NP-MRD: Showing NP-Card for xylocarpin H (NP0032919)

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Record Information

Version

2.0

Created at

2021-06-19 23:36:27 UTC

Updated at

2021-06-30 00:02:23 UTC

NP-MRD ID

NP0032919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xylocarpin H

Provided By

JEOL Database JEOL Logo

Description

Granaxylocarpin B belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. xylocarpin H is found in Xylocarpus granatum. xylocarpin H was first documented in 2007 (Cui, J., et al.). Based on a literature review very few articles have been published on granaxylocarpin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101363D          

 80 83  0  0  0  0            999 V2000
    5.4908    2.4483   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    2.0425   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.8270   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.4073   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.7098   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.5491   -0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4365   -1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.6856   -0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2767   -2.1798    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -3.1405   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -4.6286   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794   -5.3080   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -5.1297   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -4.9021    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7236   -6.4107    1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5723   -6.8080    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -6.2502    2.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -7.9022    3.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -8.3625    4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -4.0607    1.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317   -4.2688    3.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -2.5773    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -1.6934    2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.2184   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5775   -1.0296   -1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.4522    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.4577    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.5561    1.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6330    1.8676    1.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8126    2.3152   -0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3183    2.5252   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    1.2293   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    1.5914   -2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.9842   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    3.2376   -4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    3.9439   -2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    3.6083   -0.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3668    4.8038    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    5.7772   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    6.6789    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    6.3382    1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    5.2146    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    2.7181   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    3.3270   -4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.6735   -4.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    2.8619   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.2960   -3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.2497   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.6738   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -0.1374    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -2.8376   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -5.0714   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -4.9808   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -6.3988   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -4.8907   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -4.6653   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -6.2146   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -4.5347    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -6.6817    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -7.0398    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -7.5847    5.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -8.6745    3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -9.2287    4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -4.3224    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -3.6073    3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -5.2905    3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -4.0515    3.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.7388   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.7513    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    0.1229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    1.7611    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.6290    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    2.9851   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.5821   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    3.1730    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    0.8679   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    3.4258   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    5.8154   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    7.5733    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    4.8297    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
  9 22  1  0  0  0  0
 30 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 20  1  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
 30 31  1  6  0  0  0
 22 23  2  0  0  0  0
 37 38  1  0  0  0  0
 11 13  1  6  0  0  0
 34 35  2  0  0  0  0
 38 42  2  0  0  0  0
 20 21  1  0  0  0  0
 14 11  1  0  0  0  0
 24  8  1  0  0  0  0
 26 24  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 40 39  2  0  0  0  0
 39 38  1  0  0  0  0
 11 12  1  0  0  0  0
  7  5  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  3  1  0  0  0  0
 16 18  1  0  0  0  0
  3  2  2  0  0  0  0
 26 28  1  0  0  0  0
  3  4  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  2  0  0  0  0
 30 29  1  0  0  0  0
 24 25  1  6  0  0  0
  9  8  1  0  0  0  0
 29 28  1  0  0  0  0
  2  1  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  1  0  0  0
 10 51  1  0  0  0  0
 20 64  1  6  0  0  0
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  8 50  1  1  0  0  0
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  2 46  1  0  0  0  0
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 25 68  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.4908    2.4483   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    2.0425   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.8270   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.4073   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.7098   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.5491   -0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4365   -1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.6856   -0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2767   -2.1798    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -3.1405   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -4.6286   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794   -5.3080   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -5.1297   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -4.9021    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7236   -6.4107    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -6.8080    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -6.2502    2.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -7.9022    3.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -8.3625    4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -4.0607    1.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317   -4.2688    3.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -2.5773    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -1.6934    2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5775   -1.0296   -1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1250    1.5914   -2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.9842   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8156   -7.5847    5.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -8.6745    3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -9.2287    4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -4.3224    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -3.6073    3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -5.2905    3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -4.0515    3.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.7388   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.7513    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    0.1229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    1.7611    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.6290    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    2.9851   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.5821   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    3.1730    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    0.8679   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    3.4258   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    5.8154   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    7.5733    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    4.8297    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
 16 17  2  0
 18 19  1  0
 14 20  1  0
 11 10  1  0
 10  9  2  0
  9 22  1  0
 30 37  1  0
 32 33  2  0
 33 34  1  0
 34 36  1  0
 36 37  1  0
 22 20  1  0
  8  7  1  0
 16 15  1  0
 30 31  1  6
 22 23  2  0
 37 38  1  0
 11 13  1  6
 34 35  2  0
 38 42  2  0
 20 21  1  0
 14 11  1  0
 24  8  1  0
 26 24  1  0
 42 41  1  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 11 12  1  0
  7  5  1  0
 14 15  1  0
  5  6  2  0
  5  3  1  0
 16 18  1  0
  3  2  2  0
 26 28  1  0
  3  4  1  0
 24 32  1  0
 26 27  2  0
 30 29  1  0
 24 25  1  6
  9  8  1  0
 29 28  1  0
  2  1  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 15 59  1  0
 15 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  1
 10 51  1  0
 20 64  1  6
 21 65  1  0
 21 66  1  0
 21 67  1  0
  8 50  1  1
 29 71  1  0
 29 72  1  0
 28 69  1  0
 28 70  1  0
 33 76  1  0
 37 77  1  6
 31 73  1  0
 31 74  1  0
 31 75  1  0
 42 80  1  0
 40 79  1  0
 39 78  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 25 68  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306202101363D          

