NP-MRD: Showing NP-Card for Hirtin (NP0025845)

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Record Information

Version

2.0

Created at

2021-06-19 17:51:53 UTC

Updated at

2021-06-29 23:51:02 UTC

NP-MRD ID

NP0025845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hirtin

Provided By

JEOL Database JEOL Logo

Description

Hirtin is found in Trichilia hirta and Trichilia pallida. Hirtin was first documented in 2001 (Simmonds, M. S. J., et al.). Based on a literature review very few articles have been published on methyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-14,18-dioxo-8-(propanoyloxy)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadeca-12,16-diene-15-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119513D          

 79 84  0  0  0  0            999 V2000
   -0.0336    6.6966   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    5.3053   -0.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1836    4.5797   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.9935   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    3.3889   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.5612    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9539    1.2551   -0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2424    0.7509   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.2503   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.7030   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    2.0168   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    0.1627    0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4467   -0.9946   -0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7764   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.3587   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.7261   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.8730   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.0417   -0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.8016   -0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2647   -3.6442    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.8597   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -4.5303   -0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.9946   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -5.0101   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.8986    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.7942    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -2.4741    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.9048    2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.7413    3.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.3308    1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0375   -1.5028    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.8752    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553    0.7588    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.9045    3.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9120    2.3101    3.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4146    3.1806    2.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0580    4.5903    2.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    5.7477    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    6.8236    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    6.4166    3.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    5.0710    3.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    2.2950    1.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9553    2.4819    2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    7.3064   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    6.6515   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    7.2021   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    5.3866    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    4.7149   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    3.0554   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    1.5140   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    1.1466   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.3809   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    0.9605   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.7247    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.1161   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -2.3079   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -2.5297   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.4442   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -0.2272   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -4.3419    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -3.0155    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -4.2646    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -5.9898   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -4.7789   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -5.0329   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.1763    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -1.3058    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.4548    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.6937    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.1007    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.5528    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    2.4288    4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    3.2434    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    5.7912    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    7.8861    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    4.6054    4.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    2.2587    3.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    3.5052    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8305    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 17 18  2  0  0  0  0
 25 26  2  0  0  0  0
 19 21  1  6  0  0  0
 26 28  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  1  0  0  0  0
 26 27  1  0  0  0  0
 12 30  1  0  0  0  0
 28 29  2  0  0  0  0
 19 25  1  0  0  0  0
 30 31  1  6  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 25  1  0  0  0  0
  6  5  1  0  0  0  0
 37 41  2  0  0  0  0
 12  7  1  0  0  0  0
 30 32  1  0  0  0  0
 42 32  1  0  0  0  0
 41 40  1  0  0  0  0
 40 39  1  0  0  0  0
 39 38  2  0  0  0  0
 38 37  1  0  0  0  0
 42  6  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  0  0  0  0
  6  7  1  0  0  0  0
  5  3  1  0  0  0  0
 32 34  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
  3  2  1  0  0  0  0
 35 36  1  0  0  0  0
  2  1  1  0  0  0  0
 42 36  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  6  0  0  0
  9 11  2  0  0  0  0
 36 37  1  0  0  0  0
 21 22  2  0  0  0  0
 17 19  1  0  0  0  0
 21 23  1  0  0  0  0
 42 43  1  1  0  0  0
 23 24  1  0  0  0  0
 16 59  1  0  0  0  0
 12 54  1  1  0  0  0
  6 49  1  6  0  0  0
  7 50  1  6  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 34 70  1  1  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  6  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 27 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 41 76  1  0  0  0  0
 39 75  1  0  0  0  0
 38 74  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 15 58  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -0.0336    6.6966   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    5.3053   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    4.5797   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.9935   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    3.3889   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.5612    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9539    1.2551   -0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2424    0.7509   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.2503   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.7030   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    2.0168   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    0.1627    0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4467   -0.9946   -0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7764   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.3587   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.7261   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.8730   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.0417   -0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.8016   -0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2647   -3.6442    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.8597   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -4.5303   -0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.9946   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -5.0101   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.8986    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.7942    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -2.4741    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.9048    2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.7413    3.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.3308    1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0375   -1.5028    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.8752    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553    0.7588    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.9045    3.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9120    2.3101    3.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    3.1806    2.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0580    4.5903    2.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    5.7477    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    6.8236    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    6.4166    3.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    5.0710    3.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    2.2950    1.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9553    2.4819    2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    7.3064   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    6.6515   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    7.2021   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    5.3866    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    4.7149   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    3.0554   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    1.5140   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    1.1466   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.3809   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    0.9605   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.7247    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.1161   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -2.3079   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -2.5297   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.4442   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -0.2272   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -4.3419    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -3.0155    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -4.2646    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -5.9898   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -4.7789   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -5.0329   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.1763    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -1.3058    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.4548    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.6937    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.1007    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.5528    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    2.4288    4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    3.2434    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    5.7912    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    7.8861    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    4.6054    4.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    2.2587    3.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    3.5052    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8305    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 17 18  2  0
 25 26  2  0
 19 21  1  6
 26 28  1  0
 19 20  1  0
 28 30  1  0
 26 27  1  0
 12 30  1  0
 28 29  2  0
 19 25  1  0
 30 31  1  6
 13 15  1  0
  7  8  1  0
 13 25  1  0
  6  5  1  0
 37 41  2  0
 12  7  1  0
 30 32  1  0
 42 32  1  0
 41 40  1  0
 40 39  1  0
 39 38  2  0
 38 37  1  0
 42  6  1  0
 32 33  1  6
 34 33  1  0
  6  7  1  0
  5  3  1  0
 32 34  1  0
  3  4  2  0
 34 35  1  0
  3  2  1  0
 35 36  1  0
  2  1  1  0
 42 36  1  0
  8  9  1  0
 16 17  1  0
 16 15  2  0
  9 10  1  0
 13 14  1  6
  9 11  2  0
 36 37  1  0
 21 22  2  0
 17 19  1  0
 21 23  1  0
 42 43  1  1
 23 24  1  0
 16 59  1  0
 12 54  1  1
  6 49  1  6
  7 50  1  6
 14 55  1  0
 14 56  1  0
 14 57  1  0
 34 70  1  1
 35 71  1  0
 35 72  1  0
 36 73  1  6
 43 77  1  0
 43 78  1  0
 43 79  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 27 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 41 76  1  0
 39 75  1  0
 38 74  1  0
  2 47  1  0
  2 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 15 58  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
M  END


