  0
 33104  1  6  0  0  0
 34105  1  0  0  0  0
 35106  1  6  0  0  0
 36107  1  0  0  0  0
 29 99  1  0  0  0  0
 29100  1  0  0  0  0
 28 98  1  1  0  0  0
 30101  1  0  0  0  0
 13 86  1  6  0  0  0
 24 96  1  6  0  0  0
 12 84  1  0  0  0  0
 12 85  1  0  0  0  0
 40114  1  6  0  0  0
 41115  1  0  0  0  0
 41116  1  0  0  0  0
 42117  1  0  0  0  0
 42118  1  0  0  0  0
  7 77  1  0  0  0  0
  8 78  1  0  0  0  0
  8 79  1  0  0  0  0
  9 80  1  6  0  0  0
 46122  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 38108  1  0  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 11 81  1  0  0  0  0
 11 82  1  0  0  0  0
 11 83  1  0  0  0  0
 44119  1  0  0  0  0
 44120  1  0  0  0  0
 44121  1  0  0  0  0
 47125  1  1  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 54130  1  0  0  0  0
 54131  1  0  0  0  0
 55132  1  1  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
 53129  1  0  0  0  0
 39111  1  0  0  0  0
 39112  1  0  0  0  0
 39113  1  0  0  0  0
  3 71  1  0  0  0  0
  3 72  1  0  0  0  0
  3 73  1  0  0  0  0
 48126  1  0  0  0  0
 22 94  1  1  0  0  0
 20 92  1  6  0  0  0
 17 88  1  6  0  0  0
 15 87  1  6  0  0  0
 23 95  1  0  0  0  0
 21 93  1  0  0  0  0
 18 89  1  0  0  0  0
 18 90  1  0  0  0  0
 19 91  1  0  0  0  0
M  END
Download

3D MOL for NP0037489 (stachyssaponin B)

