NP-MRD: Showing NP-Card for carinatin D (NP0043299)

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Record Information

Version

2.0

Created at

2021-06-21 00:44:51 UTC

Updated at

2021-06-30 00:18:54 UTC

NP-MRD ID

NP0043299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carinatin D

Provided By

JEOL Database JEOL Logo

Description

Rel-Carinatin D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. carinatin D is found in Gardenia carinata. carinatin D was first documented in 2013 (Kongkum, N., et al.). Based on a literature review very few articles have been published on Rel-Carinatin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

 83 87  0  0  0  0            999 V2000
    5.4976    4.2390   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.1264   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.8133   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.6096   -4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.8663   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.4528   -0.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9831    0.7520   -0.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7261    0.8741   -1.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5239    0.0275   -0.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541    0.1773    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -1.4845   -0.9143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7961   -2.0027   -0.9867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7333   -0.7638   -1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0358   -1.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9517    0.1789   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.2814   -1.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1567   -2.2848    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.2645    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -3.6370    0.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0486   -3.5396    2.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7510   -2.8663    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -4.9457    2.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -2.8085    2.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3795   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5425    0.3075   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.8093   -1.1323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0341    2.7921   -0.8773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3538    2.3609   -1.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8270    3.0005   -2.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5181    3.3971   -1.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675    4.8324   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2765    4.9767    0.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8247    6.3596    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    7.3243    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    6.3810    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    7.6674    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    2.9424   -1.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3624    5.1882   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    4.2237   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    1.2922   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.1882    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.3093   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.4691   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.2748    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.2150    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.3292    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.0145   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.6809   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.6498   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6058   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.5445   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.2690   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.9563   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    0.6213   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.0950   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -2.4058   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.1734   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -4.2267    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -4.1321    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.8374    3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.8242    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.3964    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -5.5802    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -5.4314    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.9035    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -1.9276    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0250   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.6829   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5416   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    1.8064   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.2233   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    3.7508   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.9971    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    3.7238   -3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    2.3798   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    5.4889   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    5.2125   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    4.2372    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    4.8277    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    8.3818    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    7.5722    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    8.0201    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    3.4673   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 17 19  1  0  0  0  0
 28  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 30 37  1  0  0  0  0
 14 15  1  0  0  0  0
 30 28  1  0  0  0  0
 17 18  2  0  0  0  0
  9 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 51  1  1  0  0  0
 12 13  1  0  0  0  0
  9 10  1  1  0  0  0
  6 37  1  0  0  0  0
 13 24  1  0  0  0  0
 30 29  1  0  0  0  0
  6  7  1  0  0  0  0
 28 29  1  6  0  0  0
 28 27  1  0  0  0  0
 37  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  8 43  1  6  0  0  0
 30 31  1  1  0  0  0
  8  9  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  6  0  0  0
 32 33  1  0  0  0  0
 24 26  1  0  0  0  0
 33 35  1  0  0  0  0
 13 14  1  0  0  0  0
 33 34  2  0  0  0  0
 26 27  1  0  0  0  0
  2  1  2  3  0  0  0
 14 16  1  0  0  0  0
  3  4  2  0  0  0  0
 24  9  1  0  0  0  0
 35 36  1  0  0  0  0
 16 17  1  0  0  0  0
 20 23  1  1  0  0  0
  6  5  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 14 52  1  6  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 40  1  1  0  0  0
 37 83  1  1  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 23 66  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    5.4976    4.2390   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.1264   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.8133   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.6096   -4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.8663   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.4528   -0.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9831    0.7520   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    0.8741   -1.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5239    0.0275   -0.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541    0.1773    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -1.4845   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -2.0027   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.7638   -1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0358   -1.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9517    0.1789   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.2814   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.2848    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.2645    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -3.6370    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -3.5396    2.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7510   -2.8663    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -4.9457    2.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -2.8085    2.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3795   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5425    0.3075   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.8093   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    2.7921   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    2.3609   -1.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8270    3.0005   -2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    3.3971   -1.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675    4.8324   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    4.9767    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    6.3596    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    7.3243    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    6.3810    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    7.6674    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    2.9424   -1.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3624    5.1882   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    4.2237   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    1.2922   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.1882    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.3093   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.4691   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.2748    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.2150    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.3292    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.0145   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.6809   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.6498   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6058   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.5445   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.2690   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.9563   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    0.6213   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.0950   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -2.4058   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.1734   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -4.2267    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -4.1321    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.8374    3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.8242    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.3964    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -5.5802    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -5.4314    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.9035    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -1.9276    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0250   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.6829   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5416   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    1.8064   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.2233   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    3.7508   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.9971    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    3.7238   -3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    2.3798   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    5.4889   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    5.2125   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    4.2372    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    4.8277    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    8.3818    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    7.5722    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    8.0201    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    3.4673   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 17 19  1  0
 28  8  1  0
 19 20  1  0
 20 21  1  0
 30 37  1  0
 14 15  1  0
 30 28  1  0
 17 18  2  0
  9 11  1  0
 20 22  1  0
 11 12  1  0
 13 51  1  1
 12 13  1  0
  9 10  1  1
  6 37  1  0
 13 24  1  0
 30 29  1  0
  6  7  1  0
 28 29  1  6
 28 27  1  0
 37  2  1  0
  2  3  1  0
  3  5  1  0
  8 43  1  6
 30 31  1  1
  8  9  1  0
 31 32  1  0
 24 25  1  6
 32 33  1  0
 24 26  1  0
 33 35  1  0
 13 14  1  0
 33 34  2  0
 26 27  1  0
  2  1  2  3
 14 16  1  0
  3  4  2  0
 24  9  1  0
 35 36  1  0
 16 17  1  0
 20 23  1  1
  6  5  1  0
  7 41  1  0
  7 42  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 29 74  1  0
 29 75  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 14 52  1  6
 16 56  1  0
 16 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
  6 40  1  1
 37 83  1  1
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
  1 38  1  0
  1 39  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 23 66  1  0
M  END