  Mrv1652306192119513D          

 79 84  0  0  0  0            999 V2000
   -0.0336    6.6966   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    5.3053   -0.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1836    4.5797   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.9935   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    3.3889   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.5612    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9539    1.2551   -0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2424    0.7509   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.2503   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.7030   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    2.0168   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    0.1627    0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4467   -0.9946   -0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7764   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.3587   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.7261   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.8730   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.0417   -0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.8016   -0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2647   -3.6442    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.8597   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -4.5303   -0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.9946   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -5.0101   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.8986    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.7942    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -2.4741    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.9048    2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.7413    3.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.3308    1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0375   -1.5028    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.8752    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553    0.7588    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.9045    3.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9120    2.3101    3.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4146    3.1806    2.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0580    4.5903    2.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    5.7477    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    6.8236    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    6.4166    3.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    5.0710    3.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    2.2950    1.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9553    2.4819    2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    7.3064   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    6.6515   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    7.2021   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    5.3866    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    4.7149   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    3.0554   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    1.5140   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    1.1466   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.3809   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    0.9605   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.7247    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.1161   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -2.3079   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -2.5297   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.4442   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -0.2272   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -4.3419    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -3.0155    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -4.2646    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -5.9898   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -4.7789   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -5.0329   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.1763    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -1.3058    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.4548    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.6937    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.1007    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.5528    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    2.4288    4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    3.2434    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    5.7912    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    7.8861    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    4.6054    4.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    2.2587    3.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    3.5052    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8305    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 17 18  2  0  0  0  0
 25 26  2  0  0  0  0
 19 21  1  6  0  0  0
 26 28  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  1  0  0  0  0
 26 27  1  0  0  0  0
 12 30  1  0  0  0  0
 28 29  2  0  0  0  0
 19 25  1  0  0  0  0
 30 31  1  6  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 25  1  0  0  0  0
  6  5  1  0  0  0  0
 37 41  2  0  0  0  0
 12  7  1  0  0  0  0
 30 32  1  0  0  0  0
 42 32  1  0  0  0  0
 41 40  1  0  0  0  0
 40 39  1  0  0  0  0
 39 38  2  0  0  0  0
 38 37  1  0  0  0  0
 42  6  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  0  0  0  0
  6  7  1  0  0  0  0
  5  3  1  0  0  0  0
 32 34  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
  3  2  1  0  0  0  0
 35 36  1  0  0  0  0
  2  1  1  0  0  0  0
 42 36  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  6  0  0  0
  9 11  2  0  0  0  0
 36 37  1  0  0  0  0
 21 22  2  0  0  0  0
 17 19  1  0  0  0  0
 21 23  1  0  0  0  0
 42 43  1  1  0  0  0
 23 24  1  0  0  0  0
 16 59  1  0  0  0  0
 12 54  1  1  0  0  0
  6 49  1  6  0  0  0
  7 50  1  6  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 34 70  1  1  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  6  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 27 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 41 76  1  0  0  0  0
 39 75  1  0  0  0  0
 38 74  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 15 58  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2[C@@](C(=O)OC([H])([H])[H])(C(=O)C([H])=C([H])[C@]2(C([H])([H])[H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]4([H])O[C@@]34[C@@]2(C1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O11/c1-8-20(35)42-26-22(41-15(2)33)24-28(3)11-9-18(34)29(4,27(38)39-7)23(28)21(36)25(37)31(24,6)32-19(43-32)13-17(30(26,32)5)16-10-12-40-14-16/h9-12,14,17,19,22,24,26,36H,8,13H2,1-7H3/t17-,19+,22+,24+,26-,28-,29-,30+,31-,32+/m0/s1