 80 83  0  0  0  0            999 V2000
    5.4908    2.4483   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    2.0425   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.8270   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.4073   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.7098   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.5491   -0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4365   -1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.6856   -0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2767   -2.1798    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -3.1405   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -4.6286   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794   -5.3080   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -5.1297   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -4.9021    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7236   -6.4107    1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5723   -6.8080    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -6.2502    2.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -7.9022    3.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -8.3625    4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -4.0607    1.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317   -4.2688    3.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -2.5773    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -1.6934    2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.2184   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5775   -1.0296   -1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.4522    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.4577    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.5561    1.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6330    1.8676    1.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8126    2.3152   -0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3183    2.5252   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    1.2293   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    1.5914   -2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.9842   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    3.2376   -4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    3.9439   -2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    3.6083   -0.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3668    4.8038    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    5.7772   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    6.6789    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    6.3382    1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    5.2146    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    2.7181   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    3.3270   -4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.6735   -4.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    2.8619   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.2960   -3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.2497   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.6738   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -0.1374    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -2.8376   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -5.0714   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -4.9808   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -6.3988   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -4.8907   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -4.6653   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -6.2146   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -4.5347    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -6.6817    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -7.0398    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -7.5847    5.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -8.6745    3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -9.2287    4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -4.3224    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -3.6073    3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -5.2905    3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -4.0515    3.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.7388   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.7513    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    0.1229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    1.7611    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.6290    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    2.9851   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.5821   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    3.1730    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    0.8679   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    3.4258   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    5.8154   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    7.5733    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    4.8297    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
  9 22  1  0  0  0  0
 30 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 20  1  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
 30 31  1  6  0  0  0
 22 23  2  0  0  0  0
 37 38  1  0  0  0  0
 11 13  1  6  0  0  0
 34 35  2  0  0  0  0
 38 42  2  0  0  0  0
 20 21  1  0  0  0  0
 14 11  1  0  0  0  0
 24  8  1  0  0  0  0
 26 24  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 40 39  2  0  0  0  0
 39 38  1  0  0  0  0
 11 12  1  0  0  0  0
  7  5  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  3  1  0  0  0  0
 16 18  1  0  0  0  0
  3  2  2  0  0  0  0
 26 28  1  0  0  0  0
  3  4  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  2  0  0  0  0
 30 29  1  0  0  0  0
 24 25  1  6  0  0  0
  9  8  1  0  0  0  0
 29 28  1  0  0  0  0
  2  1  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  1  0  0  0
 10 51  1  0  0  0  0
 20 64  1  6  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
  8 50  1  1  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 33 76  1  0  0  0  0
 37 77  1  6  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 42 80  1  0  0  0  0
 40 79  1  0  0  0  0
 39 78  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
 25 68  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)C([H])([H])C([H])([H])[C@@]2(C1=C([H])C(=O)O[C@@]2([H])C1=C([H])OC([H])=C1[H])C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h8,10,12,14-16,18,21,27-28,38H,9,11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32+/m1/s1

> <INCHI_KEY>
ZBJPDPDKXYNWFV-PQAYMIJJSA-N

> <FORMULA>
C32H38O10

> <MOLECULAR_WEIGHT>
582.646

> <EXACT_MASS>
582.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.029976326814904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl][(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.7323596173333335