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
    5.2323   -1.3425    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -2.4614    3.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7853   -3.7621    2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.1213    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.3704    3.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7692   -0.7143    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.5362    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.3602    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.5827    0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1563    1.4931   -0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6779    2.7250    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.1168   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    2.0813   -2.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3147    2.8371   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    4.1117   -3.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3055    4.9301   -2.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    5.0937   -4.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0725    6.3477   -3.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    7.4953   -3.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    5.1203   -5.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    6.3159   -5.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    3.9870   -5.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1805    4.1541   -5.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.6073   -3.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900    0.5024   -4.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.1421   -5.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7952    1.0485   -5.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.9361   -6.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3005    2.3289   -7.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    2.7852   -7.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.1491   -7.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1649   -1.4258   -7.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.1639   -8.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312    0.7138   -9.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.1970   -6.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319   -0.6873   -6.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.0683   -2.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9616   -1.5528   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.0724   -2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.6736   -0.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030   -0.1581    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.0678    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.3714    1.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1347    0.4332    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -1.4559    1.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276   -2.4142    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -2.3139    3.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0458   -3.2111    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -3.1402    3.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -2.2723    4.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9196   -1.3856    5.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -0.2214    5.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -2.0331    6.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -3.2276    4.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -2.6701    4.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9739   -1.4266    5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.5393    6.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9702   -1.8824    6.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.9901    7.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0979   -2.4755    7.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806   -2.8029    8.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -0.6335    8.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3418   -0.7128    9.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.1824    8.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2301    1.1270    9.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.1720    7.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0849    0.1476    7.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.3637    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.2642    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -1.5397    3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -4.6101    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -3.6586    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -4.0177    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -1.5395    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -3.0501    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.5338    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.0371    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.7855    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.2008    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.0879   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    3.2986    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    3.4222   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.4675    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    3.1540   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5878   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    2.5026   -3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    4.6081   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970    4.2141   -4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    6.5079   -4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    6.2757   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    7.3407   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    4.9742   -6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    7.0658   -5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    3.0163   -5.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    5.1321   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.0712   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -0.8764   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6844   -6.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    2.3154   -8.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.0582   -6.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    3.1923   -6.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.0235   -8.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -2.0937   -7.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.1636   -8.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.6296   -8.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    1.2016   -7.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.4763   -6.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -1.9987   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839   -2.1533   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -1.6655   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -0.6612   -3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.5124   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.9422   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    1.4400   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.5220    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.7650   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -1.8908    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -1.5339    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.1813    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    1.2852    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.8148    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.8897   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -3.1734    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.9757    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.6660    4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.9364    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -3.8959    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -3.7331    4.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -1.3599    7.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -3.4351    5.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -4.1994    4.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -3.3855    5.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -2.3163    7.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.7422    8.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -3.3688    6.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -1.7172    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929   -2.0807    9.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    0.1183    7.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.1198   10.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.8324    9.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.4351    9.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.6325    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.1799    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 29 30  1  0
 60 61  1  0
 57 66  1  0
 66 64  1  0
 64 62  1  0
 54 55  1  0
 55  2  1  0
  2  4  1  0
  2  1  1  1
  9  8  1  0
 50 51  1  1
 43 45  1  0
  6  7  2  0
  7  8  1  0
 10  9  1  0
 13 24  1  0
 45 46  1  6
 24 25  1  0
 37 38  1  1
 10 11  1  1
 13 12  1  0
 43 44  1  1
 24 37  1  0
  6 45  1  0
 37 40  1  0
 10 12  1  0
 10 40  1  0
  6  5  1  0
 45 47  1  0
 47 49  1  0
 49 50  1  0
  5 50  1  0
 40 41  1  0
 41 42  1  0
 51 53  1  0
 42 43  1  0
  9 43  1  0
  5  4  1  0
 50 54  1  0
 62 59  1  0
 37 39  1  0
 59 58  1  0
  5 76  1  1
 58 57  1  0
  2  3  1  0
 55 56  1  0
 51 52  2  0
 62 63  1  0
 47 48  1  0
 64 65  1  0
 13 14  1  0
 66 67  1  0
 26 35  1  0
 35 33  1  0
 33 31  1  0
 31 28  1  0
 28 27  1  0
 27 26  1  0
 22 20  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 15 22  1  0
 22 23  1  0
 20 21  1  0
 17 18  1  0
 18 19  1  0
 15 14  1  0
 59 60  1  0
 57 56  1  0
 28 29  1  0
 26 25  1  0
 65141  1  0
 57133  1  1
 62138  1  6
 63139  1  0
 64140  1  1
 66142  1  6
 67143  1  0
 60135  1  0
 60136  1  0
 59134  1  1
 61137  1  0
 32103  1  0
 26 97  1  1
 31102  1  6
 33104  1  6
 34105  1  0
 35106  1  6
 36107  1  0
 29 99  1  0
 29100  1  0
 28 98  1  1
 30101  1  0
 13 86  1  6
 24 96  1  6
 12 84  1  0
 12 85  1  0
 40114  1  6
 41115  1  0
 41116  1  0
 42117  1  0
 42118  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  6
 46122  1  0
 46123  1  0
 46124  1  0
 38108  1  0
 38109  1  0
 38110  1  0
 11 81  1  0
 11 82  1  0
 11 83  1  0
 44119  1  0
 44120  1  0
 44121  1  0
 47125  1  1
 49127  1  0
 49128  1  0
 54130  1  0
 54131  1  0
 55132  1  1
  4 74  1  0
  4 75  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
 53129  1  0
 39111  1  0
 39112  1  0
 39113  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
 48126  1  0
 22 94  1  1
 20 92  1  6
 17 88  1  6
 15 87  1  6
 23 95  1  0
 21 93  1  0
 18 89  1  0
 18 90  1  0
 19 91  1  0
M  END
Download

3D SDF for NP0037489 (stachyssaponin B)


