NP-MRD: Showing NP-Card for 5α,8α-peroxydehydrotumulosic acid (NP0007059)

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Record Information

Version

2.0

Created at

2020-12-09 03:57:20 UTC

Updated at

2021-07-15 16:56:32 UTC

NP-MRD ID

NP0007059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5α,8α-peroxydehydrotumulosic acid

Provided By

NPAtlas

Description

5α,8α-peroxydehydrotumulosic acid is found in Poria and Poria cocos . Based on a literature review very few articles have been published on 5R,8R-peroxydehydrotumulosic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

 83 87  0  0  0  0            999 V2000
    7.7205   -0.2334   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -0.4547   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.5670   -1.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0646    0.0536   -1.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9583   -0.2690   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1929   -0.1042    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.0747    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -1.1176    1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.4868   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3919    0.0927   -2.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8331    1.0855   -3.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -0.0205   -2.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5868    0.5600   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3057    2.0690   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    0.3809   -0.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7968   -0.4841   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -0.3811   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.2700   -0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7196    1.5472   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    1.6092   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    0.4668    0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6022   -0.7714    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185    1.4141   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.1732    1.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0259    0.7269    2.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.0314    2.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9533   -0.2822    2.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5120   -0.5279    0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5419   -2.0071    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.0705    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.0911    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    0.3566    1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4711   -0.0390   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4117   -1.5538   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367   -0.6126    0.9083 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1999    0.6929    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -0.7719    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -0.1616   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -0.1283   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -1.7270   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.3280   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.0699   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    1.2176   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.3893   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -1.9714    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.5391   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.8812   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.6408   -4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -1.0729   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.5623   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    2.3277   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    2.4852   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    2.5476   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.0808   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.7363   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.5087    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -0.4019    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -1.2525   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181    1.0479   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.4122   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.4423   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262    2.2614    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577    1.4035    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    1.8633    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.0758    3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.0767    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.3593    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.5083    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -2.2975   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5049    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.4404    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.3180    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.4039    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.9277   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9798   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.0071    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -1.4388    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    1.1806    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    1.3609    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.4724    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.1539    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800    0.1507    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -1.5451    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33  9  1  0  0  0  0
 33 13  1  0  0  0  0
 15 20  1  1  0  0  0
 30 15  1  0  0  0  0
 28 18  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  8 45  1  0  0  0  0
  9 46  1  6  0  0  0
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 11 48  1  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    7.7205   -0.2334   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -0.4547   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.5670   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    0.0536   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.2690   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1929   -0.1042    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.0747    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -1.1176    1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.4868   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3919    0.0927   -2.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8331    1.0855   -3.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -0.0205   -2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.5600   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3057    2.0690   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6926    1.6092   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6022   -0.7714    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8654    1.1732    1.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3020   -2.5083    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -2.2975   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5049    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.4404    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.3180    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.4039    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.9277   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9798   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.0071    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -1.4388    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    1.1806    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    1.3609    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.4724    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.1539    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800    0.1507    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -1.5451    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
  2 35  1  0
 35 36  1  0
 35 37  1  0
 33  9  1  0
 33 13  1  0
 15 20  1  1
 30 15  1  0
 28 18  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  6
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  6
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  1
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END


  Mrv1652307012119083D          

 83 87  0  0  0  0            999 V2000
    7.7205   -0.2334   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -0.4547   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.5670   -1.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0646    0.0536   -1.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9583   -0.2690   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1929   -0.1042    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.0747    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -1.1176    1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.4868   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3919    0.0927   -2.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8331    1.0855   -3.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -0.0205   -2.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5868    0.5600   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3057    2.0690   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    0.3809   -0.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7968   -0.4841   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -0.3811   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.2700   -0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7196    1.5472   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    1.6092   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    0.4668    0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6022   -0.7714    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185    1.4141   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.1732    1.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0259    0.7269    2.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.0314    2.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9533   -0.2822    2.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5120   -0.5279    0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5419   -2.0071    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.0705    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.0911    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    0.3566    1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4711   -0.0390   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4117   -1.5538   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367   -0.6126    0.9083 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1999    0.6929    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -0.7719    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -0.1616   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -0.1283   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -1.7270   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.3280   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.0699   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    1.2176   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.3893   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -1.9714    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.5391   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.8812   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.6408   -4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -1.0729   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.5623   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    2.3277   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    2.4852   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    2.5476   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.0808   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.7363   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.5087    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -0.4019    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -1.2525   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181    1.0479   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.4122   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.4423   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262    2.2614    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577    1.4035    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    1.8633    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.0758    3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.0767    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.3593    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.5083    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -2.2975   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5049    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.4404    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.3180    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.4039    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.9277   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9798   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.0071    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -1.4388    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    1.1806    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    1.3609    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.4724    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.1539    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800    0.1507    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -1.5451    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33  9  1  0  0  0  0
 33 13  1  0  0  0  0
 15 20  1  1  0  0  0
 30 15  1  0  0  0  0
 28 18  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  8 45  1  0  0  0  0
  9 46  1  6  0  0  0
 10 47  1  6  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  6  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  1  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C1[C@@]22OO[C@@]3(C([H])=C2[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)/t20-,21-,23+,24+,27-,28-,29-,30-,31-/m1/s1

