NP-MRD: Showing NP-Card for aceriphyllic acid D (NP0034656)

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Record Information

Version

2.0

Created at

2021-06-20 18:19:24 UTC

Updated at

2021-06-30 00:05:11 UTC

NP-MRD ID

NP0034656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aceriphyllic acid D

Provided By

JEOL Database JEOL Logo

Description

Aceriphyllic acid D, also known as aceriphyllate D, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. aceriphyllic acid D is found in Aceriphyllum rossii. aceriphyllic acid D was first documented in 2009 (Van, L. T. K., et al.). Based on a literature review very few articles have been published on Aceriphyllic acid D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120193D          

 81 85  0  0  0  0            999 V2000
   -1.9870    2.4864   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    1.0189   -2.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.9837   -3.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8809    1.5601   -1.9371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7424    0.9177   -0.5231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4860   -0.4548   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.5907   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.6229    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9791    2.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1754    1.1995    2.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0169    1.7654    3.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4808    3.1245    3.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    0.7531    4.4305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8922    1.0231    5.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340    1.0656    5.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1880    1.3976    6.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    2.0556    3.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6843    3.5241    4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    1.6648    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    1.3622    2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.6661    4.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.8246    2.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.7553    1.5579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8892    2.1746    0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3796    1.8986    0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6633    3.2862    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.2020   -1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7140   -1.3293   -1.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6559   -1.8197   -2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1299   -1.6516   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.3108   -2.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -4.2257   -2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -3.5875   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.0477   -3.8996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4348    0.4663   -3.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8123    3.0913   -3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    2.9668   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    2.5392   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.0382   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.5613   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    1.4508   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.6369   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -1.1036    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.3531   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.0188   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.3829    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.1722    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.8684    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1875    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.3068    4.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    3.9846    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    3.1842    3.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.7558    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.2650    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.2296    6.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.9427    6.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    0.0515    4.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.8134    6.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1997    3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    3.8477    4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.6997    5.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    1.7971    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.8120    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.8689    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.7704    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.2598    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.8511   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.9438    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    3.8435   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    3.2101    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.4478   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.6675   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.8327   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -2.0273   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.6099   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -2.2168   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -4.5643   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.3481   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3099   -4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.9465   -4.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.7478   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 27  2  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 17 22  1  0  0  0  0
 11 13  1  0  0  0  0
 27 28  1  0  0  0  0
  2 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 28  1  0  0  0  0
 11 22  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 10  9  1  0  0  0  0
  2  1  1  1  0  0  0
 25  5  1  0  0  0  0
 25 26  1  1  0  0  0
  7  8  2  0  0  0  0
 11 12  1  1  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  7  5  1  0  0  0  0
 17 19  1  6  0  0  0
 14 15  1  0  0  0  0
  5  6  1  6  0  0  0
 14 13  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
 11 10  1  0  0  0  0
 31 33  1  0  0  0  0
  7 27  1  0  0  0  0
 31 32  2  0  0  0  0
  5  4  1  0  0  0  0
 19 21  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 22 63  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 10 49  1  6  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 27 71  1  1  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 28 72  1  0  0  0  0
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 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 26 68  1  0  0  0  0
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 16 58  1  0  0  0  0
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 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 33 77  1  0  0  0  0
 21 62  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -1.9870    2.4864   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    1.0189   -2.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.9837   -3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    1.5601   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.9177   -0.5231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4860   -0.4548   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.5907   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.6229    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9791    2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.1995    2.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0169    1.7654    3.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4808    3.1245    3.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    0.7531    4.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.0231    5.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.0656    5.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1880    1.3976    6.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    2.0556    3.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6843    3.5241    4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    1.6648    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    1.3622    2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.6661    4.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.8246    2.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.7553    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    2.1746    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.8986    0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6633    3.2862    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.2020   -1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7140   -1.3293   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.8197   -2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1299   -1.6516   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.3108   -2.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -4.2257   -2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -3.5875   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.0477   -3.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    0.4663   -3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    3.0913   -3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    2.9668   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    2.5392   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.0382   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.5613   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    1.4508   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.6369   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -1.1036    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.3531   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.0188   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.3829    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.1722    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.8684    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1875    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.3068    4.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    3.9846    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0906   -0.2650    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6473    1.9427    6.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    0.0515    4.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.8134    6.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1997    3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    3.8477    4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.6997    5.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    1.7971    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.8120    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.8689    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.7704    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.2598    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.8511   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.9438    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    3.8435   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    3.2101    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.4478   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.6675   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.8327   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -2.0273   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.6099   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -2.2168   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -4.5643   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.3481   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3099   -4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.9465   -4.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.7478   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
 27  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 25  1  0
 17 22  1  0
 11 13  1  0
 27 28  1  0
  2 35  1  0
 35 34  1  0
 34 29  1  0
 29 28  1  0
 11 22  1  0
 29 30  1  0
 29 31  1  6
 10  9  1  0
  2  1  1  1
 25  5  1  0
 25 26  1  1
  7  8  2  0
 11 12  1  1
  8  9  1  0
 15 16  1  0
  7  5  1  0
 17 19  1  6
 14 15  1  0
  5  6  1  6
 14 13  1  0
 17 18  1  0
 15 17  1  0
 19 20  2  0
 11 10  1  0
 31 33  1  0
  7 27  1  0
 31 32  2  0
  5  4  1  0
 19 21  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 13 53  1  0
 13 54  1  0
 22 63  1  6
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 10 49  1  6
  8 46  1  0
  9 47  1  0
  9 48  1  0
  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
 27 71  1  1
 35 80  1  0
 35 81  1  0
 34 78  1  0
 34 79  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 16 58  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 33 77  1  0
 21 62  1  0
M  END