  Mrv1652306202122243D          

143150  0  0  0  0            999 V2000
    5.2323   -1.3425    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -2.4614    3.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7853   -3.7621    2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.1213    2.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8590   -1.3704    3.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7692   -0.7143    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.5362    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.3602    1.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1532    0.5827    0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1563    1.4931   -0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6779    2.7250    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.1168   -1.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1044    2.0813   -2.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3147    2.8371   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    4.1117   -3.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3055    4.9301   -2.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    5.0937   -4.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0725    6.3477   -3.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2245    7.4953   -3.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    5.1203   -5.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    6.3159   -5.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    3.9870   -5.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1805    4.1541   -5.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.6073   -3.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900    0.5024   -4.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.1421   -5.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7952    1.0485   -5.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.9361   -6.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3005    2.3289   -7.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9431    2.7852   -7.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.1491   -7.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1649   -1.4258   -7.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.1639   -8.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312    0.7138   -9.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.1970   -6.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319   -0.6873   -6.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.0683   -2.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9616   -1.5528   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.0724   -2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.6736   -0.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030   -0.1581    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0109   -1.0678    1.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7275   -0.3714    1.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1347    0.4332    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -1.4559    1.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276   -2.4142    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -2.3139    3.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0458   -3.2111    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -3.1402    3.8413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3450   -2.2723    4.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9196   -1.3856    5.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -0.2214    5.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -2.0331    6.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -3.2276    4.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8819   -2.6701    4.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9739   -1.4266    5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.5393    6.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9702   -1.8824    6.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.9901    7.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0979   -2.4755    7.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7806   -2.8029    8.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -0.6335    8.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3418   -0.7128    9.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.1824    8.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2301    1.1270    9.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.1720    7.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0849    0.1476    7.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.3637    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.2642    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -1.5397    3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -4.6101    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -3.6586    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -4.0177    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -1.5395    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -3.0501    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.5338    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.0371    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.7855    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.2008    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.0879   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    3.2986    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    3.4222   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.4675    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    3.1540   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5878   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    2.5026   -3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    4.6081   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970    4.2141   -4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    6.5079   -4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    6.2757   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    7.3407   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    4.9742   -6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    7.0658   -5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    3.0163   -5.