Np mrd loader

Showing NP-Card for rotundioside V (NP0030162)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-06-19 21:35:32 UTC
Updated at2021-06-29 23:57:58 UTC
NP-MRD IDNP0030162
Secondary Accession NumbersNone
Natural Product Identification
Common Namerotundioside V
Provided ByJEOL DatabaseJEOL Logo
DescriptionRotundioside V 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. rotundioside V is found in Bupleurum rotundifolium. rotundioside V was first documented in 2006 (Fujioka, T., et al.). Based on a literature review very few articles have been published on Rotundioside V.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0030162 (rotundioside V)


  Mrv1652306192123353D          

140147  0  0  0  0            999 V2000
   -0.2273    5.5113   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    5.8100   -0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4278    4.5932   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    4.0058    0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6054    3.4632    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    2.0660   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4420    1.8322   -1.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5015    0.3693   -1.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8819   -0.2470   -2.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3330    0.3857   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.8244   -2.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2896   -2.3398   -3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -3.5558   -3.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -4.5474   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -5.6176   -4.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -5.8870   -5.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3899   -7.3064   -5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0793   -7.5023   -7.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -7.4926   -4.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -8.3453   -5.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6208   -8.1031   -4.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1589   -6.6524   -4.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -6.3356   -5.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0742   -6.7077   -6.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -6.5463   -2.7828 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0736   -7.2378   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -5.0969   -2.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6963   -4.2275   -2.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8556   -4.6043   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -2.6474   -2.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8188   -2.3329   -3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2348   -1.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1952   -0.7166   -1.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8487    0.0205   -0.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9603    1.5200   -0.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7213    2.4251   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.5626    0.8721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7654    2.8302    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    4.9906    1.8461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8298    4.6620    3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    3.6134    3.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897    2.3544    3.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.2404    4.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7510   -0.0579    3.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1629   -0.3904    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.3797    5.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    0.3118    6.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.7054    6.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252    2.8598    7.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    3.8705    5.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2702    5.0342    5.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    6.0869    6.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7588    7.0225    5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    8.1596    5.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8251    8.9220    6.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6069   10.0345    7.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    7.9780    7.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1387    8.6352    8.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    6.7236    7.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1993    5.7877    8.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    6.4115    1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1204    7.3643    2.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    6.7373    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    6.5533   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    4.9008   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    6.4353   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9425   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    6.3319   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    3.1951    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.5368    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.1350   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    2.4861   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -0.2078   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2998   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.2016   -4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5017   -3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.3822   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.0870   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.7135   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -3.8080   -4.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -5.1732   -5.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -5.7206   -6.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -7.3694   -7.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -8.5079   -7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -6.7809   -7.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -6.7726   -4.