  Mrv1652306202120193D          

 81 85  0  0  0  0            999 V2000
   -1.9870    2.4864   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    1.0189   -2.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.9837   -3.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8809    1.5601   -1.9371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7424    0.9177   -0.5231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4860   -0.4548   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.5907   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.6229    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9791    2.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1754    1.1995    2.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0169    1.7654    3.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4808    3.1245    3.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    0.7531    4.4305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8922    1.0231    5.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340    1.0656    5.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1880    1.3976    6.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    2.0556    3.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6843    3.5241    4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    1.6648    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    1.3622    2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.6661    4.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.8246    2.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.7553    1.5579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8892    2.1746    0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3796    1.8986    0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6633    3.2862    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.2020   -1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7140   -1.3293   -1.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6559   -1.8197   -2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1299   -1.6516   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.3108   -2.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -4.2257   -2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -3.5875   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.0477   -3.8996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4348    0.4663   -3.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8123    3.0913   -3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    2.9668   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    2.5392   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.0382   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.5613   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    1.4508   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.6369   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -1.1036    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.3531   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.0188   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.3829    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.1722    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.8684    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1875    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.3068    4.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    3.9846    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    3.1842    3.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.7558    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.2650    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.2296    6.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.9427    6.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    0.0515    4.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.8134    6.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1997    3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    3.8477    4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.6997    5.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    1.7971    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.8120    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.8689    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.7704    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.2598    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.8511   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.9438    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    3.8435   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    3.2101    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.4478   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.6675   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.8327   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -2.0273   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.6099   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -2.2168   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -4.5643   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.3481   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3099   -4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.9465   -4.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.7478   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 27  2  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 17 22  1  0  0  0  0
 11 13  1  0  0  0  0
 27 28  1  0  0  0  0
  2 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 28  1  0  0  0  0
 11 22  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 10  9  1  0  0  0  0
  2  1  1  1  0  0  0
 25  5  1  0  0  0  0
 25 26  1  1  0  0  0
  7  8  2  0  0  0  0
 11 12  1  1  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  7  5  1  0  0  0  0
 17 19  1  6  0  0  0
 14 15  1  0  0  0  0
  5  6  1  6  0  0  0
 14 13  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
 11 10  1  0  0  0  0
 31 33  1  0  0  0  0
  7 27  1  0  0  0  0
 31 32  2  0  0  0  0
  5  4  1  0  0  0  0
 19 21  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 22 63  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 10 49  1  6  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 27 71  1  1  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 16 58  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 33 77  1  0  0  0  0
 21 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-25-13-14-26(2,23(32)33)17-19(25)18-7-8-20-27(3)11-10-22(31)30(6,24(34)35)21(27)9-12-29(20,5)28(18,4)16-15-25/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,25+,26+,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
ZZWXYBPRSDQAJH-URWDQANLSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.81350066404205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,9-dicarboxylic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.786526032333333

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.893195916728686

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.289820456008675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0375461177237444