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    5.1321   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.0712   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -0.8764   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6844   -6.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    2.3154   -8.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.0582   -6.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    3.1923   -6.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.0235   -8.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -2.0937   -7.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.1636   -8.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.6296   -8.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    1.2016   -7.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.4763   -6.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -1.9987   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839   -2.1533   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -1.6655   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -0.6612   -3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.5124   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.9422   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    1.4400   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.5220    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.7650   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -1.8908    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -1.5339    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.1813    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    1.2852    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.8148    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.8897   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -3.1734    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.9757    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.6660    4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.9364    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -3.8959    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -3.7331    4.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -1.3599    7.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -3.4351    5.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -4.1994    4.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -3.3855    5.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -2.3163    7.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.7422    8.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -3.3688    6.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -1.7172    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929   -2.0807    9.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    0.1183    7.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.1198   10.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.8324    9.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.4351    9.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.6325    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.1799    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 60 61  1  0  0  0  0
 57 66  1  0  0  0  0
 66 64  1  0  0  0  0
 64 62  1  0  0  0  0
 54 55  1  0  0  0  0
 55  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  1  1  1  0  0  0
  9  8  1  0  0  0  0
 50 51  1  1  0  0  0
 43 45  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 24  1  0  0  0  0
 45 46  1  6  0  0  0
 24 25  1  0  0  0  0
 37 38  1  1  0  0  0
 10 11  1  1  0  0  0
 13 12  1  0  0  0  0
 43 44  1  1  0  0  0
 24 37  1  0  0  0  0
  6 45  1  0  0  0  0
 37 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
  6  5  1  0  0  0  0
 45 47  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 51 53  1  0  0  0  0
 42 43  1  0  0  0  0
  9 43  1  0  0  0  0
  5  4  1  0  0  0  0
 50 54  1  0  0  0  0
 62 59  1  0  0  0  0
 37 39  1  0  0  0  0
 59 58  1  0  0  0  0
  5 76  1  1  0  0  0
 58 57  1  0  0  0  0
  2  3  1  0  0  0  0
 55 56  1  0  0  0  0
 51 52  2  0  0  0  0
 62 63  1  0  0  0  0
 47 48  1  0  0  0  0
 64 65  1  0  0  0  0
 13 14  1  0  0  0  0
 66 67  1  0  0  0  0
 26 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 22 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 14  1  0  0  0  0
 59 60  1  0  0  0  0
 57 56  1  0  0  0  0
 28 29  1  0  0  0  0
 26 25  1  0  0  0  0
 65141  1  0  0  0  0
 57133  1  1  0  0  0
 62138  1  6  0  0  0
 63139  1  0  0  0  0
 64140  1  1  0  0  0
 66142  1  6  0  0  0
 67143  1  0  0  0  0
 60135  1  0  0  0  0
 60136  1  0  0  0  0
 59134  1  1  0  0  0
 61137  1  0  0  0  0
 32103  1  0  0  0  0
 26 97  1  1  0  0  0
 31102  1  6  0  0  0
 33104  1  6  0  0  0
 34105  1  0  0  0  0
 35106  1  6  0  0  0
 36107  1  0  0  0  0
 29 99  1  0  0  0  0
 29100  1  0  0  0  0
 28 98  1  1  0  0  0
 30101  1  0  0  0  0
 13 86  1  6  0  0  0
 24 96  1  6  0  0  0
 12 84  1  0  0  0  0
 12 85  1  0  0  0  0
 40114  1  6  0  0  0
 41115  1  0  0  0  0
 41116  1  0  0  0  0
 42117  1  0  0  0  0
 42118  1  0  0  0  0
  7 77  1  0  0  0  0
  8 78  1  0  0  0  0
  8 79  1  0  0  0  0
  9 80  1  6  0  0  0
 46122  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 38108  1  0  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 11 81  1  0  0  0  0
 11 82  1  0  0  0  0
 11 83  1  0  0  0  0
 44119  1  0  0  0  0
 44120  1  0  0  0  0
 44121  1  0  0  0  0
 47125  1  1  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 54130  1  0  0  0  0
 54131  1  0  0  0  0
 55132  1  1  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
 53129  1  0  0  0  0
 39111  1  0  0  0  0
 39112  1  0  0  0  0
 39113  1  0  0  0  0
  3 71  1  0  0  0  0
  3 72  1  0  0  0  0
  3 73  1  0  0  0  0
 48126  1  0  0  0  0
 22 94  1  1  0  0  0
 20 92  1  6  0  0  0
 17 88  1  6  0  0  0
 15 87  1  6  0  0  0
 23 95  1  0  0  0  0
 21 93  1  0  0  0  0
 18 89  1  0  0  0  0
 18 90  1  0  0  0  0
 19 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O20/c1-42(2)12-20-19-8-9-26-44(5)13-21(62-38-34(57)31(54)24(18-50)63-38)37(67-40-36(59)33(56)30(53)23(17-49)65-40)43(3,4)25(44)10-11-45(26,6)46(19,7)27(51)14-47(20,41(60)61)15-28(42)66-39-35(58)32(55)29(52)22(16-48)64-39/h8,20-40,48-59H,9-18H2,1-7H3,(H,60,61)/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38+,39+,40-,44-,45+,46-,47+/m0/s1