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -7.3537   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -8.4975   -4.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -9.3542   -5.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -8.3581   -6.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -8.3978   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -8.8054   -4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.8762   -4.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -5.2656   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -6.3614   -7.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -7.0225   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -8.1907   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -4.6787   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -5.0892   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -5.6428   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -4.0290   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -4.4789   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -3.0002   -3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -2.4027   -4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.3398   -3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.6923   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.6125   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.3129   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -0.5725   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.4884   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.9891   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.6139   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.4108   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2988    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8441    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    3.4322    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    5.0014    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    3.6497    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    1.2150    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0580    3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.9117    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.7089    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    1.3441    5.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.5863    7.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.6832    6.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.7348    7.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    3.9793    5.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    5.6967    6.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    8.8139    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    7.8476    5.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    9.3092    6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   10.6651    6.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    7.7079    8.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    9.4988    9.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    6.9706    7.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    6.3138    9.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    6.4991    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    6.9798    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    7.7898   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    7.0908   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 61  1  0  0  0  0
 41 50  1  0  0  0  0
 50 48  1  0  0  0  0
 48 46  1  0  0  0  0
 46 43  1  0  0  0  0
 43 42  1  0  0  0  0
 42 41  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 35 36  1  6  0  0  0
 44 45  1  0  0  0  0
 61 63  1  0  0  0  0
  9 10  1  6  0  0  0
  7  8  1  0  0  0  0
 30 31  1  6  0  0  0
  6 35  1  0  0  0  0
 14 28  1  0  0  0  0
 35 34  1  0  0  0  0
  9  8  1  0  0  0  0
  9 34  1  0  0  0  0
 63  2  1  0  0  0  0
 14 15  2  0  0  0  0
 28 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 22  1  0  0  0  0
 15 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 34110  1  1  0  0  0
 32 30  1  0  0  0  0
 11 30  1  0  0  0  0
 15 16  1  0  0  0  0
 63 64  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  6  0  0  0
 61 62  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  0  0  0  0
 30 28  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
  9 11  1  0  0  0  0
 39 40  1  0  0  0  0
  7  6  1  0  0  0  0
 35 37  1  0  0  0  0
 52 59  1  0  0  0  0
 59 57  1  0  0  0  0
 57 55  1  0  0  0  0
 55 54  1  0  0  0  0
 54 53  1  0  0  0  0
 53 52  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
  4 39  1  0  0  0  0
 28 29  1  1  0  0  0
  6  5  1  0  0  0  0
 37 38  1  0  0  0  0
  4  5  1  0  0  0  0
 43 44  1  0  0  0  0
 41 40  1  0  0  0  0
 52 51  1  0  0  0  0
  4 69  1  1  0  0  0
 63139  1  6  0  0  0
 61137  1  6  0  0  0
 62138  1  0  0  0  0
 39117  1  1  0  0  0
  2 68  1  6  0  0  0
  7 71  1  0  0  0  0
  7 72  1  0  0  0  0
  6 70  1  1  0  0  0
  8 73  1  0  0  0  0
  8 74  1  0  0  0  0
 33108  1  0  0  0  0
 33109  1  0  0  0  0
 32106  1  0  0  0  0
 32107  1  0  0  0  0
 13 80  1  0  0  0  0
 12 79  1  0  0  0  0
 11 78  1  1  0  0  0
 37114  1  0  0  0  0
 37115  1  0  0  0  0
 29100  1  0  0  0  0
 29101  1  0  0  0  0
 29102  1  0  0  0  0
 36111  1  0  0  0  0
 36112  1  0  0  0  0
 36113  1  0  0  0  0
 10 75  1  0  0  0  0
 10 76  1  0  0  0  0
 10 77  1  0  0  0  0
 31103  1  0  0  0  0
 31104  1  0  0  0  0
 31105  1  0  0  0  0
 24 95  1  0  0  0  0
 27 98  1  0  0  0  0
 27 99  1  0  0  0  0
 25 96  1  6  0  0  0
 21 91  1  0  0  0  0
 21 92  1  0  0  0  0
 20 89  1  0  0  0  0
 20 90  1  0  0  0  0
 16 81  1  0  0  0  0
 16 82  1  0  0  0  0
 26 97  1  0  0  0  0
 18 83  1  0  0  0  0
 18 84  1  0  0  0  0
 18 85  1  0  0  0  0
 19 86  1  0  0  0  0
 19 87  1  0  0  0  0
 19 88  1  0  0  0  0
 23 93  1  0  0  0  0
 23 94  1  0  0  0  0
 41118  1  1  0  0  0
 46123  1  6  0  0  0
 47124  1  0  0  0  0
 48125  1  1  0  0  0
 49126  1  0  0  0  0
 50127  1  6  0  0  0
 44120  1  0  0  0  0
 44121  1  0  0  0  0
 43119  1  1  0  0  0
 45122  1  0  0  0  0
 64140  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
 52128  1  1  0  0  0
 55131  1  6  0  0  0
 56132  1  0  0  0  0
 57133  1  1  0  0  0
 58134  1  0  0  0  0
 59135  1  6  0  0  0
 60136  1  0  0  0  0
 54129  1  0  0  0  0
 54130  1  0  0  0  0
 38116  1  0  0  0  0
M  END
Download

