NP-MRD: Showing NP-Card for 2,3-seco-20(29)-lupene-2,3-dioic acid (NP0041115)

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Record Information

Version

1.0

Created at

2021-06-20 23:06:37 UTC

Updated at

2021-06-30 00:15:26 UTC

NP-MRD ID

NP0041115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-seco-20(29)-lupene-2,3-dioic acid

Provided By

JEOL Database JEOL Logo

Description

2,3-Secolupa-20(29)-ene-2,3-dioic acid belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. 2,3-seco-20(29)-lupene-2,3-dioic acid is found in Fagus hayatae. It was first documented in 2012 (Lai, Y.-C., et al.). Based on a literature review very few articles have been published on 2,3-Secolupa-20(29)-ene-2,3-dioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101063D          

 82 85  0  0  0  0            999 V2000
    3.3740    1.5550    2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    2.7453    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    3.8041    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    3.1551    1.9990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2185    3.9838    3.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0878    3.5002    3.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8546    2.8220    2.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5440    3.9260    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    1.7994    3.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4288    0.9580    2.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3131    0.2745    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7045   -0.8471    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    1.3465    0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8892    0.7420   -0.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3200    0.1031   -1.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7321   -0.9952   -1.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1064   -1.9501   -2.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3861   -1.1423   -3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.8884   -2.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3954   -2.2983   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.7236   -4.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -2.5035   -2.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.9117   -1.9043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0750   -3.8212   -3.0189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1545   -4.6319   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -3.0415   -3.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -4.8844   -2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -5.0171   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -5.7289   -1.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1588   -1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9224   -1.4839    0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9090   -0.3628   -0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6615    0.7421   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.0721    2.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4277    1.3286    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.7699    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    4.7090    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    4.0619    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    3.4735    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    3.7865    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    5.0495    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    3.8728    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    2.7782    4.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    4.3243    4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    4.4342    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1106    0.1981    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -1.5677    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1022   -1.4042    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    2.1238    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -0.0011    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    1.5244   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.2863   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.8894   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -1.6970   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -0.3416   -3.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.7767   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.6805   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -3.3798   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -3.7056   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -2.0896   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -3.6233   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -3.9945   -4.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -5.3291   -4.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -5.2528   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.3040   -4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -3.7239   -4.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.5342   -3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -6.3310   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.4312   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -2.8618   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.2641    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -1.0848    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.6496   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.4173   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.0345   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.3158    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 24  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 28  2  0  0  0  0
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 11 12  1  1  0  0  0
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 16 15  1  0  0  0  0
 20 22  1  0  0  0  0
 34  7  1  0  0  0  0
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 32 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 11  1  0  0  0  0
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  7  6  1  0  0  0  0
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  5  4  1  0  0  0  0
  4 34  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  6  0  0  0
 13 34  1  0  0  0  0
  4  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 23 17  1  0  0  0  0
  2  3  1  0  0  0  0
 13 55  1  6  0  0  0
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 27 29  1  0  0  0  0
  9  7  1  0  0  0  0
 20 21  2  0  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    3.3740    1.5550    2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    2.7453    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    3.8041    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    3.1551    1.9990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2185    3.9838    3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    3.5002    3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.8220    2.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5440    3.9260    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    1.7994    3.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.9580    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.2745    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7045   -0.8471    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    1.3465    0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8892    0.7420   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.1031   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.9952   -1.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1064   -1.9501   -2.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3861   -1.1423   -3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.8884   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -2.2983   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.7236   -4.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -2.5035   -2.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.9117   -1.9043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0750   -3.8212   -3.0189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1545   -4.6319   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1285   -5.0171   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -5.7289   -1.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1588   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -1.4839    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -0.3628   -0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6615    0.7421   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.0721    2.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4277    1.3286    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.7699    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    4.7090    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1715   -0.2863   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.8894   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -1.6970   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -0.3416   -3.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.7767   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.6805   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -3.3798   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -3.7056   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -2.0896   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -3.6233   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -3.9945   -4.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -5.3291   -4.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -5.2528   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.3040   -4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -3.7239   -4.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.5342   -3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -6.3310   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.4312   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -2.8618   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.2641    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -1.0848    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.6496   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.4173   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.0345   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.3158    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 23 30  1  0
 30 31  1  0
 23 24  1  0
 17 19  1  6
 19 20  1  0
 24 27  1  1
 31 32  1  0
 27 28  2  0
 16 32  1  0
 24 25  1  0
 11 12  1  1
 24 26  1  0
 16 15  1  0
 20 22  1  0
 34  7  1  0
 32 33  1  6
 32 11  1  0
 13 14  1  0
 13 11  1  0
 14 15  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 34  1  0
 17 18  1  0
  7  8  1  6
 13 34  1  0
  4  2  1  0
 11 10  1  0
  2  1  2  3
 23 17  1  0
  2  3  1  0
 13 55  1  6
 10  9  1  0
 27 29  1  0
  9  7  1  0
 20 21  2  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 16 60  1  1
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 10 50  1  0
 10 51  1  0
  9 48  1  0
  9 49  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 23 67  1  1
 19 64  1  0
 19 65  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 22 66  1  0
 34 82  1  1
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 29 74  1  0
M  END


