NP-MRD: Showing NP-Card for 3beta-acetoxy-16beta-hydroxybetulinic acid (NP0030230)

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Record Information

Version

2.0

Created at

2021-06-19 21:38:20 UTC

Updated at

2021-06-29 23:58:04 UTC

NP-MRD ID

NP0030230

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetoxy-16beta-hydroxybetulinic acid

Provided By

JEOL Database JEOL Logo

Description

3Beta-acetoxy-16beta-hydroxybetulinic acid, also known as 3β-acetoxy-16β-hydroxybetulinate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-acetoxy-16beta-hydroxybetulinic acid is found in Fagara tessmannii (Rutaceae) and Fagara tessmannii Engl.. 3beta-acetoxy-16beta-hydroxybetulinic acid was first documented in 2007 (PMID: 17270224). Based on a literature review very few articles have been published on 3beta-acetoxy-16beta-hydroxybetulinic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123383D          

 87 91  0  0  0  0            999 V2000
    3.4453    1.2984    4.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    2.5078    4.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    3.2533    3.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    3.2408    3.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7498    4.3029    4.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2184    4.1860    4.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1780    3.4920    3.3980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1849    4.5669    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    4.8597    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    5.2829    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    2.4433    3.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8402    1.6904    1.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0105    0.7474    1.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9039    0.1004    0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5534   -0.6132   -0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4877   -1.4861   -1.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7200   -0.6278   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -2.5636   -1.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4860   -3.6609   -2.3579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1283   -4.3596   -2.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0629   -5.3200   -3.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -6.5463   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -7.4169   -4.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -6.9008   -2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -3.3704   -2.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2370   -2.8350   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -4.1890   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -2.2437   -1.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0738   -1.2568   -1.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9942   -0.4385    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6721    0.3557    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7043    1.5272   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.9482    1.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6551   -0.2042    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.9399    2.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5096    2.7223    3.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6370    3.5524    3.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.8381    5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    0.7241    4.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.2194    4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    3.4303    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.6992    4.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.7532    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    4.1793    5.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    5.3028    4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    5.1684    4.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    3.5690    5.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    5.9497    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7110    4.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    2.4579    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.0335    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    1.3026    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.6082    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.8714   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3788    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.2649   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.1763   -3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    0.2396   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.0939   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -3.0437   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -3.2735   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -4.3988   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -4.8841   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -8.4020   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -6.9744   -5.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -7.5407   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -2.4261   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -3.6327   -4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -2.0582   -3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -5.0799   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -3.6068   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -4.5276   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -2.7978   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.5997   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.7970   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.2418    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.1485    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.1914   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    2.1012   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    2.2279   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.0059    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.6573    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    0.1439    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.6748    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.3983    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    2.0143    4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    4.3383    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 11  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  7  1  0  0  0  0
 11  7  1  0  0  0  0
 15 31  1  0  0  0  0
 28 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 11  1  0  0  0  0
 15 14  1  0  0  0  0
 33 34  1  1  0  0  0
 31 33  1  0  0  0  0
  4  2  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 31 32  1  6  0  0  0
 19 20  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  6  0  0  0
  7  8  1  6  0  0  0
 19 18  1  0  0  0  0
  2  1  2  3  0  0  0
 25 26  1  6  0  0  0
  2  3  1  0  0  0  0
 20 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 16 15  1  0  0  0  0
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M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    3.4453    1.2984    4.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    2.5078    4.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    3.2533    3.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    3.2408    3.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7498    4.3029    4.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    4.1860    4.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    3.4920    3.3980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1849    4.5669    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    4.8597    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    5.2829    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    2.4433    3.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8402    1.6904    1.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0105    0.7474    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    0.1004    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.6132   -0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4877   -1.4861   -1.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7200   -0.6278   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1283   -4.3596   -2.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0629   -5.3200   -3.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -6.5463   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -7.4169   -4.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -6.9008   -2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -3.3704   -2.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2370   -2.8350   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -4.1890   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -2.2437   -1.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0738   -1.2568   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.4385    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.3557    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7043    1.5272   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.9482    1.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0809    0.8714   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3788    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.2649   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3545    0.2396   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.0939   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -3.0437   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -3.2735   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -4.3988   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -4.8841   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -8.4020   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -6.9744   -5.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -7.5407   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -2.4261   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -3.6327   -4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -2.0582   -3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -5.0799   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -3.6068   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -4.5276   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -2.7978   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.5997   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.7970   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.2418    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.1485    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.1914   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    2.1012   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    2.2279   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.0059    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.6573    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    0.1439    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.6748    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.3983    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    2.0143    4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    4.3383    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 30 31  1  0
 12 11  1  0
 33 35  1  0
 35 36  1  0
 36  7  1  0
 11  7  1  0
 15 31  1  0
 28 25  1  0
 16 18  1  0
 16 28  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 11  1  0
 15 14  1  0
 33 34  1  1
 31 33  1  0
  4  2  1  0
 12 13  1  0
 20 21  1  0
 13 14  1  0
 31 32  1  6
 19 20  1  0
 36 37  1  0
 16 17  1  6
  7  8  1  6
 19 18  1  0
  2  1  2  3
 25 26  1  6
  2  3  1  0
 20 25  1  0
 21 22  1  0
 25 27  1  0
 22 23  1  0
 12 33  1  0
 22 24  2  0
 16 15  1  0
  8 10  1  0
 28 29  1  0
  8  9  2  0
 19 61  1  0
 19 62  1  0
 20 63  1  1
 18 59  1  0
 18 60  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
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 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 12 50  1  6
 35 84  1  0
 35 85  1  0
 36 86  1  1
 11 49  1  1
  6 46  1  0
  6 47  1  0
  5 44  1  0
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 34 81  1  0
 34 82  1  0
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 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 87  1  0
  1 38  1  0
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  3 40  1  0
  3 41  1  0
  3 42  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 10 48  1  0
M  END