3D MOL for NP0030162 (rotundioside V)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
   -0.2273    5.5113   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    5.8100   -0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4278    4.5932   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    4.0058    0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6054    3.4632    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    2.0660   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4420    1.8322   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    0.3693   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -0.2470   -2.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3330    0.3857   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.8244   -2.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2896   -2.3398   -3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -3.5558   -3.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -4.5474   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -5.6176   -4.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -5.8870   -5.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -7.3064   -5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0793   -7.5023   -7.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -7.4926   -4.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -8.3453   -5.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -8.1031   -4.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -6.6524   -4.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -6.3356   -5.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -6.7077   -6.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -6.5463   -2.7828 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0736   -7.2378   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -5.0969   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -4.2275   -2.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8556   -4.6043   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -2.6474   -2.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8188   -2.3329   -3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2348   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.7166   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.0205   -0.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9603    1.5200   -0.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7213    2.4251   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.5626    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    2.8302    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    4.9906    1.8461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8298    4.6620    3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    3.6134    3.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897    2.3544    3.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.2404    4.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7510   -0.0579    3.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.3904    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.3797    5.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    0.3118    6.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.7054    6.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252    2.8598    7.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    3.8705    5.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2702    5.0342    5.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    6.0869    6.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7588    7.0225    5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    8.1596    5.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    8.9220    6.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6069   10.0345    7.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    7.9780    7.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1387    8.6352    8.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    6.7236    7.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1993    5.7877    8.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    6.4115    1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1204    7.3643    2.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    6.7373    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    6.5533   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    4.9008   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    6.4353   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9425   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    6.3319   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    3.1951    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.5368    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.1350   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    2.4861   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -0.2078   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2998   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.2016   -4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5017   -3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.3822   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.0870   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.7135   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -3.8080   -4.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -5.1732   -5.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -5.7206   -6.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -7.3694   -7.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -8.5079   -7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -6.7809   -7.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -6.7726   -4.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -7.3537   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -8.4975   -4.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -9.3542   -5.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -8.3581   -6.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -8.3978   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -8.8054   -4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.8762   -4.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -5.2656   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -6.3614   -7.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -7.0225   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -8.1907   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -4.6787   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -5.0892   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -5.6428   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -4.0290   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -4.4789   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -3.0002   -3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -2.4027   -4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.3398   -3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.6923   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.6125   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.3129   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -0.5725   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.4884   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.9891   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.6139   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.4108   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2988    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8441    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    3.4322    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    5.0014    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    3.6497    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    1.2150    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0580    3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.9117    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.7089    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    1.3441    5.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.5863    7.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.6832    6.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.7348    7.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    3.9793    5.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    5.6967    6.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    8.8139    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    7.8476    5.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    9.3092    6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   10.6651    6.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    7.7079    8.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    9.4988    9.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    6.9706    7.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    6.3138    9.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    6.4991    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    6.9798    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    7.7898   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    7.0908   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 61  1  0
 41 50  1  0
 50 48  1  0
 48 46  1  0
 46 43  1  0
 43 42  1  0
 42 41  1  0
 46 47  1  0
 48 49  1  0
 50 51  1  0
 35 36  1  6
 44 45  1  0
 61 63  1  0
  9 10  1  6
  7  8  1  0
 30 31  1  6
  6 35  1  0
 14 28  1  0
 35 34  1  0
  9  8  1  0
  9 34  1  0
 63  2  1  0
 14 15  2  0
 28 27  1  0
 27 25  1  0
 25 22  1  0
 15 22  1  0
  2  3  1  0
  3  4  1  0
 34 33  1  0
 33 32  1  0
 34110  1  1
 32 30  1  0
 11 30  1  0
 15 16  1  0
 63 64  1  0
 22 21  1  0
  2  1  1  0
 21 20  1  0
 20 17  1  0
 17 16  1  0
 25 26  1  0
 17 18  1  6
 61 62  1  0
 17 19  1  0
 11 12  1  0
 22 23  1  6
 24 23  1  0
 30 28  1  0
 14 13  1  0
 13 12  2  0
  9 11  1  0
 39 40  1  0
  7  6  1  0
 35 37  1  0
 52 59  1  0
 59 57  1  0
 57 55  1  0
 55 54  1  0
 54 53  1  0
 53 52  1  0
 55 56  1  0
 57 58  1  0
 59 60  1  0
  4 39  1  0
 28 29  1  1
  6  5  1  0
 37 38  1  0
  4  5  1  0
 43 44  1  0
 41 40  1  0
 52 51  1  0
  4 69  1  1
 63139  1  6
 61137  1  6
 62138  1  0
 39117  1  1
  2 68  1  6
  7 71  1  0
  7 72  1  0
  6 70  1  1
  8 73  1  0
  8 74  1  0
 33108  1  0
 33109  1  0
 32106  1  0
 32107  1  0
 13 80  1  0
 12 79  1  0
 11 78  1  1
 37114  1  0
 37115  1  0
 29100  1  0
 29101  1  0
 29102  1  0
 36111  1  0
 36112  1  0
 36113  1  0
 10 75  1  0
 10 76  1  0
 10 77  1  0
 31103  1  0
 31104  1  0
 31105  1  0
 24 95  1  0
 27 98  1  0
 27 99  1  0
 25 96  1  6
 21 91  1  0
 21 92  1  0
 20 89  1  0
 20 90  1  0
 16 81  1  0
 16 82  1  0
 26 97  1  0
 18 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 19 88  1  0
 23 93  1  0
 23 94  1  0
 41118  1  1
 46123  1  6
 47124  1  0
 48125  1  1
 49126  1  0
 50127  1  6
 44120  1  0
 44121  1  0
 43119  1  1
 45122  1  0
 64140  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
 52128  1  1
 55131  1  6
 56132  1  0
 57133  1  1
 58134  1  0
 59135  1  6
 60136  1  0
 54129  1  0
 54130  1  0
 38116  1  0
M  END
Download