> <INCHI_KEY>
MSPSOUKLPSVQMY-DPWJSYMOSA-N

> <FORMULA>
C32H36O11

> <MOLECULAR_WEIGHT>
596.629

> <EXACT_MASS>
596.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.227589586464504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-14,18-dioxo-8-(propanoyloxy)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadeca-12,16-diene-15-carboxylate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.1442531403333343

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.004146513205677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858128080906891

> <JCHEM_POLAR_SURFACE_AREA>
158.94

> <JCHEM_REFRACTIVITY>
148.81749999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-14,18-dioxo-8-(propanoyloxy)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadeca-12,16-diene-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -0.0336    6.6966   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    5.3053   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    4.5797   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.9935   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    3.3889   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.5612    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9539    1.2551   -0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2424    0.7509   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.2503   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.7030   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    2.0168   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    0.1627    0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4467   -0.9946   -0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7764   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.3587   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.7261   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.8730   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.0417   -0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.8016   -0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2647   -3.6442    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.8597   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -4.5303   -0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.9946   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -5.0101   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.8986    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2789    2.2950    1.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0586    3.0554   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    1.5140   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    1.1466   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.3809   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    0.9605   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.7247    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.1161   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -2.3079   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -2.5297   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5916   -0.2272   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -4.3419    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0010   -4.2646    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -5.9898   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -4.7789   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -5.0329   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.1763    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -1.3058    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.4548    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.6937    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.1007    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.5528    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    2.4288    4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    3.2434    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    5.7912    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    7.8861    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    4.6054    4.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    2.2587    3.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    3.5052    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8305    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 46  1  0
 15 58  1  0
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 24 63  1  0
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 24 65  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.034   6.697  -1.450  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.135   5.305  -0.865  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.184   4.580  -0.745  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.260   4.994  -1.148  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.982   3.389  -0.112  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.147   2.561   0.122  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.954   1.255  -0.733  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.242   0.751  -1.130  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.756   1.250  -2.288  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.131   0.703  -2.516  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.177   2.017  -3.042  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.198   0.163   0.079  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.447  -0.995  -0.688  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.369  -1.776  -1.647  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.607  -0.359  -1.599  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.890  -0.726  -1.692  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.421  -1.873  -0.920  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.641  -2.042  -0.934  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.433  -2.802  -0.203  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.265  -3.644   0.794  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.823  -3.860  -1.123  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.164  -4.530  -0.836  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.518  -3.995  -2.286  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.021  -5.010  -3.160  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.292  -1.899   0.374  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.028  -1.794   1.702  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.743  -2.474   2.665  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.052  -0.905   2.260  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.091  -0.741   3.480  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.063  -0.331   1.293  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.038  -1.503   1.013  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.817   0.875   1.865  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.255   0.759   1.670  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.788   0.905   3.006  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.912   2.310   3.522  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.415   3.181   2.330  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.058   4.590   2.690  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.287   5.748   1.889  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.811   6.824   2.598  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.311   6.417   3.790  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.471   5.071   3.845  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.279   2.295   1.659  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.955   2.482   2.450  0.00  0.00           C+0
HETATM   44  H   UNK     0      -0.697   7.306  -0.827  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.466   6.652  -2.455  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.935   7.202  -1.516  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.578   5.387   0.133  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.798   4.715  -1.506  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.059   3.055  -0.232  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.371   1.514  -1.620  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.552   1.147  -3.423  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.080  -0.381  -2.646  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.776   0.961  -1.673  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.350   0.725   0.496  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.043  -1.116  -2.199  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.803  -2.308  -2.421  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.978  -2.530  -1.147  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.292   0.444  -2.263  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.592  -0.227  -2.351  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.640  -4.342   1.364  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.833  -3.015   1.489  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.001  -4.265   0.265  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.068  -5.990  -2.674  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.002  -4.779  -3.471  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.658  -5.033  -4.048  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.381  -2.176   3.529  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.697  -1.306   0.164  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.528  -2.455   0.841  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.680  -1.694   1.883  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.869   0.101   3.718  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.947   2.553   3.785  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.293   2.429   4.416  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.259   3.243   1.625  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.744   5.791   0.908  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.761   7.886   2.405  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.117   4.605   4.755  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.091   2.259   3.515  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.574   3.505   2.373  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.149   1.831   2.113  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47   48                                             
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    5   42    7   49                                             
CONECT    7    8   12    6   50                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   51   52   53                                             
CONECT   11    9                                                            
CONECT   12   13   30    7   54                                             
CONECT   13   12   15   25   14                                             
CONECT   14   13   55   56   57                                             
CONECT   15   13   16   58                                                  
CONECT   16   17   15   59                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17                                                            
CONECT   19   21   20   25   17                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   63   64   65                                             
CONECT   25   26   19   13                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   66                                                       
CONECT   28   26   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   12   31   32                                             
CONECT   31   30   67   68   69                                             
CONECT   32   30   42   33   34                                             
CONECT   33   32   34                                                       
CONECT   34   33   32   35   70                                             
CONECT   35   34   36   71   72                                             
CONECT   36   35   42   37   73                                             
CONECT   37   41   38   36                                                  
CONECT   38   39   37   74                                                  
CONECT   39   40   38   75                                                  
CONECT   40   41   39                                                       
CONECT   41   37   40   76                                                  
CONECT   42   32    6   36   43                                             
CONECT   43   42   77   78   79                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   41                                                            
CONECT   77   43                                                            
CONECT   78   43                                                            
CONECT   79   43                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
   -0.0336    6.6966   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    5.3053   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    4.5797   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.9935   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    3.3889   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.5612    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9539    1.2551   -0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2424    0.7509   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.2503   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.7030   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    2.0168   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    0.1627    0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4467   -0.9946   -0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7764   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8174    0.8752    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2874    5.7477    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9553    2.4819    2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5519    1.1466   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.3809   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    0.9605   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.7247    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.1161   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -2.3079   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -2.5297   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.4442   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -0.2272   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -4.3419    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -3.0155    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -4.2646    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -5.9898   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -4.7789   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -5.0329   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.1763    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -1.3058    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.4548    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.6937    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.1007    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.5528    3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    2.4288    4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    3.2434    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 65  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-14,18-dioxo-8-(propanoyloxy)-3-oxapentacyclo[8.8.0.0,.0,.0,]octadeca-12,16-diene-15-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₆O₁₁