  Mrv1652306212101063D          

 82 85  0  0  0  0            999 V2000
    3.3740    1.5550    2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    2.7453    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    3.8041    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    3.1551    1.9990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2185    3.9838    3.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0878    3.5002    3.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8546    2.8220    2.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5440    3.9260    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    1.7994    3.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4288    0.9580    2.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3131    0.2745    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7045   -0.8471    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    1.3465    0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8892    0.7420   -0.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3200    0.1031   -1.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7321   -0.9952   -1.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1064   -1.9501   -2.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3861   -1.1423   -3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.8884   -2.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3954   -2.2983   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.7236   -4.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -2.5035   -2.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.9117   -1.9043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0750   -3.8212   -3.0189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1545   -4.6319   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -3.0415   -3.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -4.8844   -2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -5.0171   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -5.7289   -1.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1588   -1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9224   -1.4839    0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9090   -0.3628   -0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6615    0.7421   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.0721    2.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4277    1.3286    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.7699    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    4.7090    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    4.0619    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    3.4735    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    3.7865    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    5.0495    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    3.8728    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    2.7782    4.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    4.3243    4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    4.4342    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    3.5358    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    4.6980    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    2.3089    3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    1.1353    4.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.6133    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    0.1981    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -1.5677    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.4585    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.4042    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    2.1238    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -0.0011    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    1.5244   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.2863   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.8894   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -1.6970   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -0.3416   -3.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.7767   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.6805   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -3.3798   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -3.7056   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -2.0896   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -3.6233   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -3.9945   -4.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -5.3291   -4.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -5.2528   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.3040   -4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -3.7239   -4.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.5342   -3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -6.3310   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.4312   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -2.8618   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.2641    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -1.0848    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.6496   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.4173   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.0345   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.3158    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 24  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 24 27  1  1  0  0  0
 31 32  1  0  0  0  0
 27 28  2  0  0  0  0
 16 32  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  1  0  0  0
 24 26  1  0  0  0  0
 16 15  1  0  0  0  0
 20 22  1  0  0  0  0
 34  7  1  0  0  0  0
 32 33  1  6  0  0  0
 32 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 11  1  0  0  0  0
 14 15  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 34  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  6  0  0  0
 13 34  1  0  0  0  0
  4  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 23 17  1  0  0  0  0
  2  3  1  0  0  0  0
 13 55  1  6  0  0  0
 10  9  1  0  0  0  0
 27 29  1  0  0  0  0
  9  7  1  0  0  0  0
 20 21  2  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 16 60  1  1  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  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
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 23 67  1  1  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 22 66  1  0  0  0  0
 34 82  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 40  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041115

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-22-28(6,17-23(31)32)21(12-14-30(22,29)8)26(3,4)25(33)34/h19-22,24H,1,9-17H2,2-8H3,(H,31,32)(H,33,34)/t19-,20+,21-,22+,24+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
STMXBOBEUXVKJG-ADGLXWGESA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.488837248517086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5R,6R,7R,10R,11R,12R,15R)-6-(carboxymethyl)-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
7.014034284666668