3D SDF for NP0030162 (rotundioside V)


  Mrv1652306192123353D          

140147  0  0  0  0            999 V2000
   -0.2273    5.5113   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    5.8100   -0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4278    4.5932   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    4.0058    0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6054    3.4632    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    2.0660   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4420    1.8322   -1.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5015    0.3693   -1.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8819   -0.2470   -2.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3330    0.3857   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.8244   -2.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2896   -2.3398   -3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -3.5558   -3.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -4.5474   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -5.6176   -4.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -5.8870   -5.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3899   -7.3064   -5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0793   -7.5023   -7.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -7.4926   -4.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -8.3453   -5.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6208   -8.1031   -4.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1589   -6.6524   -4.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -6.3356   -5.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0742   -6.7077   -6.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -6.5463   -2.7828 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0736   -7.2378   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -5.0969   -2.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6963   -4.2275   -2.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8556   -4.6043   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -2.6474   -2.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8188   -2.3329   -3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2348   -1.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1952   -0.7166   -1.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8487    0.0205   -0.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9603    1.5200   -0.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7213    2.4251   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.5626    0.8721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7654    2.8302    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    4.9906    1.8461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8298    4.6620    3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    3.6134    3.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897    2.3544    3.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.2404    4.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7510   -0.0579    3.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1629   -0.3904    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.3797    5.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    0.3118    6.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.7054    6.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252    2.8598    7.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    3.8705    5.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2702    5.0342    5.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    6.0869    6.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7588    7.0225    5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    8.1596    5.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8251    8.9220    6.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6069   10.0345    7.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    7.9780    7.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1387    8.6352    8.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    6.7236    7.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1993    5.7877    8.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    6.4115    1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1204    7.3643    2.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    6.7373    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    6.5533   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    4.9008   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    6.4353   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9425   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    6.3319   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    3.1951    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.5368    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.1350   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    2.4861   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -0.2078   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2998   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.2016   -4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5017   -3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.3822   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.0870   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.7135   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -3.8080   -4.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -5.1732   -5.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -5.7206   -6.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -7.3694   -7.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -8.5079   -7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -6.7809   -7.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -6.7726   -4.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -7.3537   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -8.4975   -4.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -9.3542   -5.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -8.3581   -6.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -8.3978   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -8.8054   -4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.8762   -4.