NP-MRD: Showing NP-Card for Notoginsenoside T5 (NP0139868)

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Record Information

Version

2.0

Created at

2022-06-29 20:14:24 UTC

Updated at

2022-06-29 20:14:24 UTC

NP-MRD ID

NP0139868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside T5

Description

769932-34-5 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 769932-34-5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222142D          

 53 58  0  0  1  0            999 V2000
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7493    3.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    4.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0933    4.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3736    3.5660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8417    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    4.7776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1552    4.9228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4355    5.6987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0963    6.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9084    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    5.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    7.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    5.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 20 28  1  6  0  0  0
 18 29  1  1  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 31 40  1  6  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  6  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
 16 50  1  6  0  0  0
 13 51  1  6  0  0  0
 11 52  1  1  0  0  0
  2 53  1  0  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    6.7013   -1.9532    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -1.1170    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    0.3172    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131    0.5624    2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    2.0093    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263    2.4890    3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    3.9337    3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    1.5672    4.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.6867    1.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4734   -1.2551    2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.4183    2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -1.1728    0.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6485   -2.5417    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.1174    0.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6847   -1.7676   -0.8587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9701   -2.0013   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.8311   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -0.9732   -1.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5099   -0.5694   -2.5038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5520    0.8769   -2.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.3072   -3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.2944   -4.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.9900   -4.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5124    4.4646    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430    6.1928    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577    3.5235    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262    2.1291    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6149    1.5591   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051    4.1155   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -0.5314    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.0296    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.1073    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.6331   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    1.3088    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  2  3
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 51  1  0
 51 52  1  0
 52 53  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 14  9  1  0
 52 18  1  0
 40 31  1  0
 49 42  1  0
 52 12  1  0
 28 19  1  0
  7 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  8 66  1  0
  5 60  1  0
  4 58  1  0
  4 59  1  0
  3 56  1  0
  3 57  1  0
  1 54  1  0
  1 55  1  0
  9 67  1  6
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  6
 15 76  1  1
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  1
 20 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  1
 24 89  1  0
 26 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  1
 29 97  1  6
 51117  1  0
 51118  1  0
 53119  1  0
 53120  1  0
 53121  1  0
 31 98  1  1
 33 99  1  1
 34100  1  0
 34101  1  0
 35102  1  0
 36103  1  6
 37104  1  0
 38105  1  1
 39106  1  0
 40107  1  6
 42108  1  6
 44109  1  0
 44110  1  0
 45111  1  1
 46112  1  0
 47113  1  6
 48114  1  0
 49115  1  6
 50116  1  0
M  END


  Mrv1652306292222142D          

 53 58  0  0  1  0            999 V2000
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7493    3.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    4.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0933    4.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3736    3.5660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8417    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    4.7776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1552    4.9228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4355    5.6987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0963    6.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9084    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    5.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    7.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    5.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 20 28  1  6  0  0  0
 18 29  1  1  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 31 40  1  6  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  6  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
 16 50  1  6  0  0  0
 13 51  1  6  0  0  0
 11 52  1  1  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,39-,40-,41-/m1/s1

> <INCHI_KEY>
HXAJCOUXPGZOSR-AILNWJDNSA-N

> <FORMULA>
C41H68O12

> <MOLECULAR_WEIGHT>
752.983

> <EXACT_MASS>
752.47107763

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
84.28050359851363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.279398072666668

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.746207585742091

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.115511477150223

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4469748650646589

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
195.78790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.789   5.750   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.265   7.199   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.258   8.376   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.774   8.105   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.297   6.657   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.305   5.479   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.813   6.386   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.337   4.937   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.767   9.282   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.735   9.824   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.749   7.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.226   8.918   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.290   9.189   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.813  10.638   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.180  11.815   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.696  11.544   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.219  10.096   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.343  13.263   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.329  10.909   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.282   8.012   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.351   2.583   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.985   2.670   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   52                                             
CONECT   12   11    8   13                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   50                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   28                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   20                                                            
CONECT   29   18   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   42                                                            
CONECT   50   16                                                            
CONECT   51   13                                                            
CONECT   52   11                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₈O₁₂

Average Mass

752.9830 Da

Monoisotopic Mass

752.47108 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,39-,40-,41-/m1/s1

InChI Key

HXAJCOUXPGZOSR-AILNWJDNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65047899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Notoginsenoside T5 (NP0139868)

MOL for NP0139868 (Notoginsenoside T5)

3D MOL for NP0139868 (Notoginsenoside T5)

3D SDF for NP0139868 (Notoginsenoside T5)

3D-SDF for NP0139868 (Notoginsenoside T5)

PDB for NP0139868 (Notoginsenoside T5)

3D PDB for NP0139868 (Notoginsenoside T5)

SMILES for NP0139868 (Notoginsenoside T5)

INCHI for NP0139868 (Notoginsenoside T5)

Structure for NP0139868 (Notoginsenoside T5)

3D Structure for NP0139868 (Notoginsenoside T5)