  Mrv1652306192123383D          

 87 91  0  0  0  0            999 V2000
    3.4453    1.2984    4.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    2.5078    4.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    3.2533    3.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    3.2408    3.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7498    4.3029    4.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2184    4.1860    4.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1780    3.4920    3.3980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1849    4.5669    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    4.8597    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    5.2829    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    2.4433    3.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8402    1.6904    1.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0105    0.7474    1.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9039    0.1004    0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5534   -0.6132   -0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4877   -1.4861   -1.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7200   -0.6278   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -2.5636   -1.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4860   -3.6609   -2.3579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1283   -4.3596   -2.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0629   -5.3200   -3.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -6.5463   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -7.4169   -4.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -6.9008   -2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2370   -2.8350   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -4.1890   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -2.2437   -1.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0738   -1.2568   -1.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9942   -0.4385    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6721    0.3557    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7043    1.5272   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7209    1.9399    2.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6370    3.5524    3.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.8381    5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    0.7241    4.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.2194    4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    3.4303    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.6992    4.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.7532    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    4.1793    5.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    5.3028    4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    5.1684    4.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8270    1.7110    4.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    2.4579    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.0335    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0409   -4.8841   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -8.4020   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -6.9744   -5.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -7.5407   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -2.4261   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4279   -5.0799   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -3.6068   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8538    0.2418    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8749    2.6748    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 36  7  1  0  0  0  0
 11  7  1  0  0  0  0
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  5  4  1  0  0  0  0
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 31 33  1  0  0  0  0
  4  2  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 31 32  1  6  0  0  0
 19 20  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  6  0  0  0
  7  8  1  6  0  0  0
 19 18  1  0  0  0  0
  2  1  2  3  0  0  0
 25 26  1  6  0  0  0
  2  3  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 25 27  1  0  0  0  0
 22 23  1  0  0  0  0
 12 33  1  0  0  0  0
 22 24  2  0  0  0  0
 16 15  1  0  0  0  0
  8 10  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  2  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  1  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 28 73  1  1  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
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 15 55  1  1  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 12 50  1  6  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  1  0  0  0
 11 49  1  1  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 43  1  6  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 37 87  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
  3 42  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 10 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030230

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-18(2)20-11-16-32(27(35)36)24(34)17-31(8)21(26(20)32)9-10-23-29(6)14-13-25(37-19(3)33)28(4,5)22(29)12-15-30(23,31)7/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20-,21+,22-,23+,24-,25-,26+,29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
YFCJVNPEQIVRMM-NUMAWVHMSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.747

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.04082524983264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-4-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.850053423333334

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.689899429070138

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61274618060698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.049484620346812