> <INCHI_KEY>
MMKWKRKTCMIBRT-JAMHOKKSSA-N

> <FORMULA>
C47H76O20

> <MOLECULAR_WEIGHT>
961.105

> <EXACT_MASS>
960.492994847

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.15976634973703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6S,6aS,6bR,8aS,10R,11S,12aR,12bR,14bS)-11-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-1.623864302666667

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.77854932523616

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2553125613160585

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377558171238

> <JCHEM_POLAR_SURFACE_AREA>
335.44

> <JCHEM_REFRACTIVITY>
229.29440000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6S,6aS,6bR,8aS,10R,11S,12aR,12bR,14bS)-11-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0037489 (stachyssaponin B)

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
    5.2323   -1.3425    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -2.4614    3.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7853   -3.7621    2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.1213    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.3704    3.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7692   -0.7143    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.5362    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.3602    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.5827    0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1563    1.4931   -0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6779    2.7250    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.1168   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    2.0813   -2.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3147    2.8371   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    4.1117   -3.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3055    4.9301   -2.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    5.0937   -4.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0725    6.3477   -3.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    7.4953   -3.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    5.1203   -5.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    6.3159   -5.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    3.9870   -5.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1805    4.1541   -5.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.6073   -3.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900    0.5024   -4.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.1421   -5.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7952    1.0485   -5.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.9361   -6.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3005    2.3289   -7.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    2.7852   -7.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.1491   -7.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1649   -1.4258   -7.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.1639   -8.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312    0.7138   -9.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.1970   -6.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319   -0.6873   -6.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.0683   -2.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9616   -1.5528   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.0724   -2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.6736   -0.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030   -0.1581    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.0678    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.3714    1.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1347    0.4332    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -1.4559    1.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276   -2.4142    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -2.3139    3.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0458   -3.2111    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -3.1402    3.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -2.2723    4.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9196   -1.3856    5.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -0.2214    5.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -2.0331    6.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -3.2276    4.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -2.6701    4.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9739   -1.4266    5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.5393    6.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9702   -1.8824    6.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.9901    7.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0979   -2.4755    7.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806   -2.8029    8.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -0.6335    8.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3418   -0.7128    9.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.1824    8.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2301    1.1270    9.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.1720    7.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0849    0.1476    7.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.3637    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.2642    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -1.5397    3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -4.6101    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -3.6586    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -4.0177    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -1.5395    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -3.0501    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.5338    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.0371    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.7855    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.2008    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.0879   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    3.2986    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    3.4222   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.4675    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    3.1540   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5878   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    2.5026   -3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    4.6081   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970    4.2141   -4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    6.5079   -4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    6.2757   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    7.3407   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    4.9742   -6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    7.0658   -5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    3.0163   -5.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    5.1321   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.0712   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -0.8764   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6844   -6.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    2.3154   -8.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.0582   -6.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    3.1923   -6.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.0235   -8.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -2.0937   -7.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.1636   -8.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.6296   -8.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    1.2016   -7.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.4763   -6.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -1.9987   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839   -2.1533   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -1.6655   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -0.6612   -3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.5124   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.9422   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    1.4400   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.5220    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.7650   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -1.8908    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -1.5339    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.1813    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    1.2852    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.8148    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -1.8897   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -3.1734    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.9757    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.6660    4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.9364    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -3.8959    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -3.7331    4.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -1.3599    7.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -3.4351    5.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -4.1994    4.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -3.3855    5.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -2.3163    7.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.7422    8.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -3.3688    6.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -1.7172    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929   -2.0807    9.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    0.1183    7.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.1198   10.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.8324    9.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.4351    9.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.6325    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.1799    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 29 30  1  0
 60 61  1  0
 57 66  1  0
 66 64  1  0
 64 62  1  0
 54 55  1  0
 55  2  1  0
  2  4  1  0
  2  1  1  1
  9  8  1  0
 50 51  1  1
 43 45  1  0
  6  7  2  0
  7  8  1  0
 10  9  1  0
 13 24  1  0
 45 46  1  6
 24 25  1  0
 37 38  1  1
 10 11  1  1
 13 12  1  0
 43 44  1  1
 24 37  1  0
  6 45  1  0
 37 40  1  0
 10 12  1  0
 10 40  1  0
  6  5  1  0
 45 47  1  0
 47 49  1  0
 49 50  1  0
  5 50  1  0
 40 41  1  0
 41 42  1  0
 51 53  1  0
 42 43  1  0
  9 43  1  0
  5  4  1  0
 50 54  1  0
 62 59  1  0
 37 39  1  0
 59 58  1  0
  5 76  1  1
 58 57  1  0
  2  3  1  0
 55 56  1  0
 51 52  2  0
 62 63  1  0
 47 48  1  0
 64 65  1  0
 13 14  1  0
 66 67  1  0
 26 35  1  0
 35 33  1  0
 33 31  1  0
 31 28  1  0
 28 27  1  0
 27 26  1  0
 22 20  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 15 22  1  0
 22 23  1  0
 20 21  1  0
 17 18  1  0
 18 19  1  0
 15 14  1  0
 59 60  1  0
 57 56  1  0
 28 29  1  0
 26 25  1  0
 65141  1  0
 57133  1  1
 62138  1  6
 63139  1  0
 64140  1  1
 66142  1  6
 67143  1  0
 60135  1  0
 60136  1  0
 59134  1  1
 61137  1  0
 32103  1  0
 26 97  1  1
 31102  1  6
 33104  1  6
 34105  1  0
 35106  1  6
 36107  1  0
 29 99  1  0
 29100  1  0
 28 98  1  1
 30101  1  0
 13 86  1  6
 24 96  1  6
 12 84  1  0
 12 85  1  0
 40114  1  6
 41115  1  0
 41116  1  0
 42117  1  0
 42118  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  6
 46122  1  0
 46123  1  0
 46124  1  0
 38108  1  0
 38109  1  0
 38110  1  0
 11 81  1  0
 11 82  1  0
 11 83  1  0
 44119  1  0
 44120  1  0
 44121  1  0
 47125  1  1
 49127  1  0
 49128  1  0
 54130  1  0
 54131  1  0
 55132  1  1
  4 74  1  0
  4 75  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
 53129  1  0
 39111  1  0
 39112  1  0
 39113  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
 48126  1  0
 22 94  1  1
 20 92  1  6
 17 88  1  6
 15 87  1  6
 23 95  1  0
 21 93  1  0
 18 89  1  0
 18 90  1  0
 19 91  1  0
M  END
Download