  Mrv1652306212102443D          

 83 87  0  0  0  0            999 V2000
    5.4976    4.2390   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.1264   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.8133   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.6096   -4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.8663   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.4528   -0.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9831    0.7520   -0.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7261    0.8741   -1.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5239    0.0275   -0.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541    0.1773    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -1.4845   -0.9143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7961   -2.0027   -0.9867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7333   -0.7638   -1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0358   -1.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9517    0.1789   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.2814   -1.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1567   -2.2848    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.2645    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -3.6370    0.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0486   -3.5396    2.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7510   -2.8663    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -4.9457    2.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -2.8085    2.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3795   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5425    0.3075   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.8093   -1.1323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0341    2.7921   -0.8773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3538    2.3609   -1.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8270    3.0005   -2.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5181    3.3971   -1.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675    4.8324   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2765    4.9767    0.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8247    6.3596    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    7.3243    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    6.3810    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    7.6674    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    2.9424   -1.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3624    5.1882   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    4.2237   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    1.2922   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.1882    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.3093   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.4691   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.2748    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.2150    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.3292    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.0145   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.6809   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.6498   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6058   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.5445   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.2690   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.9563   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    0.6213   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.0950   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -2.4058   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.1734   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -4.2267    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -4.1321    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.8374    3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.8242    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.3964    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -5.5802    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -5.4314    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.9035    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -1.9276    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0250   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.6829   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5416   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    1.8064   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.2233   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    3.7508   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.9971    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    3.7238   -3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    2.3798   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    5.4889   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    5.2125   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    4.2372    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    4.8277    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    8.3818    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    7.5722    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    8.0201    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    3.4673   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 17 19  1  0  0  0  0
 28  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 30 37  1  0  0  0  0
 14 15  1  0  0  0  0
 30 28  1  0  0  0  0
 17 18  2  0  0  0  0
  9 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 51  1  1  0  0  0
 12 13  1  0  0  0  0
  9 10  1  1  0  0  0
  6 37  1  0  0  0  0
 13 24  1  0  0  0  0
 30 29  1  0  0  0  0
  6  7  1  0  0  0  0
 28 29  1  6  0  0  0
 28 27  1  0  0  0  0
 37  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  8 43  1  6  0  0  0
 30 31  1  1  0  0  0
  8  9  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  6  0  0  0
 32 33  1  0  0  0  0
 24 26  1  0  0  0  0
 33 35  1  0  0  0  0
 13 14  1  0  0  0  0
 33 34  2  0  0  0  0
 26 27  1  0  0  0  0
  2  1  2  3  0  0  0
 14 16  1  0  0  0  0
  3  4  2  0  0  0  0
 24  9  1  0  0  0  0
 35 36  1  0  0  0  0
 16 17  1  0  0  0  0
 20 23  1  1  0  0  0
  6  5  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 14 52  1  6  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 40  1  1  0  0  0
 37 83  1  1  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 23 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)C(=C([H])[H])[C@@]4([H])[C@@]4(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O6/c1-18(14-20(32)16-27(3,4)35)21-8-10-29(6)23-15-22-25(19(2)26(34)37-22)31(11-9-24(33)36-7)17-30(23,31)13-12-28(21,29)5/h18,21-23,25,35H,2,8-17H2,1,3-7H3/t18-,21-,22-,23+,25-,28-,29+,30+,31-/m1/s1