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.042006582148126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.418984653871396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887272563615083

> <JCHEM_POLAR_SURFACE_AREA>
146.41000000000003

> <JCHEM_REFRACTIVITY>
151.48019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl][(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.4908    2.4483   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    2.0425   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.8270   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.4073   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.7098   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.5491   -0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4365   -1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.6856   -0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2767   -2.1798    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -3.1405   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -4.6286   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794   -5.3080   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -5.1297   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -4.9021    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7236   -6.4107    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -6.8080    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -6.2502    2.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -7.9022    3.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -8.3625    4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -4.0607    1.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317   -4.2688    3.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -2.5773    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -1.6934    2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.2184   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5775   -1.0296   -1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.4522    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.4577    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6330    1.8676    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    2.3152   -0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3183    2.5252   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    1.2293   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    1.5914   -2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.9842   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    3.2376   -4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    3.9439   -2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3668    4.8038    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    5.7772   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    6.6789    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    6.3382    1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    5.2146    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    2.7181   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    3.3270   -4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.6735   -4.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    2.8619   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.2960   -3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.2497   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.6738   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -0.1374    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -2.8376   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -5.0714   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -4.9808   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -6.3988   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -4.8907   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -4.6653   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -6.2146   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -4.5347    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -6.6817    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -7.0398    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -7.5847    5.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -8.6745    3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -9.2287    4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -4.3224    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -3.6073    3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -5.2905    3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -4.0515    3.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.7388   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.7513    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    0.1229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    1.7611    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.6290    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    2.9851   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.5821   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    3.1730    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    0.8679   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    3.4258   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    5.8154   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    7.5733    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    4.8297    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
 16 17  2  0
 18 19  1  0
 14 20  1  0
 11 10  1  0
 10  9  2  0
  9 22  1  0
 30 37  1  0
 32 33  2  0
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 22 20  1  0
  8  7  1  0
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 30 31  1  6
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 38 42  2  0
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 14 11  1  0
 24  8  1  0
 26 24  1  0
 42 41  1  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 11 12  1  0
  7  5  1  0
 14 15  1  0
  5  6  2  0
  5  3  1  0
 16 18  1  0
  3  2  2  0
 26 28  1  0
  3  4  1  0
 24 32  1  0
 26 27  2  0
 30 29  1  0
 24 25  1  6
  9  8  1  0
 29 28  1  0
  2  1  1  0
 12 52  1  0
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 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  1
 10 51  1  0
 20 64  1  6
 21 65  1  0
 21 66  1  0
 21 67  1  0
  8 50  1  1
 29 71  1  0
 29 72  1  0
 28 69  1  0
 28 70  1  0
 33 76  1  0
 37 77  1  6
 31 73  1  0
 31 74  1  0
 31 75  1  0
 42 80  1  0
 40 79  1  0
 39 78  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 25 68  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.491   2.448  -3.488  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.499   2.042  -2.445  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.945   0.827  -2.261  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.246  -0.407  -3.057  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.952   0.710  -1.151  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.777   1.549  -0.280  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.243  -0.437  -1.282  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.224  -0.686  -0.274  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.277  -2.180   0.035  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.595  -3.140  -0.851  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.705  -4.629  -0.574  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.479  -5.308  -1.216  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.981  -5.130  -1.289  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.818  -4.902   0.967  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.724  -6.411   1.310  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.572  -6.808   2.499  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.604  -6.250   2.843  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.032  -7.902   3.104  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.769  -8.363   4.238  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.774  -4.061   1.750  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.832  -4.269   3.267  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.960  -2.577   1.437  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.791  -1.693   2.275  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.190  -0.218  -0.790  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.578  -1.030  -1.922  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.239  -0.452   0.314  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.959  -1.458   0.282  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.349   0.556   1.438  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.633   1.868   1.125  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.813   2.315  -0.342  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.318   2.525  -0.650  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.274   1.229  -1.275  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.125   1.591  -2.511  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.102   2.984  -2.990  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.258   3.238  -4.177  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.107   3.944  -2.060  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.008   3.608  -0.656  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.367   4.804   0.175  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.375   5.777  -0.091  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.335   6.679   0.946  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.364   6.338   1.830  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.227   5.215   1.353  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.439   2.718  -3.012  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.117   3.327  -4.023  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.688   1.674  -4.231  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.207   2.862  -1.786  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.116  -0.296  -3.708  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.464  -1.250  -2.391  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.390  -0.674  -3.687  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.492  -0.137   0.635  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.784  -2.838  -1.883  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.410  -5.071  -2.285  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.458  -4.981  -0.753  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.528  -6.399  -1.136  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.960  -4.891  -2.360  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.881  -4.665  -0.869  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.099  -6.215  -1.212  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.809  -4.535   1.276  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.678  -6.682   1.501  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.077  -7.040   0.488  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.816  -7.585   5.006  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.775  -8.675   3.939  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.247  -9.229   4.653  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.241  -4.322   1.425  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.126  -3.607   3.783  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.559  -5.290   3.545  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.831  -4.051   3.660  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.151  -1.739  -1.563  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.416   0.751   1.598  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.951   0.123   2.358  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.435   1.761   1.354  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.013   2.629   1.816  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.480   2.985  -1.631  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.876   1.582  -0.655  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.788   3.173   0.098  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.479   0.868  -3.240  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.076   3.426  -0.475  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.043   5.815  -0.941  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.893   7.573   1.184  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.041   4.830   1.953  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   47   48   49                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   24    9   50                                             
CONECT    9   10   22    8                                                  
CONECT   10   11    9   51                                                  
CONECT   11   10   13   14   12                                             
CONECT   12   11   52   53   54                                             
CONECT   13   11   55   56   57                                             
CONECT   14   20   11   15   58                                             
CONECT   15   16   14   59   60                                             
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   19   16                                                       
CONECT   19   18   61   62   63                                             
CONECT   20   14   22   21   64                                             
CONECT   21   20   65   66   67                                             
CONECT   22    9   20   23                                                  
CONECT   23   22                                                            
CONECT   24    8   26   32   25                                             
CONECT   25   24   68                                                       
CONECT   26   24   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   69   70                                             
CONECT   29   30   28   71   72                                             
CONECT   30   32   37   31   29                                             
CONECT   31   30   73   74   75                                             
CONECT   32   30   33   24                                                  
CONECT   33   32   34   76                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   30   36   38   77                                             
CONECT   38   37   42   39                                                  
CONECT   39   40   38   78                                                  
CONECT   40   41   39   79                                                  
CONECT   41   42   40                                                       
CONECT   42   38   41   80                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   25                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   37                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   42                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    5.4908    2.4483   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    2.0425   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.8270   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.4073   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.7098   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.5491   -0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4365   -1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.6856   -0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2767   -2.1798    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -3.1405   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -4.6286   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794   -5.3080   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -5.1297   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -4.9021    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7236   -6.4107    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6041   -6.2502    2.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9598   -2.5773    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -1.6934    2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2390   -0.4522    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₀

