NP-MRD: Showing NP-Card for 16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid (NP0008491)

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Record Information

Version

2.0

Created at

2020-12-09 06:04:04 UTC

Updated at

2021-07-15 17:00:34 UTC

NP-MRD ID

NP0008491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid

Provided By

NPAtlas

Description

J3.564.687F belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid is found in Xylaria polymorpha. Based on a literature review very few articles have been published on J3.564.687F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

 76 79  0  0  0  0            999 V2000
    0.6685    2.2307    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    1.6693    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5441    1.6127   -0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5868    0.7306    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7072    0.7486   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.0456    0.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9947   -1.0456   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.5497   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1039   -3.0833   -0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5417   -3.3175    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -1.1389   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3894   -0.6487   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -0.0887    0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4029   -0.6691    2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8345    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3615    1.6131   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.6421   -0.1411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1083    2.4199    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4385    1.0061   -0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7092    0.1412    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7551    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9384    1.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1466   -0.6809   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4381   -1.2763   -0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045   -2.7987   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439   -1.1083    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.5428    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -1.5634    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.8668   -1.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6965   -0.1474   -2.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3080    1.0904   -1.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9180    0.7610   -0.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7169    1.6940    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.3014    0.7109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0806    1.3483    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.9778    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.5782    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.1597   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.6337   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.0803    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.2951    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.4926    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.3894   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -3.4728   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -3.5619   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -4.0237    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231   -2.0037    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    0.3053   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    0.5332    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -1.4486    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.4683    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.4240   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    3.6661    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    2.6786   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    3.1901   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.5892    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.8970   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.4086    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.9828    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.2957    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.2292   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -2.9920   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -3.2581    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -3.2511   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -0.8695    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.7247   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.1795   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.8019   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.2011   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    1.7822   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.5737   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6755    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    2.7273    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.4879    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1253    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4019   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 20 34  1  0  0  0  0
 34  2  1  0  0  0  0
 15  6  1  0  0  0  0
 32 19  1  0  0  0  0
 32 23  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  6 42  1  1  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  1  0  0  0
 12 48  1  0  0  0  0
 13 49  1  1  0  0  0
 14 50  1  0  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  6  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  6  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    0.6685    2.2307    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    1.6693    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5441    1.6127   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.7306    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.7486   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.0456    0.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9947   -1.0456   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.5497   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1039   -3.0833   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -3.3175    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -1.1389   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3894   -0.6487   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -0.0887    0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4029   -0.6691    2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8345    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3615    1.6131   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.6421   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    2.4199    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.0061   -0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7092    0.1412    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7551    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9384    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -0.6809   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4381   -1.2763   -0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045   -2.7987   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439   -1.1083    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.5428    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -1.5634    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.8668   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -0.1474   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    1.0904   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2426    0.3014    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.3483    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.9778    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.5782    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.1597   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.6337   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.0803    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.2951    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.4926    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.3894   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -3.4728   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -3.5619   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -4.0237    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5302    0.3053   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    0.5332    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -1.4486    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6054   -0.8695    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.7247   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.1795   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.8019   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.2011   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    1.7822   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.5737   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6755    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    2.7273    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.4879    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1253    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4019   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 20 34  1  0
 34  2  1  0
 15  6  1  0
 32 19  1  0
 32 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  1
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  1
 12 48  1  0
 13 49  1  1
 14 50  1  0
 15 51  1  1
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  6
 25 62  1  0
 25 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
M  END