> <INCHI_KEY>
NWPSXIIQUKYLPR-WEBPQRFCSA-N

> <FORMULA>
C31H46O6

> <MOLECULAR_WEIGHT>
514.703

> <EXACT_MASS>
514.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.80631595369636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.0112255543333335

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.434415235633576

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.503892834060866

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852332714836777

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
142.69920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    7.7205   -0.2334   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -0.4547   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.5670   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    0.0536   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.2690   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1929   -0.1042    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.0747    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -1.1176    1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.4868   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3919    0.0927   -2.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8331    1.0855   -3.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -0.0205   -2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.5600   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3057    2.0690   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    0.3809   -0.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7968   -0.4841   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -0.3811   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.2700   -0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7196    1.5472   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    1.6092   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    0.4668    0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6022   -0.7714    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185    1.4141   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.1732    1.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0259    0.7269    2.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.0314    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.2822    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.5279    0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5419   -2.0071    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.0705    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.0911    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    0.3566    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.0390   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4117   -1.5538   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367   -0.6126    0.9083 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1999    0.6929    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -0.7719    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -0.1616   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -0.1283   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -1.7270   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.3280   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.0699   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    1.2176   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.3893   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -1.9714    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.5391   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.8812   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.6408   -4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -1.0729   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.5623   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    2.3277   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    2.4852   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    2.5476   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.0808   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.7363   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.5087    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -0.4019    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -1.2525   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181    1.0479   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.4122   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.4423   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262    2.2614    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577    1.4035    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    1.8633    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.0758    3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.0767    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.3593    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.5083    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -2.2975   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5049    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.4404    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.3180    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.4039    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.9277   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9798   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.0071    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -1.4388    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    1.1806    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    1.3609    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.4724    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.1539    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800    0.1507    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -1.5451    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
  2 35  1  0
 35 36  1  0
 35 37  1  0
 33  9  1  0
 33 13  1  0
 15 20  1  1
 30 15  1  0
 28 18  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  6
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  6
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  1
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.721  -0.233  -1.182  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.493  -0.455  -0.548  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.354  -0.567  -1.431  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.065   0.054  -1.373  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.958  -0.269  -0.458  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.193  -0.104   0.941  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.097   1.075   1.451  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.520  -1.118   1.817  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.705   0.487  -0.936  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.392   0.093  -2.367  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.833   1.085  -3.277  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.139  -0.021  -2.470  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.587   0.560  -1.170  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.306   2.069  -1.229  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.960   0.381  -0.742  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.797  -0.484  -1.673  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.100  -0.381  -1.361  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.328   0.270  -0.040  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.720   1.547  -0.038  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.693   1.609  -0.805  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.747   0.467   0.311  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.602  -0.771   0.222  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.319   1.414  -0.762  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.865   1.173   1.615  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.026   0.727   2.291  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.678   1.031   2.520  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.953  -0.282   2.351  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.512  -0.528   0.967  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.542  -2.007   0.705  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.097  -0.071   0.648  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.145  -0.091   1.506  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.240   0.357   1.159  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.471  -0.039  -0.248  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.412  -1.554  -0.304  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.637  -0.613   0.908  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.200   0.693   1.614  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.123  -0.772   1.301  0.00  0.00           C+0
HETATM   38  H   UNK     0       7.753  -0.162  -2.263  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.596  -0.128  -0.628  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.201  -1.727  -1.653  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.800  -0.328  -2.500  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.640   0.070  -2.458  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.241   1.218  -1.288  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.717  -1.389  -0.656  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.998  -1.971   1.832  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.848   1.539  -0.755  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.864  -0.881  -2.592  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.960   0.641  -4.167  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.429  -1.073  -2.647  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.454   0.562  -3.355  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.445   2.328  -1.978  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.122   2.485  -0.240  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.261   2.548  -1.596  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.408  -1.081  -2.453  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.882  -0.736  -2.009  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.449  -1.509   1.