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -5.2656   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -6.3614   -7.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -7.0225   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -8.1907   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -4.6787   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -5.0892   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -5.6428   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -4.0290   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -4.4789   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -3.0002   -3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -2.4027   -4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.3398   -3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.6923   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.6125   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.3129   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -0.5725   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.4884   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.9891   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.6139   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.4108   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2988    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8441    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    3.4322    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    5.0014    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    3.6497    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    1.2150    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0580    3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.9117    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.7089    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    1.3441    5.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.5863    7.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.6832    6.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.7348    7.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    3.9793    5.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    5.6967    6.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    8.8139    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    7.8476    5.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    9.3092    6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   10.6651    6.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    7.7079    8.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    9.4988    9.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    6.9706    7.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    6.3138    9.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    6.4991    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    6.9798    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    7.7898   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    7.0908   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 61  1  0  0  0  0
 41 50  1  0  0  0  0
 50 48  1  0  0  0  0
 48 46  1  0  0  0  0
 46 43  1  0  0  0  0
 43 42  1  0  0  0  0
 42 41  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 35 36  1  6  0  0  0
 44 45  1  0  0  0  0
 61 63  1  0  0  0  0
  9 10  1  6  0  0  0
  7  8  1  0  0  0  0
 30 31  1  6  0  0  0
  6 35  1  0  0  0  0
 14 28  1  0  0  0  0
 35 34  1  0  0  0  0
  9  8  1  0  0  0  0
  9 34  1  0  0  0  0
 63  2  1  0  0  0  0
 14 15  2  0  0  0  0
 28 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 22  1  0  0  0  0
 15 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 34110  1  1  0  0  0
 32 30  1  0  0  0  0
 11 30  1  0  0  0  0
 15 16  1  0  0  0  0
 63 64  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  6  0  0  0
 61 62  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  0  0  0  0
 30 28  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
  9 11  1  0  0  0  0
 39 40  1  0  0  0  0
  7  6  1  0  0  0  0
 35 37  1  0  0  0  0
 52 59  1  0  0  0  0
 59 57  1  0  0  0  0
 57 55  1  0  0  0  0
 55 54  1  0  0  0  0
 54 53  1  0  0  0  0
 53 52  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
  4 39  1  0  0  0  0
 28 29  1  1  0  0  0
  6  5  1  0  0  0  0
 37 38  1  0  0  0  0
  4  5  1  0  0  0  0
 43 44  1  0  0  0  0
 41 40  1  0  0  0  0
 52 51  1  0  0  0  0
  4 69  1  1  0  0  0
 63139  1  6  0  0  0
 61137  1  6  0  0  0
 62138  1  0  0  0  0
 39117  1  1  0  0  0
  2 68  1  6  0  0  0
  7 71  1  0  0  0  0
  7 72  1  0  0  0  0
  6 70  1  1  0  0  0
  8 73  1  0  0  0  0
  8 74  1  0  0  0  0
 33108  1  0  0  0  0
 33109  1  0  0  0  0
 32106  1  0  0  0  0
 32107  1  0  0  0  0
 13 80  1  0  0  0  0
 12 79  1  0  0  0  0
 11 78  1  1  0  0  0
 37114  1  0  0  0  0
 37115  1  0  0  0  0
 29100  1  0  0  0  0
 29101  1  0  0  0  0
 29102  1  0  0  0  0
 36111  1  0  0  0  0
 36112  1  0  0  0  0
 36113  1  0  0  0  0
 10 75  1  0  0  0  0
 10 76  1  0  0  0  0
 10 77  1  0  0  0  0
 31103  1  0  0  0  0
 31104  1  0  0  0  0
 31105  1  0  0  0  0
 24 95  1  0  0  0  0
 27 98  1  0  0  0  0
 27 99  1  0  0  0  0
 25 96  1  6  0  0  0
 21 91  1  0  0  0  0
 21 92  1  0  0  0  0
 20 89  1  0  0  0  0
 20 90  1  0  0  0  0
 16 81  1  0  0  0  0
 16 82  1  0  0  0  0
 26 97  1  0  0  0  0
 18 83  1  0  0  0  0
 18 84  1  0  0  0  0
 18 85  1  0  0  0  0
 19 86  1  0  0  0  0
 19 87  1  0  0  0  0
 19 88  1  0  0  0  0
 23 93  1  0  0  0  0
 23 94  1  0  0  0  0
 41118  1  1  0  0  0
 46123  1  6  0  0  0
 47124  1  0  0  0  0
 48125  1  1  0  0  0
 49126  1  0  0  0  0
 50127  1  6  0  0  0
 44120  1  0  0  0  0
 44121  1  0  0  0  0
 43119  1  1  0  0  0
 45122  1  0  0  0  0
 64140  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
 52128  1  1  0  0  0
 55131  1  6  0  0  0
 56132  1  0  0  0  0
 57133  1  1  0  0  0
 58134  1  0  0  0  0
 59135  1  6  0  0  0
 60136  1  0  0  0  0
 54129  1  0  0  0  0
 54130  1  0  0  0  0
 38116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])C6=C7C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-22-31(53)34(56)37(64-41-38(35(57)33(55)26(18-48)61-41)63-39-36(58)32(54)25(51)19-59-39)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
WQPVRECEROPAJJ-TWFPTENTSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.108