  Mrv1652307012119563D          

 76 79  0  0  0  0            999 V2000
    0.6685    2.2307    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    1.6693    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5441    1.6127   -0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5868    0.7306    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7072    0.7486   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.0456    0.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9947   -1.0456   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.5497   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1039   -3.0833   -0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5417   -3.3175    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -1.1389   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3894   -0.6487   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -0.0887    0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4029   -0.6691    2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8345    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3615    1.6131   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.6421   -0.1411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1083    2.4199    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4385    1.0061   -0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7092    0.1412    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7551    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9384    1.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1466   -0.6809   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4381   -1.2763   -0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045   -2.7987   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439   -1.1083    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.5428    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -1.5634    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.8668   -1.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6965   -0.1474   -2.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3080    1.0904   -1.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9180    0.7610   -0.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7169    1.6940    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.3014    0.7109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0806    1.3483    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.9778    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.5782    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.1597   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.6337   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.0803    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.2951    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.4926    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.3894   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -3.4728   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -3.5619   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -4.0237    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231   -2.0037    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    0.3053   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    0.5332    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -1.4486    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.4683    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.4240   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    3.6661    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    2.6786   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    3.1901   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.5892    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.8970   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.4086    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.9828    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.2957    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.2292   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -2.9920   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -3.2581    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -3.2511   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -0.8695    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.7247   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.1795   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.8019   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.2011   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    1.7822   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.5737   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6755    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    2.7273    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.4879    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1253    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4019   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 20 34  1  0  0  0  0
 34  2  1  0  0  0  0
 15  6  1  0  0  0  0
 32 19  1  0  0  0  0
 32 23  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  6 42  1  1  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  1  0  0  0
 12 48  1  0  0  0  0
 13 49  1  1  0  0  0
 14 50  1  0  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  6  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  6  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]12[H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O8/c1-24(11-12-33-22-21(30)20(29)19(28)17(14-27)34-22)10-7-16-15(13-24)5-6-18-25(16,2)8-4-9-26(18,3)23(31)32/h5,16-22,27-30H,4,6-14H2,1-3H3,(H,31,32)/t16-,17+,18+,19+,20-,21+,22-,24+,25+,26-/m0/s1

> <INCHI_KEY>
MHRXJYCBHPYIQC-MLGGFDNOSA-N

> <FORMULA>
C26H42O8

> <MOLECULAR_WEIGHT>
482.614

> <EXACT_MASS>
482.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.210167482535304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1636583029999996