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.667  -0.402   0.174  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.410  -1.252  -0.762  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.018   1.048  -1.778  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.406   1.412  -0.625  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.944   2.442  -0.577  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.026   2.261   1.467  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.258   1.403   2.976  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.953   1.863   2.401  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.030   1.076   3.572  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.723  -1.077   2.600  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.221  -0.359   3.151  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.302  -2.508   1.373  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.758  -2.297  -0.321  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.579  -2.505   0.998  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.323  -0.440   2.529  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.889  -0.318   1.802  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.411   1.404   1.413  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.628  -1.928  -0.262  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.852  -1.980  -1.225  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.951  -2.007   0.553  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.083  -1.439   1.316  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.118   1.181   1.994  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.715   1.361   0.886  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.589   0.472   2.504  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.047  -1.154   2.370  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.680   0.151   1.277  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.557  -1.545   0.688  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3   35                                                  
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6    9   44                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   45                                                       
CONECT    9    5   10   33   46                                             
CONECT   10    9   11   12   47                                             
CONECT   11   10   48                                                       
CONECT   12   10   13   49   50                                             
CONECT   13   12   14   15   33                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   16   20   30                                             
CONECT   16   15   17   54                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   21   28                                             
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23   24                                             
CONECT   22   21   56   57   58                                             
CONECT   23   21   59   60   61                                             
CONECT   24   21   25   26   62                                             
CONECT   25   24   63                                                       
CONECT   26   24   27   64   65                                             
CONECT   27   26   28   66   67                                             
CONECT   28   27   29   30   18                                             
CONECT   29   28   68   69   70                                             
CONECT   30   28   31   15                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   72   73                                             
CONECT   33   32   34    9   13                                             
CONECT   34   33   74   75   76                                             
CONECT   35    2   36   37   77                                             
CONECT   36   35   78   79   80                                             
CONECT   37   35   81   82   83                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    7.7205   -0.2334   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -0.4547   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.5670   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    0.0536   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.2690   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1929   -0.1042    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.0747    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -1.1176    1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.4868   -0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3919    0.0927   -2.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8331    1.0855   -3.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -0.0205   -2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.5600   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3057    2.0690   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    0.3809   -0.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7968   -0.4841   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -0.3811   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.2700   -0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7196    1.5472   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    1.6092   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    0.4668    0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6022   -0.7714    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185    1.4141   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.1732    1.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0259    0.7269    2.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.0314    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5120   -0.5279    0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5419   -2.0071    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1450   -0.0911    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    0.3566    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.0390   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4117   -1.5538   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367   -0.6126    0.9083 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1999    0.6929    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -0.7719    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5958   -0.1283   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6398    0.0699   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4449    2.3277   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    2.4852   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    2.5476   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.0808   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.7363   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.5087    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -0.4019    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -1.2525   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181    1.0479   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.4122   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.4423   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262    2.2614    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577    1.4035    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    1.8633    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.0758    3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.0767    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.3593    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.5083    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -2.2975   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5049    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.4404    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.3180    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.4039    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.9277   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9798   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.0071    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -1.4388    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    1.1806    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    1.3609    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.4724    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.1539    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800    0.1507    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -1.5451    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  1  6
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 15 16  1  0
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 18 19  1  6
 19 20  1  0
 18 21  1  0
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 32 33  1  0
 33 34  1  1
  2 35  1  0
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 35 37  1  0
 33  9  1  0
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 15 20  1  1
 30 15  1  0
 28 18  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  8 45  1  0
  9 46  1  6
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 12 49  1  0
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 22 56  1  0
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 35 77  1  1
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5R,8R-Peroxydehydrotumulosate	Generator
(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-Dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0,.0,.0,]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₆O₆

Average Mass

514.7030 Da

Monoisotopic Mass

514.32944 Da

IUPAC Name

(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@]2(C)[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@]33OO[C@@]21C=C3)C(O)=O

InChI Identifier

InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)/t20-,21-,23+,24+,27-,28-,29-,30-,31-/m1/s1

InChI Key

NWPSXIIQUKYLPR-WEBPQRFCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Poria	NPAtlas	17488130
Wolfiporia cocos	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.25	ALOGPS
logP	5.01	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.7 m³·mol⁻¹	ChemAxon
Polarizability	58.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009454

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24654309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5α,8α-peroxydehydrotumulosic acid (NP0007059)

MOL for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

3D MOL for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

3D SDF for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

3D-SDF for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

PDB for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

3D PDB for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

SMILES for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

INCHI for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

Structure for NP0007059 (5α,8α-peroxydehydrotumulosic acid)

3D Structure for NP0007059 (5α,8α-peroxydehydrotumulosic acid)