> <EXACT_MASS>
912.508250987

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.61705617512996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-0.43005405566666455

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.537573969276838

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.025698404691795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0000592572446

> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997

> <JCHEM_REFRACTIVITY>
227.5559000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0030162 (rotundioside V)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
   -0.2273    5.5113   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    5.8100   -0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4278    4.5932   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    4.0058    0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6054    3.4632    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    2.0660   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4420    1.8322   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    0.3693   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -0.2470   -2.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3330    0.3857   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.8244   -2.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2896   -2.3398   -3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -3.5558   -3.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -4.5474   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -5.6176   -4.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -5.8870   -5.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -7.3064   -5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0793   -7.5023   -7.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -7.4926   -4.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -8.3453   -5.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -8.1031   -4.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -6.6524   -4.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -6.3356   -5.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -6.7077   -6.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -6.5463   -2.7828 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0736   -7.2378   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -5.0969   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -4.2275   -2.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8556   -4.6043   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -2.6474   -2.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8188   -2.3329   -3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2348   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.7166   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.0205   -0.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9603    1.5200   -0.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7213    2.4251   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.5626    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    2.8302    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    4.9906    1.8461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8298    4.6620    3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    3.6134    3.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897    2.3544    3.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.2404    4.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7510   -0.0579    3.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.3904    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.3797    5.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    0.3118    6.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    2.7054    6.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252    2.8598    7.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    3.8705    5.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2702    5.0342    5.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    6.0869    6.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7588    7.0225    5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    8.1596    5.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    8.9220    6.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6069   10.0345    7.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    7.9780    7.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1387    8.6352    8.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    6.7236    7.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1993    5.7877    8.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    6.4115    1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1204    7.3643    2.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    6.7373    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    6.5533   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    4.9008   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    6.4353   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9425   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    6.3319   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    3.1951    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.5368    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.1350   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    2.4861   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -0.2078   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2998   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.2016   -4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5017   -3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.3822   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.0870   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.7135   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -3.8080   -4.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -5.1732   -5.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -5.7206   -6.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -7.3694   -7.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -8.5079   -7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -6.7809   -7.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -6.7726   -4.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -7.3537   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -8.4975   -4.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -9.3542   -5.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -8.3581   -6.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -8.3978   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -8.8054   -4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.8762   -4.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -5.2656   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -6.3614   -7.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -7.0225   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -8.1907   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -4.6787   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -5.0892   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -5.6428   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -4.0290   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -4.4789   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -3.0002   -3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -2.4027   -4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.3398   -3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.6923   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.6125   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.3129   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -0.5725   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.4884   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.9891   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.6139   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.4108   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2988    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8441    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    3.4322    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    5.0014    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    3.6497    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    1.2150    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0580    3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.9117    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.7089    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    1.3441    5.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.5863    7.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.6832    6.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.7348    7.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    3.9793    5.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    5.6967    6.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    8.8139    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    7.8476    5.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    9.3092    6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   10.6651    6.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    7.7079    8.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    9.4988    9.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    6.9706    7.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    6.3138    9.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    6.4991    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    6.9798    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    7.7898   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    7.0908   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 61  1  0
 41 50  1  0
 50 48  1  0
 48 46  1  0
 46 43  1  0
 43 42  1  0
 42 41  1  0
 46 47  1  0
 48 49  1  0
 50 51  1  0
 35 36  1  6
 44 45  1  0
 61 63  1  0
  9 10  1  6
  7  8  1  0
 30 31  1  6
  6 35  1  0
 14 28  1  0
 35 34  1  0
  9  8  1  0
  9 34  1  0
 63  2  1  0
 14 15  2  0
 28 27  1  0
 27 25  1  0
 25 22  1  0
 15 22  1  0
  2  3  1  0
  3  4  1  0
 34 33  1  0
 33 32  1  0
 34110  1  1
 32 30  1  0
 11 30  1  0
 15 16  1  0
 63 64  1  0
 22 21  1  0
  2  1  1  0
 21 20  1  0
 20 17  1  0
 17 16  1  0
 25 26  1  0
 17 18  1  6
 61 62  1  0
 17 19  1  0
 11 12  1  0
 22 23  1  6
 24 23  1  0
 30 28  1  0
 14 13  1  0
 13 12  2  0
  9 11  1  0
 39 40  1  0
  7  6  1  0
 35 37  1  0
 52 59  1  0
 59 57  1  0
 57 55  1  0
 55 54  1  0
 54 53  1  0
 53 52  1  0
 55 56  1  0
 57 58  1  0
 59 60  1  0
  4 39  1  0
 28 29  1  1
  6  5  1  0
 37 38  1  0
  4  5  1  0
 43 44  1  0
 41 40  1  0
 52 51  1  0
  4 69  1  1
 63139  1  6
 61137  1  6
 62138  1  0
 39117  1  1
  2 68  1  6
  7 71  1  0
  7 72  1  0
  6 70  1  1
  8 73  1  0
  8 74  1  0
 33108  1  0
 33109  1  0
 32106  1  0
 32107  1  0
 13 80  1  0
 12 79  1  0
 11 78  1  1
 37114  1  0
 37115  1  0
 29100  1  0
 29101  1  0
 29102  1  0
 36111  1  0
 36112  1  0
 36113  1  0
 10 75  1  0
 10 76  1  0
 10 77  1  0
 31103  1  0
 31104  1  0
 31105  1  0
 24 95  1  0
 27 98  1  0
 27 99  1  0
 25 96  1  6
 21 91  1  0
 21 92  1  0
 20 89  1  0
 20 90  1  0
 16 81  1  0
 16 82  1  0
 26 97  1  0
 18 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 19 88  1  0
 23 93  1  0
 23 94  1  0
 41118  1  1
 46123  1  6
 47124  1  0
 48125  1  1
 49126  1  0
 50127  1  6
 44120  1  0
 44121  1  0
 43119  1  1
 45122  1  0
 64140  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
 52128  1  1
 55131  1  6
 56132  1  0
 57133  1  1
 58134  1  0
 59135  1  6
 60136  1  0
 54129  1  0
 54130  1  0
 38116  1  0
M  END
Download