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.900346499883521

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.233892101272467

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.5776

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,5R,6R,7R,10R,11R,12R,15R)-6-(carboxymethyl)-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    3.3740    1.5550    2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    2.7453    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    3.8041    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    3.1551    1.9990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2185    3.9838    3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    3.5002    3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.8220    2.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5440    3.9260    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    1.7994    3.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.9580    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.2745    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7045   -0.8471    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    1.3465    0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8892    0.7420   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.1031   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.9952   -1.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4277    1.3286    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0497    3.8728    4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    2.7782    4.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    4.3243    4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    4.4342    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    3.5358    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    4.6980    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    2.3089    3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    1.1353    4.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.6133    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    0.1981    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -1.5677    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.4585    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.4042    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    2.1238    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -0.0011    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    1.5244   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.2863   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.8894   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -1.6970   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -0.3416   -3.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.7767   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.6805   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -3.3798   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -3.7056   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -2.0896   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -3.6233   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -3.9945   -4.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -5.3291   -4.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -5.2528   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.3040   -4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -3.7239   -4.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.5342   -3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -6.3310   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.4312   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -2.8618   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.2641    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -1.0848    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.6496   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.4173   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.0345   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.3158    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 23 30  1  0
 30 31  1  0
 23 24  1  0
 17 19  1  6
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 24 27  1  1
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 27 28  2  0
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 24 25  1  0
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  5  4  1  0
  4 34  1  0
 17 18  1  0
  7  8  1  6
 13 34  1  0
  4  2  1  0
 11 10  1  0
  2  1  2  3
 23 17  1  0
  2  3  1  0
 13 55  1  6
 10  9  1  0
 27 29  1  0
  9  7  1  0
 20 21  2  0
 30 75  1  0
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  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 29 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.374   1.555   2.198  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.863   2.745   1.841  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.756   3.804   1.245  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.406   3.155   1.999  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.218   3.984   3.301  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.088   3.500   3.955  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.855   2.822   2.814  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.544   3.926   1.970  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.905   1.799   3.267  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.429   0.958   2.083  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.313   0.275   1.213  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.705  -0.847   2.121  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.205   1.347   0.848  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.889   0.742  -0.032  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.320   0.103  -1.303  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.732  -0.995  -1.011  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.106  -1.950  -2.267  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.386  -1.142  -3.545  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.143  -2.888  -2.505  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.395  -2.298  -3.104  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.497  -1.724  -4.174  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.482  -2.503  -2.334  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.353  -2.912  -1.904  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.075  -3.821  -3.019  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.155  -4.632  -3.947  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.048  -3.042  -3.935  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.916  -4.884  -2.285  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.128  -5.017  -2.320  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.178  -5.729  -1.535  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.451  -2.159  -1.113  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.922  -1.484   0.141  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.909  -0.363  -0.165  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.662   0.742  -0.968  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.308   2.072   2.111  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.428   1.329   2.061  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.775   0.770   2.644  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.740   4.709   1.861  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.417   4.062   0.236  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.798   3.474   1.170  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.155   3.787   1.136  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.149   5.050   3.052  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.050   3.873   4.007  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.151   2.778   4.746  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.639   4.324   4.420  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.310   4.434   2.568  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.044   3.536   1.080  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.847   4.698   1.630  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.749   2.309   3.748  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.486   1.135   4.032  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.049   1.613   1.467  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.111   0.198   2.484  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.466  -1.568   2.436  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.287  -0.459   3.053  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.102  -1.404   1.642  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.663   2.124   0.230  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.473  -0.001   0.522  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.590   1.524  -0.344  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.172  -0.286  -1.855  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.109   0.889  -1.934  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.238  -1.697  -0.330  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.660  -0.342  -3.705  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.336  -1.777  -4.435  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.373  -0.681  -3.539  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.409  -3.380  -1.560  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.084  -3.706  -3.182  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.213  -2.090  -2.839  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.927  -3.623  -1.180  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.603  -3.994  -4.644  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.738  -5.329  -4.563  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.450  -5.253  -3.385  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.539  -2.304  -4.557  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.563  -3.724  -4.624  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.840  -2.534  -3.375  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.844  -6.331  -1.141  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.964  -1.431  -1.746  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.226  -2.862  -0.784  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.476  -2.264   0.765  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.775  -1.085   0.703  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.076   1.650  -1.121  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.959   0.417  -1.962  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.591   1.034  -0.469  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.688   1.316   2.806  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5   34    2   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7   34    6    8    9                                             
CONECT    8    7   45   46   47                                             
CONECT    9   10    7   48   49                                             
CONECT   10   11    9   50   51                                             
CONECT   11   12   32   13   10                                             
CONECT   12   11   52   53   54                                             
CONECT   13   14   11   34   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   16   14   58   59                                             
CONECT   16   17   32   15   60                                             
CONECT   17   16   19   18   23                                             
CONECT   18   17   61   62   63                                             
CONECT   19   17   20   64   65                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   66                                                       
CONECT   23   30   24   17   67                                             
CONECT   24   23   27   25   26                                             
CONECT   25   24   68   69   70                                             
CONECT   26   24   71   72   73                                             
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   74                                                       
CONECT   30   23   31   75   76                                             
CONECT   31   30   32   77   78                                             
CONECT   32   31   16   33   11                                             
CONECT   33   32   79   80   81                                             
CONECT   34    7    4   13   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    3.3740    1.5550    2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 74  1  0
M  END

View in JSmol

Synonyms

Value	Source
2,3-Secolupa-20(29)-ene-2,3-dioate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

2-[(1R,2R,5R,6R,7R,10R,11R,12R,15R)-6-(carboxymethyl)-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

Traditional Name

2-[(1R,2R,5R,6R,7R,10R,11R,12R,15R)-6-(carboxymethyl)-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H48O4/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-22-28(6,17-23(31)32)21(12-14-30(22,29)8)26(3,4)25(33)34/h19-22,24H,1,9-17H2,2-8H3,(H,31,32)(H,33,34)/t19-,20+,21-,22+,24+,27+,28-,29+,30+/m0/s1

InChI Key

STMXBOBEUXVKJG-ADGLXWGESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Fagus hayatae	JEOL database	Lai, Y.-C., et al, Phytochem. 74, 206 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

20-hydroxysteroid
17-carboxy steroid
Steroid acid
Androstane-skeleton
16-hydroxysteroid
16-oxosteroid
Hydroxysteroid
Dicarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.62	ALOGPS
logP	7.01	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.58 m³·mol⁻¹	ChemAxon
Polarizability	55.49 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	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49788548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lai, Y.-C., et al. (2012). Lai, Y.-C., et al, Phytochem. 74, 206 (2012). Phytochem..

Showing NP-Card for 2,3-seco-20(29)-lupene-2,3-dioic acid (NP0041115)

MOL for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

3D MOL for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

3D SDF for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

3D-SDF for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

PDB for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

3D PDB for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

SMILES for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

INCHI for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

Structure for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)

3D Structure for NP0041115 (2,3-seco-20(29)-lupene-2,3-dioic acid)