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
135.34169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,9-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -1.9870    2.4864   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    1.0189   -2.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.9837   -3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    1.5601   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.9177   -0.5231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4860   -0.4548   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.5907   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.6229    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9791    2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.1995    2.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0169    1.7654    3.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4808    3.1245    3.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    0.7531    4.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.0231    5.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.0656    5.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1880    1.3976    6.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    2.0556    3.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6843    3.5241    4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    1.6648    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    1.3622    2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.6661    4.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.8246    2.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3796    1.8986    0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6633    3.2862    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.2020   -1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7140   -1.3293   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.8197   -2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1299   -1.6516   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.3108   -2.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -4.2257   -2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -3.5875   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.0477   -3.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    0.4663   -3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0576    2.5392   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.0382   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.5613   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    1.4508   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.6369   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -1.1036    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.3531   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.0188   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.3829    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.1722    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.8684    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1875    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.3068    4.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    3.9846    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    3.1842    3.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.7558    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.2650    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.2296    6.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.9427    6.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    0.0515    4.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.8134    6.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1997    3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    3.8477    4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.6997    5.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    1.7971    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.8120    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.8689    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.7704    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.2598    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.8511   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.9438    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    3.8435   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    3.2101    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.4478   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.6675   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.8327   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -2.0273   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.6099   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -2.2168   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -4.5643   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.3481   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3099   -4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.9465   -4.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.7478   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
 27  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 25  1  0
 17 22  1  0
 11 13  1  0
 27 28  1  0
  2 35  1  0
 35 34  1  0
 34 29  1  0
 29 28  1  0
 11 22  1  0
 29 30  1  0
 29 31  1  6
 10  9  1  0
  2  1  1  1
 25  5  1  0
 25 26  1  1
  7  8  2  0
 11 12  1  1
  8  9  1  0
 15 16  1  0
  7  5  1  0
 17 19  1  6
 14 15  1  0
  5  6  1  6
 14 13  1  0
 17 18  1  0
 15 17  1  0
 19 20  2  0
 11 10  1  0
 31 33  1  0
  7 27  1  0
 31 32  2  0
  5  4  1  0
 19 21  1  0
 14 55  1  0
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 15 57  1  6
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 13 54  1  0
 22 63  1  6
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  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
 27 71  1  1
 35 80  1  0
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 34 78  1  0
 34 79  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 16 58  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 33 77  1  0
 21 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.987   2.486  -2.350  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   1.019  -2.576  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055   0.984  -3.005  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881   1.560  -1.937  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.742   0.918  -0.523  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.486  -0.455  -0.585  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.726   0.591  -0.167  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.157   0.623   1.111  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.328   0.979   2.312  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.175   1.200   2.022  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.017   1.765   3.253  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.481   3.124   3.772  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.910   0.753   4.431  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.892   1.023   5.566  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.334   1.066   5.079  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.188   1.398   6.188  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.598   2.056   3.910  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.684   3.524   4.368  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.000   1.665   3.381  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.263   1.362   2.227  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.967   1.666   4.334  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.520   1.825   2.785  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.650   2.755   1.558  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.889   2.175   0.363  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.380   1.899   0.623  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.663   3.286   0.594  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.722   0.202  -1.268  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.714  -1.329  -1.483  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.656  -1.820  -2.599  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.130  -1.652  -2.179  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.405  -3.311  -2.830  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.186  -4.226  -2.620  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.173  -3.587  -3.301  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.370  -1.048  -3.900  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.435   0.466  -3.718  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.812   3.091  -3.247  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.465   2.967  -1.519  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.058   2.539  -2.119  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.255  -0.038  -3.248  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.079   1.561  -3.929  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.915   1.451  -2.291  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.708   2.637  -1.912  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.246  -1.104   0.264  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.571  -0.353  -0.626  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.231  -1.019  -1.485  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.196   0.383   1.332  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.441   0.172   3.045  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.786   1.868   2.752  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.584   0.188   1.897  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.737   3.307   4.818  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.869   3.985   3.228  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.391   3.184   3.742  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.895   0.756   4.845  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.091  -0.265   4.061  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.791   0.230   6.318  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.647   1.943   6.108  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.618   0.052   4.766  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.938   0.813   6.931  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.836   4.200   3.519  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.794   3.848   4.906  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.530   3.700   5.042  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.589   1.797   5.238  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.745   0.812   2.410  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.696   2.869   1.257  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.305   3.770   1.768  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.417   1.260   0.086  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.009   2.851  -0.492  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.989   3.944   1.396  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.884   3.844  -0.321  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.424   3.210   0.671  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.727   0.448  -0.893  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.701  -1.668  -1.713  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.974  -1.833  -0.541  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.805  -2.027  -2.957  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.401  -0.610  -1.986  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.345  -2.217  -1.264  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.166  -4.564  -3.383  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.084  -1.348  -4.678  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.381  -1.310  -4.295  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.164   0.947  -4.668  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.480   0.748  -3.538  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   27   35    1                                             
CONECT    3    4    2   39   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5   25    7    6    4                                             
CONECT    6    5   43   44   45                                             
CONECT    7    8    5   27                                                  
CONECT    8    7    9   46                                                  
CONECT    9   10    8   47   48                                             
CONECT   10   25    9   11   49                                             
CONECT   11   13   22   12   10                                             
CONECT   12   11   50   51   52                                             
CONECT   13   11   14   53   54                                             
CONECT   14   15   13   55   56                                             
CONECT   15   16   14   17   57                                             
CONECT   16   15   58                                                       
CONECT   17   22   19   18   15                                             
CONECT   18   17   59   60   61                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   62                                                       
CONECT   22   23   17   11   63                                             
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   66   67                                             
CONECT   25   24   10    5   26                                             
CONECT   26   25   68   69   70                                             
CONECT   27    2   28    7   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   34   28   30   31                                             
CONECT   30   29   74   75   76                                             
CONECT   31   29   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   77                                                       
CONECT   34   35   29   78   79                                             
CONECT   35    2   34   80   81                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -1.9870    2.4864   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    1.0189   -2.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.9837   -3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    1.5601   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.9177   -0.5231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4860   -0.4548   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.5907   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.6229    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9791    2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.1995    2.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0169    1.7654    3.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4808    3.1245    3.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    0.7531    4.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.0231    5.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.0656    5.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1880    1.3976    6.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    2.0556    3.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6843    3.5241    4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    1.6648    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    1.3622    2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.6661    4.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.8246    2.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.7553    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    2.1746    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.8986    0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6633    3.2862    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.2020   -1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7140   -1.3293   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.8197   -2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1299   -1.6516   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.3108   -2.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -4.2257   -2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8947    0.7558    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.2650    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.2296    6.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.9427    6.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    0.0515    4.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.8134    6.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1997    3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    3.8477    4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.6997    5.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    1.7971    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.8120    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.8689    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.7704    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.2598    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.8511   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.9438    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    3.8435   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    3.2101    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.4478   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.6675   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.8327   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -2.0273   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.6099   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1662   -4.5643   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.3481   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3099   -4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4801    0.7478   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
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M  END