PDB for NP0030162 (rotundioside V)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.227   5.511  -2.194  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.965   5.810  -0.895  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.428   4.593  -0.293  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.586   4.006   0.707  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.605   3.463   0.121  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.517   2.066  -0.207  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.442   1.832  -1.375  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.501   0.369  -1.809  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.882  -0.247  -2.180  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.333   0.386  -3.515  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.733  -1.824  -2.308  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.290  -2.340  -3.299  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.239  -3.556  -3.870  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.818  -4.547  -3.629  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.024  -5.618  -4.444  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.211  -5.887  -5.712  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.390  -7.306  -5.776  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.079  -7.502  -7.140  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.452  -7.493  -4.674  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.737  -8.345  -5.637  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.621  -8.103  -4.413  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.159  -6.652  -4.217  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.330  -6.336  -5.215  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.074  -6.708  -6.562  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.793  -6.546  -2.783  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.074  -7.238  -1.763  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.991  -5.097  -2.343  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.696  -4.228  -2.395  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.856  -4.604  -1.130  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.072  -2.647  -2.438  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.819  -2.333  -3.778  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.008  -2.235  -1.276  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.195  -0.717  -1.127  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.849   0.021  -0.962  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.960   1.520  -0.478  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.721   2.425  -1.473  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.756   1.563   0.872  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.765   2.830   1.521  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.202   4.991   1.846  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.830   4.662   3.102  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.160   3.613   3.817  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.690   2.354   3.404  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.148   1.240   4.137  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.751  -0.058   3.573  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.163  -0.390   2.312  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.476   1.380   5.628  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.100   0.312   6.386  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.073   2.705   6.151  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.325   2.860   7.526  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.439   3.870   5.311  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.270   5.034   5.759  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.574   6.087   6.221  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.759   7.022   5.159  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.520   8.160   5.561  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.825   8.922   6.688  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.607  10.034   7.128  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.610   7.978   7.872  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.139   8.635   8.906  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.138   6.724   7.429  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.199   5.788   8.524  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.660   6.412   1.496  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.120   7.364   2.427  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.206   6.737   0.074  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.215   6.553  -0.025  0.00  0.00           O+0
HETATM   65  H   UNK     0      -0.853   4.901  -2.854  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.032   6.435  -2.720  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.691   4.942  -2.022  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.891   6.332  -1.168  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.180   3.195   1.137  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.126   1.537   0.669  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.456   2.135  -1.087  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.185   2.486  -2.214  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.956  -0.208  -0.992  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.194   0.300  -2.657  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.999  -0.202  -4.377  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.416   0.502  -3.585  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.914   1.382  -3.676  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.302  -2.087  -1.332  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.147  -1.714  -3.528  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.055  -3.808  -4.538  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.601  -5.173  -5.860  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.863  -5.721  -6.579  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.371  -7.369  -7.966  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.506  -8.508  -7.226  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.892  -6.781  -7.281  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.270  -6.773  -4.794  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.043  -7.354  -3.669  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.888  -8.498  -4.716  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.309  -9.354  -5.567  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.353  -8.358  -6.542  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.016  -8.398  -3.548  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.464  -8.805  -4.439  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.237  -6.876  -4.919  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.567  -5.266  -5.207  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.806  -6.361  -7.101  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.783  -7.022  -2.789  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.230  -8.191  -1.872  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.786  -4.679  -2.962  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.388  -5.089  -1.319  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.514  -5.643  -1.163  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.067  -4.029  -1.021  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.433  -4.479  -0.209  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.664  -3.000  -3.957  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.169  -2.403  -4.655  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.264  -1.340  -3.793  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.997  -2.692  -1.400  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.614  -2.612  -0.325  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.767  -0.313  -1.967  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.824  -0.573  -0.244  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.370  -0.488  -0.108  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.685   1.989  -1.753  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.158   2.614  -2.387  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.938   3.411  -1.046  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.805   1.299   0.716  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.339   0.844   1.585  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.197   3.432   0.999  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.882   5.001   2.013  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.920   3.650   3.630  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.938   1.215   3.978  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.827   0.058   3.405  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.592  -0.912   4.238  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.736  -0.709   2.502  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.561   1.344   5.789  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.007   0.586   7.322  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.171   2.683   6.162  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.015   3.735   7.819  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.521   3.979   5.466  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.547   5.697   6.549  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.640   8.814   4.690  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.531   7.848   5.851  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.145   9.309   6.354  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.657  10.665   6.386  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.570   7.708   8.330  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.304   9.499   9.033  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.176   6.971   7.173  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.539   6.314   9.277  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.750   6.499   1.581  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.269   6.980   3.320  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.399   7.790  -0.163  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.530   7.091  -0.771  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2   63    3    1   68                                             