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210987113141275

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.785189720871636

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105599797

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
124.63269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    0.6685    2.2307    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    1.6693    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5441    1.6127   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.7306    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.7486   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.0456    0.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9947   -1.0456   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.5497   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1039   -3.0833   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -3.3175    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -1.1389   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3894   -0.6487   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -0.0887    0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4029   -0.6691    2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8345    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3615    1.6131   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.6421   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    2.4199    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.0061   -0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7092    0.1412    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7551    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9384    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -0.6809   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4381   -1.2763   -0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045   -2.7987   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439   -1.1083    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.5428    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -1.5634    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.8668   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -0.1474   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    1.0904   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.7610   -0.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7169    1.6940    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.3014    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.3483    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.9778    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.5782    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.1597   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.6337   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.0803    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.2951    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.4926    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.3894   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -3.4728   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -3.5619   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -4.0237    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231   -2.0037    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    0.3053   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    0.5332    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -1.4486    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.4683    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.4240   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    3.6661    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    2.6786   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    3.1901   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.5892    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.8970   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.4086    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.9828    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.2957    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.2292   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -2.9920   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -3.2581    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -3.2511   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -0.8695    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.7247   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.1795   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.8019   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.2011   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    1.7822   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.5737   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6755    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    2.7273    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.4879    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1253    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4019   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 20 34  1  0
 34  2  1  0
 15  6  1  0
 32 19  1  0
 32 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  1
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  1
 12 48  1  0
 13 49  1  1
 14 50  1  0
 15 51  1  1
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  6
 25 62  1  0
 25 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.669   2.231   1.891  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.265   1.669   0.520  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.544   1.613  -0.293  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.587   0.731   0.337  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.707   0.749  -0.479  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.731  -0.046   0.030  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.995  -1.046  -0.830  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.235  -1.550  -0.956  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.104  -3.083  -0.867  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.542  -3.317   0.404  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.286  -1.139  -0.023  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.389  -0.649  -0.762  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.944  -0.089   0.978  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.403  -0.669   2.124  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.888   0.835   0.403  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.362   1.613  -0.625  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.646   2.642  -0.141  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.108   2.420   0.123  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.438   1.006  -0.302  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.709   0.141   0.627  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.298  -0.755   1.370  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.768  -0.938   1.302  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.147  -0.681  -0.150  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.438  -1.276  -0.531  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.205  -2.799  -0.601  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.544  -1.108   0.437  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.594  -0.543   0.038  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.416  -1.563   1.737  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.842  -0.867  -1.907  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.697  -0.147  -2.620  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.308   1.090  -1.841  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.918   0.761  -0.410  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.717   1.694   0.474  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.243   0.301   0.711  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.081   1.348   2.450  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.470   2.978   1.804  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.214   2.578   2.452  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.275   1.160  -1.276  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.950   2.634  -0.486  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.797   1.080   1.373  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.170  -0.295   0.409  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.350  -0.493   0.991  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.550  -1.389  -2.032  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.427  -3.473  -1.642  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.101  -3.562  -0.863  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.000  -4.024   0.889  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.723  -2.004   0.559  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.530   0.305  -0.618  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.796   0.533   1.291  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.997  -1.449   2.335  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.544   1.468   1.270  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.950   1.424  -1.503  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.397   3.666   0.230  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.510   2.679  -1.244  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.655   3.190  -0.440  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.299   2.589   1.200  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.954   0.897  -1.319  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.774  -1.409   2.068  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.067  -1.983   1.534  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.286  -0.296   2.011  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.350  -1.229  -0.740  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.148  -2.992  -0.904  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.330  -3.258   0.396  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.838  -3.251  -1.384  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.605  -0.870   2.478  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.119  -1.725  -2.568  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.707  -0.180  -1.912  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.844  -0.802  -2.811  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.104   0.201  -3.590  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.171   1.782  -1.899  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.486   1.574  -2.406  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.421   1.676   1.525  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.574   2.727   0.037  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.791   1.488   0.292  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.127  -0.125   1.688  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.189  -0.402  -0.062  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   17   34                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   15   42                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   11   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10    9   46                                                       
CONECT   11    8   12   13   47                                             
CONECT   12   11   48                                                       
CONECT   13   11   14   15   49                                             
CONECT   14   13   50                                                       
CONECT   15   13   16    6   51                                             
CONECT   16   15   52                                                       
CONECT   17    2   18   53   54                                             
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   32   57                                             
CONECT   20   19   21   34                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   59   60                                             
CONECT   23   22   24   32   61                                             
CONECT   24   23   25   26   29                                             
CONECT   25   24   62   63   64                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   65                                                       
CONECT   29   24   30   66   67                                             
CONECT   30   29   31   68   69                                             
CONECT   31   30   32   70   71                                             
CONECT   32   31   33   19   23                                             
CONECT   33   32   72   73   74                                             
CONECT   34   20    2   75   76                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    0.6685    2.2307    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    1.6693    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5441    1.6127   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.7306    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.7486   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.0456    0.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9947   -1.0456   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.5497   -0.9563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1039   -3.0833   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -3.3175    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -1.1389   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3894   -0.6487   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -0.0887    0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4029   -0.6691    2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8345    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3615    1.6131   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.6421   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    2.4199    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.0061   -0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7092    0.1412    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7551    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9384    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -0.6809   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4381   -1.2763   -0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045   -2.7987   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439   -1.1083    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.5428    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -1.5634    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.8668   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -0.1474   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    1.0904   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.7610   -0.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7169    1.6940    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.3014    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.3483    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.9778    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.5782    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.1597   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.6337   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.0803    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.2951    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.4926    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.3894   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -3.4728   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -3.5619   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -4.0237    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231   -2.0037    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    0.3053   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    0.5332    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -1.4486    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.4683    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.4240   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    3.6661    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    2.6786   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    3.1901   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.5892    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.8970   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.4086    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.9828    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.2957    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.2292   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -2.9920   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -3.2581    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -3.2511   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -0.8695    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.7247   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.1795   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.8019   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.2011   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    1.7822   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.5737   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6755    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    2.7273    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.4879    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1253    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4019   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 20 34  1  0
 34  2  1  0
 15  6  1  0
 32 19  1  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
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  6 42  1  1
  8 43  1  6
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  9 45  1  0
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 34 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,4AR,4BS,7S,10ar)-1,4a,7-trimethyl-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylate	Generator

Chemical Formula

C₂₆H₄₂O₈

Average Mass

482.6140 Da

Monoisotopic Mass

482.28797 Da

IUPAC Name

(1S,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

(1S,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O

InChI Identifier

InChI=1S/C26H42O8/c1-24(11-12-33-22-21(30)20(29)19(28)17(14-27)34-22)10-7-16-15(13-24)5-6-18-25(16,2)8-4-9-26(18,3)23(31)32/h5,16-22,27-30H,4,6-14H2,1-3H3,(H,31,32)/t16-,17+,18+,19+,20-,21+,22-,24+,25+,26-/m0/s1

InChI Key

MHRXJYCBHPYIQC-MLGGFDNOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylaria polymorpha	NPAtlas	19467682

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Pimarane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenanthrene
Hydrophenanthrene
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
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
logP	2.18	ALOGPS
logP	2.16	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.63 m³·mol⁻¹	ChemAxon
Polarizability	53.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000942

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44191466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid (NP0008491)

MOL for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

3D MOL for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

3D SDF for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

3D-SDF for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

PDB for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

3D PDB for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

SMILES for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

INCHI for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

Structure for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)

3D Structure for NP0008491 (16-α-D-glucopyranosyloxyisopimar-7-en-19-oic acid)