Average Mass

596.6290 Da

Monoisotopic Mass

596.22576 Da

IUPAC Name

methyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-14,18-dioxo-8-(propanoyloxy)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadeca-12,16-diene-15-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2[C@@](C(=O)OC([H])([H])[H])(C(=O)C([H])=C([H])[C@]2(C([H])([H])[H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]4([H])O[C@@]34[C@@]2(C1=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H36O11/c1-8-20(35)42-26-22(41-15(2)33)24-28(3)11-9-18(34)29(4,27(38)39-7)23(28)21(36)25(37)31(24,6)32-19(43-32)13-17(30(26,32)5)16-10-12-40-14-16/h9-12,14,17,19,22,24,26,36H,8,13H2,1-7H3/t17-,19+,22+,24+,26-,28-,29-,30+,31-,32+/m0/s1

InChI Key

MSPSOUKLPSVQMY-DPWJSYMOSA-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, 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
Trichilia hirta	Plant	KNApSAcK
Trichilia pallida	JEOL database	Simmonds, M. S. J., et al, J. Nat. Prod. 64, 1117 (2001)

Chemical Taxonomy

Classification

Not classified

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	3.29	ALOGPS
logP	3.14	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	158.94 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.82 m³·mol⁻¹	ChemAxon
Polarizability	60.23 Å³	ChemAxon
Number of Rings	6	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

10213989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21592281

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simmonds, M. S. J., et al. (2001). Simmonds, M. S. J., et al, J. Nat. Prod. 64, 1117 (2001). J. Nat. Prod..

Showing NP-Card for Hirtin (NP0025845)

MOL for NP0025845 (Hirtin)

3D MOL for NP0025845 (Hirtin)

3D SDF for NP0025845 (Hirtin)

3D-SDF for NP0025845 (Hirtin)

PDB for NP0025845 (Hirtin)

3D PDB for NP0025845 (Hirtin)

SMILES for NP0025845 (Hirtin)

INCHI for NP0025845 (Hirtin)

Structure for NP0025845 (Hirtin)

3D Structure for NP0025845 (Hirtin)