CONECT    3    2    4                                                       
CONECT    4    3   39    5   69                                             
CONECT    5    6    4                                                       
CONECT    6   35    7    5   70                                             
CONECT    7    8    6   71   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9   10    8   34   11                                             
CONECT   10    9   75   76   77                                             
CONECT   11   30   12    9   78                                             
CONECT   12   11   13   79                                                  
CONECT   13   14   12   80                                                  
CONECT   14   28   15   13                                                  
CONECT   15   14   22   16                                                  
CONECT   16   15   17   81   82                                             
CONECT   17   20   16   18   19                                             
CONECT   18   17   83   84   85                                             
CONECT   19   17   86   87   88                                             
CONECT   20   21   17   89   90                                             
CONECT   21   22   20   91   92                                             
CONECT   22   25   15   21   23                                             
CONECT   23   22   24   93   94                                             
CONECT   24   23   95                                                       
CONECT   25   27   22   26   96                                             
CONECT   26   25   97                                                       
CONECT   27   28   25   98   99                                             
CONECT   28   14   27   30   29                                             
CONECT   29   28  100  101  102                                             
CONECT   30   31   32   11   28                                             
CONECT   31   30  103  104  105                                             
CONECT   32   33   30  106  107                                             
CONECT   33   34   32  108  109                                             
CONECT   34   35    9   33  110                                             
CONECT   35   36    6   34   37                                             
CONECT   36   35  111  112  113                                             
CONECT   37   35   38  114  115                                             
CONECT   38   37  116                                                       
CONECT   39   61   40    4  117                                             
CONECT   40   39   41                                                       
CONECT   41   50   42   40  118                                             
CONECT   42   43   41                                                       
CONECT   43   46   42   44  119                                             
CONECT   44   45   43  120  121                                             
CONECT   45   44  122                                                       
CONECT   46   48   43   47  123                                             
CONECT   47   46  124                                                       
CONECT   48   50   46   49  125                                             
CONECT   49   48  126                                                       
CONECT   50   41   48   51  127                                             
CONECT   51   50   52                                                       
CONECT   52   59   53   51  128                                             
CONECT   53   54   52                                                       
CONECT   54   55   53  129  130                                             
CONECT   55   57   54   56  131                                             
CONECT   56   55  132                                                       
CONECT   57   59   55   58  133                                             
CONECT   58   57  134                                                       
CONECT   59   52   57   60  135                                             
CONECT   60   59  136                                                       
CONECT   61   39   63   62  137                                             
CONECT   62   61  138                                                       
CONECT   63   61    2   64  139                                             
CONECT   64   63  140                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    4                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75   10                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   29                                                            
CONECT  101   29                                                            
CONECT  102   29                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   32                                                            
CONECT  108   33                                                            
CONECT  109   33                                                            
CONECT  110   34                                                            
CONECT  111   36                                                            
CONECT  112   36                                                            
CONECT  113   36                                                            
CONECT  114   37                                                            
CONECT  115   37                                                            
CONECT  116   38                                                            
CONECT  117   39                                                            
CONECT  118   41                                                            
CONECT  119   43                                                            
CONECT  120   44                                                            
CONECT  121   44                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   47                                                            
CONECT  125   48                                                            
CONECT  126   49                                                            
CONECT  127   50                                                            
CONECT  128   52                                                            
CONECT  129   54                                                            
CONECT  130   54                                                            
CONECT  131   55                                                            
CONECT  132   56                                                            
CONECT  133   57                                                            
CONECT  134   58                                                            
CONECT  135   59                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   64                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  294    0
END
Download

3D PDB for NP0030162 (rotundioside V)

Download
SMILES for NP0030162 (rotundioside V)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])C6=C7C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Download
INCHI for NP0030162 (rotundioside V)
InChI=1S/C47H76O17/c1-22-31(53)34(56)37(64-41-38(35(57)33(55)26(18-48)61-41)63-39-36(58)32(54)25(51)19-59-39)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC47H76O17
Average Mass913.1080 Da
Monoisotopic Mass912.50825 Da
IUPAC Name(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])C6=C7C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C47H76O17/c1-22-31(53)34(56)37(64-41-38(35(57)33(55)26(18-48)61-41)63-39-36(58)32(54)25(51)19-59-39)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1
InChI KeyWQPVRECEROPAJJ-TWFPTENTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bupleurum rotundifoliumJEOL database
    • Fujioka, T., et al, Chem. Pharm. Bull. 54, 1694 (2006)
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
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.84ALOGPS
logP-0.43ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)12.03ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area277.91 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity227.56 m³·mol⁻¹ChemAxon
Polarizability99.62 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17255874  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16097926  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fujioka, T., et al. (2006). Fujioka, T., et al, Chem. Pharm. Bull. 54, 1694 (2006). Chem. Pharm. Bull..