Average Mass

582.6460 Da

Monoisotopic Mass

582.24650 Da

IUPAC Name

(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl][(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2E)-2-methylbut-2-enoate

Traditional Name

(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl][(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C(=O)C([H])([H])C([H])([H])[C@@]2(C1=C([H])C(=O)O[C@@]2([H])C1=C([H])OC([H])=C1[H])C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h8,10,12,14-16,18,21,27-28,38H,9,11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32+/m1/s1

InChI Key

ZBJPDPDKXYNWFV-PQAYMIJJSA-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
Xylocarpus granatum	JEOL database	Cui, J., et al, J. Nat. Prod. 70, 772 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Dihydropyranone
Cyclohexenone
Fatty acid ester
Acyloin
Pyran
Fatty acyl
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.72	ALOGPS
logP	4.73	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	146.41 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.48 m³·mol⁻¹	ChemAxon
Polarizability	61.03 Å³	ChemAxon
Number of Rings	4	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

17344171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cui, J., et al. (2007). Cui, J., et al, J. Nat. Prod. 70, 772 (2007). J. Nat. Prod..

Showing NP-Card for xylocarpin H (NP0032919)

MOL for NP0032919 (xylocarpin H)

3D MOL for NP0032919 (xylocarpin H)

3D SDF for NP0032919 (xylocarpin H)

3D-SDF for NP0032919 (xylocarpin H)

PDB for NP0032919 (xylocarpin H)

3D PDB for NP0032919 (xylocarpin H)

SMILES for NP0032919 (xylocarpin H)

INCHI for NP0032919 (xylocarpin H)

Structure for NP0032919 (xylocarpin H)

3D Structure for NP0032919 (xylocarpin H)