PDB for NP0037489 (stachyssaponin B)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.232  -1.343   2.909  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.189  -2.461   3.111  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.785  -3.762   2.529  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.902  -2.121   2.302  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.859  -1.370   3.151  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.769  -0.714   2.294  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.997   0.536   1.843  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.064   1.360   1.012  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.153   0.583   0.458  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.156   1.493  -0.371  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.678   2.725   0.431  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.372   2.117  -1.581  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.104   2.081  -2.919  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.315   2.837  -2.854  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.224   4.112  -3.481  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.306   4.930  -2.984  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.241   5.094  -4.069  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.072   6.348  -3.827  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.224   7.495  -3.743  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.366   5.120  -5.318  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.577   6.316  -5.462  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.402   3.987  -5.012  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.180   4.154  -5.747  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.389   0.607  -3.241  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.890   0.502  -4.584  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.887   0.142  -5.553  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.795   1.048  -5.506  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.152   0.936  -6.581  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.301   2.329  -7.208  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.943   2.785  -7.742  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.166  -0.149  -7.632  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.165  -1.426  -7.052  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.639  -0.164  -8.064  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.831   0.714  -9.184  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.595   0.197  -6.918  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.732  -0.687  -6.923  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.377  -0.068  -2.233  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.962  -1.553  -2.151  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.825  -0.072  -2.810  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.421   0.674  -0.828  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.003  -0.158   0.339  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.011  -1.068   1.058  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.728  -0.371   1.576  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.135   0.433   2.850  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.550  -1.456   1.984  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.228  -2.414   0.796  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.977  -2.314   3.229  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.046  -3.211   2.922  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.159  -3.140   3.841  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.345  -2.272   4.311  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.920  -1.386   5.487  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.229  -0.221   5.688  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.175  -2.033   6.406  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.466  -3.228   4.832  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.882  -2.670   4.630  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.974  -1.427   5.335  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.593  -1.539   6.621  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.970  -1.882   6.456  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.666  -1.990   7.702  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.098  -2.475   7.437  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.781  -2.803   8.643  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.667  -0.634   8.422  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.342  -0.713   9.683  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.225  -0.182   8.641  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.230   1.127   9.232  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.452  -0.172   7.323  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.085   0.148   7.626  0.00  0.00           O+0
HETATM   68  H   UNK     0       4.843  -0.364   3.208  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.529  -1.264   1.856  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.139  -1.540   3.492  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.104  -4.610   2.658  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.987  -3.659   1.457  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.731  -4.018   3.021  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.167  -1.540   1.409  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.459  -3.050   1.927  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.410  -0.534   3.604  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.931   1.037   2.098  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.646   1.786   0.187  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.255   2.201   1.635  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.752  -0.088  -0.311  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.873   3.299   0.896  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.203   3.422  -0.234  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.404   2.467   1.201  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.091   3.154  -1.357  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.423   1.588  -1.732  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.448   2.503  -3.687  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.287   4.608  -3.203  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.897   4.214  -4.078  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.783   6.508  -4.643  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.625   6.276  -2.885  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.666   7.341  -2.953  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.926   4.974  -6.245  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.126   7.066  -5.141  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.834   3.016  -5.277  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.099   5.132  -5.839  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.430   0.071  -3.183  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.561  -0.876  -5.312  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.109   0.684  -6.106  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.034   2.315  -8.020  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.630   3.058  -6.460  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.420   3.192  -6.977  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.493  -0.024  -8.499  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.065  -2.094  -7.756  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.892  -1.164  -8.437  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.651   1.630  -8.872  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.006   1.202  -7.074  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.218  -0.476  -6.102  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.904  -1.999  -3.152  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.684  -2.153  -1.590  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.974  -1.666  -1.696  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.894  -0.661  -3.732  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.539  -0.512  -2.106  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.169   0.942  -3.037  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.197   1.440  -0.985  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.444   0.522   1.078  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.846  -0.765  -0.009  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.765  -1.891   0.394  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.548  -1.534   1.893  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.719  -0.181   3.543  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.771   1.285   2.630  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.274   0.815   3.406  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.195  -1.890  -0.067  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.509  -3.173   1.068  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.097  -2.976   0.450  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.351  -1.666   4.024  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.698  -3.936   2.377  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.496  -3.896   3.121  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.246  -3.733   4.673  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.007  -1.360   7.096  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.313  -3.435   5.899  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.405  -4.199   4.327  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.606  -3.385   5.041  0.00  0.00           H+0