> <INCHI_KEY>
IAPFVMVXUKIQBQ-QQUVVESZSA-N

> <FORMULA>
C31H46O6

> <MOLECULAR_WEIGHT>
514.703

> <EXACT_MASS>
514.329439201

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.205560426879664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.556614164999999

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.937181285768048

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.213081430742474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.704841986836059

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
139.9488

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    5.4976    4.2390   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.1264   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.8133   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.6096   -4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.8663   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.4528   -0.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9831    0.7520   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    0.8741   -1.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5239    0.0275   -0.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541    0.1773    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -1.4845   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -2.0027   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.7638   -1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0358   -1.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2675    4.8324   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    4.9767    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    6.3596    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    7.3243    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    6.3810    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    7.6674    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    2.9424   -1.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3624    5.1882   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    4.2237   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    1.2922   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.1882    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.3093   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.4691   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.2748    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.2150    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.3292    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.0145   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.6809   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.6498   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6058   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.5445   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.2690   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.9563   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    0.6213   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.0950   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -2.4058   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.1734   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -4.2267    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -4.1321    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.8374    3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.8242    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.3964    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -5.5802    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -5.4314    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.9035    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -1.9276    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0250   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.6829   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5416   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    1.8064   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.2233   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    3.7508   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.9971    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    3.7238   -3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    2.3798   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    5.4889   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    5.2125   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    4.2372    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    4.8277    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    8.3818    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    7.5722    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    8.0201    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    3.4673   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 17 19  1  0
 28  8  1  0
 19 20  1  0
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  2  3  1  0
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  8 43  1  6
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 24 25  1  6
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 24 26  1  0
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 13 14  1  0
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  2  1  2  3
 14 16  1  0
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  6 40  1  1
 37 83  1  1
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 36 81  1  0
 36 82  1  0
 23 66  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.498   4.239  -2.742  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.884   3.126  -2.322  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.070   1.813  -2.980  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.607   1.610  -4.052  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.510   0.866  -2.178  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.178   1.453  -0.913  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.983   0.752  -0.282  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.726   0.874  -1.154  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.524   0.028  -0.644  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.354   0.177   0.902  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.652  -1.484  -0.914  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.796  -2.003  -0.987  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.733  -0.764  -1.058  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.019  -1.036  -1.889  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.952   0.179  -1.961  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.794  -2.281  -1.397  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.157  -2.285   0.082  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.516  -1.264   0.672  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.153  -3.637   0.778  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.049  -3.540   2.309  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.751  -2.866   2.767  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.131  -4.946   2.912  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.160  -2.809   2.831  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.758   0.380  -1.484  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.543   0.308  -3.027  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.193   1.809  -1.132  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.034   2.792  -0.877  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.354   2.361  -1.361  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.827   3.001  -2.650  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.518   3.397  -1.363  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.268   4.832  -0.892  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.276   4.977   0.626  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.825   6.360   1.009  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.573   7.324   1.090  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.480   6.381   1.215  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.034   7.667   1.562  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.976   2.942  -1.153  0.00  0.00           C+0
HETATM   38  H   UNK     0       5.362   5.188  -2.235  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.149   4.224  -3.612  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.048   1.292  -0.261  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.815   1.188   0.710  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.225  -0.309  -0.150  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.994   0.469  -2.139  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.201  -0.275   1.431  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.298   1.215   1.231  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.532  -0.329   1.292  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.223  -2.014  -0.144  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.160  -1.681  -1.865  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.902  -2.650  -1.865  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.033  -2.606  -0.103  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.075  -0.545  -0.040  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.726  -1.269  -2.921  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.538   0.956  -2.607  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.126   0.621  -0.976  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.923  -0.095  -2.387  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.726  -2.406  -1.962  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.192  -3.173  -1.603  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.314  -4.227   0.392  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.088  -4.132   0.488  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.696  -2.837   3.862  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.694  -1.824   2.437  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.870  -3.396   2.392  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.305  -5.580   2.574  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.076  -5.431   2.642  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.110  -4.904   4.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.150  -1.928   2.398  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.194   1.025  -3.390  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.221  -0.683  -3.362  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.466   0.542  -3.566  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.835   1.806  -0.242  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.819   2.223  -1.932  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.322   3.751  -1.326  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.021   2.997   0.196  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.182   3.724  -3.143  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.338   2.380  -3.379  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.034   5.489  -1.322  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.320   5.213  -1.292  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.638   4.237   1.119  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.278   4.828   1.042  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.143   8.382   0.752  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.113   7.572   1.710  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.414   8.020   2.496  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.383   3.467  -0.282  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2   37    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6   37    7    5   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    7   28   43    9                                             
CONECT    9   11   10    8   24                                             
CONECT   10    9   44   45   46                                             
CONECT   11    9   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   51   12   24   14                                             
CONECT   14   15   13   16   52                                             
CONECT   15   14   53   54   55                                             
CONECT   16   14   17   56   57                                             
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   17   20   58   59                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   60   61   62                                             
CONECT   22   20   63   64   65                                             
CONECT   23   20   66                                                       
CONECT   24   13   25   26    9                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   27   70   71                                             
CONECT   27   28   26   72   73                                             
CONECT   28    8   30   29   27                                             
CONECT   29   30   28   74   75                                             
CONECT   30   37   28   29   31                                             
CONECT   31   30   32   76   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   80   81   82                                             
CONECT   37   30    6    2   83                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    5.4976    4.2390   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.1264   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.8133   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.6096   -4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.8663   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.4528   -0.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9831    0.7520   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    0.8741   -1.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5239    0.0275   -0.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541    0.1773    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -1.4845   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -2.0027   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.7638   -1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0358   -1.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9517    0.1789   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.2814   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.2848    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.2645    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -3.6370    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -3.5396    2.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7510   -2.8663    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -4.9457    2.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -2.8085    2.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3795   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5425    0.3075   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.8093   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    2.7921   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    2.3609   -1.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8270    3.0005   -2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    3.3971   -1.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675    4.8324   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    4.9767    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    6.3596    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    7.3243    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    6.3810    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    7.6674    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    2.9424   -1.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3624    5.1882   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    4.2237   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9941    0.4691   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.2748    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.2150    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.3292    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.0145   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.6809   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.6498   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6058   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.5445   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.2690   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.9563   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    0.6213   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.0950   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -2.4058   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.1734   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -4.2267    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -4.1321    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.8374    3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.8242    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.3964    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -5.5802    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -5.4314    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.9035    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -1.9276    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.0250   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.6829   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    0.5416   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    1.8064   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.2233   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    3.7508   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.9971    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    3.7238   -3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    2.3798   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    5.4889   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    5.2125   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    4.2372    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    4.8277    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    8.3818    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    7.5722    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    8.0201    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    3.4673   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 17 19  1  0
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 19 20  1  0
 20 21  1  0
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 14 15  1  0
 30 28  1  0
 17 18  2  0
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  2  1  2  3
 14 16  1  0
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  6 40  1  1
 37 83  1  1
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 32 79  1  0
  1 38  1  0
  1 39  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 23 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₆