View in JSmol

Synonyms

Value	Source
Aceriphyllate D	Generator

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,9-dicarboxylic acid

Traditional Name

(2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,9-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-25-13-14-26(2,23(32)33)17-19(25)18-7-8-20-27(3)11-10-22(31)30(6,24(34)35)21(27)9-12-29(20,5)28(18,4)16-15-25/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,25+,26+,27+,28+,29+,30-/m0/s1

InChI Key

ZZWXYBPRSDQAJH-URWDQANLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Mukdenia rossii	JEOL database	Van, L. T. K., et al, J. Nat. Prod. 72, 1419 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
15-hydroxysteroid
Hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	5.75	ALOGPS
logP	5.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.34 m³·mol⁻¹	ChemAxon
Polarizability	55.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

24657360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44254602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Van, L. T. K., et al. (2009). Van, L. T. K., et al, J. Nat. Prod. 72, 1419 (2009). J. Nat. Prod..

Showing NP-Card for aceriphyllic acid D (NP0034656)

MOL for NP0034656 (aceriphyllic acid D)

3D MOL for NP0034656 (aceriphyllic acid D)

3D SDF for NP0034656 (aceriphyllic acid D)

3D-SDF for NP0034656 (aceriphyllic acid D)

PDB for NP0034656 (aceriphyllic acid D)

3D PDB for NP0034656 (aceriphyllic acid D)

SMILES for NP0034656 (aceriphyllic acid D)

INCHI for NP0034656 (aceriphyllic acid D)

Structure for NP0034656 (aceriphyllic acid D)

3D Structure for NP0034656 (aceriphyllic acid D)