HETATM  133  H   UNK     0       4.072  -2.316   7.195  0.00  0.00           H+0
HETATM  134  H   UNK     0       6.173  -2.742   8.333  0.00  0.00           H+0
HETATM  135  H   UNK     0       8.082  -3.369   6.803  0.00  0.00           H+0
HETATM  136  H   UNK     0       8.677  -1.717   6.898  0.00  0.00           H+0
HETATM  137  H   UNK     0       8.593  -2.081   9.281  0.00  0.00           H+0
HETATM  138  H   UNK     0       7.195   0.118   7.822  0.00  0.00           H+0
HETATM  139  H   UNK     0       7.106   0.120  10.146  0.00  0.00           H+0
HETATM  140  H   UNK     0       4.729  -0.832   9.373  0.00  0.00           H+0
HETATM  141  H   UNK     0       4.302   1.435   9.172  0.00  0.00           H+0
HETATM  142  H   UNK     0       4.826   0.633   6.678  0.00  0.00           H+0
HETATM  143  H   UNK     0       2.610   0.180   6.763  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2   55    4    1    3                                             
CONECT    3    2   71   72   73                                             
CONECT    4    2    5   74   75                                             
CONECT    5    6   50    4   76                                             
CONECT    6    7   45    5                                                  
CONECT    7    6    8   77                                                  
CONECT    8    9    7   78   79                                             
CONECT    9    8   10   43   80                                             
CONECT   10    9   11   12   40                                             
CONECT   11   10   81   82   83                                             
CONECT   12   13   10   84   85                                             
CONECT   13   24   12   14   86                                             
CONECT   14   13   15                                                       
CONECT   15   16   22   14   87                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   88                                             
CONECT   18   17   19   89   90                                             
CONECT   19   18   91                                                       
CONECT   20   22   17   21   92                                             
CONECT   21   20   93                                                       
CONECT   22   20   15   23   94                                             
CONECT   23   22   95                                                       
CONECT   24   13   25   37   96                                             
CONECT   25   24   26                                                       
CONECT   26   35   27   25   97                                             
CONECT   27   28   26                                                       
CONECT   28   31   27   29   98                                             
CONECT   29   30   28   99  100                                             
CONECT   30   29  101                                                       
CONECT   31   32   33   28  102                                             
CONECT   32   31  103                                                       
CONECT   33   34   35   31  104                                             
CONECT   34   33  105                                                       
CONECT   35   36   26   33  106                                             
CONECT   36   35  107                                                       
CONECT   37   38   24   40   39                                             
CONECT   38   37  108  109  110                                             
CONECT   39   37  111  112  113                                             
CONECT   40   37   10   41  114                                             
CONECT   41   40   42  115  116                                             
CONECT   42   41   43  117  118                                             
CONECT   43   45   44   42    9                                             
CONECT   44   43  119  120  121                                             
CONECT   45   43   46    6   47                                             
CONECT   46   45  122  123  124                                             
CONECT   47   45   49   48  125                                             
CONECT   48   47  126                                                       
CONECT   49   47   50  127  128                                             
CONECT   50   51   49    5   54                                             
CONECT   51   50   53   52                                                  
CONECT   52   51                                                            
CONECT   53   51  129                                                       
CONECT   54   55   50  130  131                                             
CONECT   55   54    2   56  132                                             
CONECT   56   55   57                                                       
CONECT   57   66   58   56  133                                             
CONECT   58   59   57                                                       
CONECT   59   62   58   60  134                                             
CONECT   60   61   59  135  136                                             
CONECT   61   60  137                                                       
CONECT   62   64   59   63  138                                             
CONECT   63   62  139                                                       
CONECT   64   66   62   65  140                                             
CONECT   65   64  141                                                       
CONECT   66   57   64   67  142                                             
CONECT   67   66  143                                                       
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   12                                                            
CONECT   86   13                                                            
CONECT   87   15                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   19                                                            
CONECT   92   20                                                            
CONECT   93   21                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   26                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   44                                                            
CONECT  120   44                                                            
CONECT  121   44                                                            
CONECT  122   46                                                            
CONECT  123   46                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   49                                                            
CONECT  128   49                                                            
CONECT  129   53                                                            
CONECT  130   54                                                            
CONECT  131   54                                                            
CONECT  132   55                                                            
CONECT  133   57                                                            
CONECT  134   59                                                            
CONECT  135   60                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   64                                                            
CONECT  141   65                                                            
CONECT  142   66                                                            
CONECT  143   67                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  300    0
END
Download