Average Mass

514.7030 Da

Monoisotopic Mass

514.32944 Da

IUPAC Name

methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate

Traditional Name

methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)C(=C([H])[H])[C@@]4([H])[C@@]4(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C31H46O6/c1-18(14-20(32)16-27(3,4)35)21-8-10-29(6)23-15-22-25(19(2)26(34)37-22)31(11-9-24(33)36-7)17-30(23,31)13-12-28(21,29)5/h18,21-23,25,35H,2,8-17H2,1,3-7H3/t18-,21-,22-,23+,25-,28-,29+,30+,31-/m1/s1

InChI Key

IAPFVMVXUKIQBQ-QQUVVESZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gardenia carinata	JEOL database	Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)

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
Naphthofuran
Carbocyclic fatty acid
Fatty acid ester
Hydroxy fatty acid
Beta-hydroxy ketone
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Tetrahydrofuran
Methyl ester
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
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	3.93	ALOGPS
logP	4.56	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.95 m³·mol⁻¹	ChemAxon
Polarizability	58.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

29414926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..

Showing NP-Card for carinatin D (NP0043299)

MOL for NP0043299 (carinatin D)

3D MOL for NP0043299 (carinatin D)

3D SDF for NP0043299 (carinatin D)

3D-SDF for NP0043299 (carinatin D)

PDB for NP0043299 (carinatin D)

3D PDB for NP0043299 (carinatin D)

SMILES for NP0043299 (carinatin D)

INCHI for NP0043299 (carinatin D)

Structure for NP0043299 (carinatin D)

3D Structure for NP0043299 (carinatin D)