3D PDB for NP0037489 (stachyssaponin B)

Download
SMILES for NP0037489 (stachyssaponin B)
[H]OC(=O)[C@@]12C([H])([H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C2([H])[H])C([H])([H])[H]
Download
INCHI for NP0037489 (stachyssaponin B)
InChI=1S/C47H76O20/c1-42(2)12-20-19-8-9-26-44(5)13-21(62-38-34(57)31(54)24(18-50)63-38)37(67-40-36(59)33(56)30(53)23(17-49)65-40)43(3,4)25(44)10-11-45(26,6)46(19,7)27(51)14-47(20,41(60)61)15-28(42)66-39-35(58)32(55)29(52)22(16-48)64-39/h8,20-40,48-59H,9-18H2,1-7H3,(H,60,61)/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38+,39+,40-,44-,45+,46-,47+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC47H76O20
Average Mass961.1050 Da
Monoisotopic Mass960.49299 Da
IUPAC Name(3S,4aR,6S,6aS,6bR,8aS,10R,11S,12aR,12bR,14bS)-11-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name(3S,4aR,6S,6aS,6bR,8aS,10R,11S,12aR,12bR,14bS)-11-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]12C([H])([H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C2([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C47H76O20/c1-42(2)12-20-19-8-9-26-44(5)13-21(62-38-34(57)31(54)24(18-50)63-38)37(67-40-36(59)33(56)30(53)23(17-49)65-40)43(3,4)25(44)10-11-45(26,6)46(19,7)27(51)14-47(20,41(60)61)15-28(42)66-39-35(58)32(55)29(52)22(16-48)64-39/h8,20-40,48-59H,9-18H2,1-7H3,(H,60,61)/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38+,39+,40-,44-,45+,46-,47+/m0/s1
InChI KeyMMKWKRKTCMIBRT-JAMHOKKSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Stachys parviflora BenthJEOL database
    • Ahmad, V. U., et al, Magn. Reson. Chem. 46, 986 (2008)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.02ALOGPS
logP-1.6ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area335.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity229.29 m³·mol⁻¹ChemAxon
Polarizability101.16 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Ahmad, V. U., et al. (2008). Ahmad, V. U., et al, Magn. Reson. Chem. 46, 986 (2008). Mag. Reson. Chem..