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
143.29250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-4-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    3.4453    1.2984    4.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    2.5078    4.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    3.2533    3.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    3.2408    3.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7498    4.3029    4.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    4.1860    4.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    3.4920    3.3980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1849    4.5669    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    4.8597    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    5.2829    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    2.4433    3.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8402    1.6904    1.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0105    0.7474    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    0.1004    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.6132   -0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4877   -1.4861   -1.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7200   -0.6278   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -2.5636   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.6609   -2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -4.3596   -2.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0629   -5.3200   -3.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -6.5463   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -7.4169   -4.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -6.9008   -2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -3.3704   -2.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2370   -2.8350   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -4.1890   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -2.2437   -1.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0738   -1.2568   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.4385    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.3557    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7043    1.5272   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.9482    1.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6551   -0.2042    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.9399    2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.7223    3.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6370    3.5524    3.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.8381    5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    0.7241    4.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.2194    4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    3.4303    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.6992    4.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.7532    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    4.1793    5.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    5.3028    4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    5.1684    4.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    3.5690    5.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    5.9497    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7110    4.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    2.4579    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.0335    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    1.3026    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.6082    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.8714   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3788    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.2649   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.1763   -3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    0.2396   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.0939   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -3.0437   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -3.2735   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -4.3988   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -4.8841   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -8.4020   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -6.9744   -5.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -7.5407   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -2.4261   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -3.6327   -4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -2.0582   -3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -5.0799   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -3.6068   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -4.5276   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -2.7978   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.5997   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.7970   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.2418    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.1485    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.1914   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    2.1012   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    2.2279   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.0059    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.6573    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    0.1439    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.6748    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.3983    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    2.0143    4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    4.3383    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 30 31  1  0
 12 11  1  0
 33 35  1  0
 35 36  1  0
 36  7  1  0
 11  7  1  0
 15 31  1  0
 28 25  1  0
 16 18  1  0
 16 28  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 11  1  0
 15 14  1  0
 33 34  1  1
 31 33  1  0
  4  2  1  0
 12 13  1  0
 20 21  1  0
 13 14  1  0
 31 32  1  6
 19 20  1  0
 36 37  1  0
 16 17  1  6
  7  8  1  6
 19 18  1  0
  2  1  2  3
 25 26  1  6
  2  3  1  0
 20 25  1  0
 21 22  1  0
 25 27  1  0
 22 23  1  0
 12 33  1  0
 22 24  2  0
 16 15  1  0
  8 10  1  0
 28 29  1  0
  8  9  2  0
 19 61  1  0
 19 62  1  0
 20 63  1  1
 18 59  1  0
 18 60  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 15 55  1  1
 13 51  1  0
 13 52  1  0
 14 53  1  0
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 17 58  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 12 50  1  6
 35 84  1  0
 35 85  1  0
 36 86  1  1
 11 49  1  1
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 43  1  6
 34 81  1  0
 34 82  1  0
 34 83  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 87  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
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 23 64  1  0
 23 65  1  0
 23 66  1  0
 10 48  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.445   1.298   4.723  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.459   2.508   4.137  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.762   3.253   3.980  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.239   3.241   3.596  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.750   4.303   4.619  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.218   4.186   4.701  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.178   3.492   3.398  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.185   4.567   2.296  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.719   4.860   1.531  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.330   5.283   2.247  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.956   2.443   3.258  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.840   1.690   1.908  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.010   0.747   1.612  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.904   0.100   0.227  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.553  -0.613  -0.015  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.488  -1.486  -1.349  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.720  -0.628  -2.615  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.616  -2.564  -1.303  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.486  -3.661  -2.358  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.128  -4.360  -2.309  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.063  -5.320  -3.386  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.600  -6.546  -3.142  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.446  -7.417  -4.352  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.131  -6.901  -2.100  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.074  -3.370  -2.423  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.237  -2.835  -3.860  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.362  -4.189  -2.124  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.895  -2.244  -1.338  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.074  -1.257  -1.228  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.994  -0.439   0.066  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.672   0.356   0.256  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.704   1.527  -0.772  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.553   0.948   1.769  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.655  -0.204   2.827  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.721   1.940   2.122  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.510   2.722   3.436  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.637   3.552   3.702  0.00  0.00           O+0
HETATM   38  H   UNK     0       4.361   0.838   5.086  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.539   0.724   4.872  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.714   4.219   4.492  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.971   3.430   2.920  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.609   2.699   4.397  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.564   3.753   2.682  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.187   4.179   5.616  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.032   5.303   4.267  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.246   5.168   4.836  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.052   3.569   5.567  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.149   5.950   1.547  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.827   1.711   4.062  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.888   2.458   1.131  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.084  -0.034   2.376  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.954   1.303   1.640  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.734  -0.608   0.139  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.081   0.871  -0.529  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.505  -1.379   0.769  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.207  -0.265  -3.061  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.236  -1.176  -3.407  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.355   0.240  -2.419  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.599  -2.094  -1.429  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.626  -3.044  -0.316  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.678  -3.273  -3.364  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.282  -4.399  -2.195  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.041  -4.884  -1.347  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.874  -8.402  -4.146  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.979  -6.974  -5.197  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.615  -7.541  -4.586  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.313  -2.426  -4.268  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.547  -3.633  -4.546  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.006  -2.058  -3.915  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.428  -5.080  -2.760  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.270  -3.607  -2.312  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.385  -4.528  -1.083  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.907  -2.798  -0.384  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.136  -0.600  -2.099  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.025  -1.797  -1.196  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.854   0.242   0.102  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.135  -1.149   0.887  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.893   1.191  -1.789  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.224   2.101  -0.802  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.519   2.228  -0.573  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.069  -1.006   2.675  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.651  -0.657   2.833  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.493   0.144   3.849  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.875   2.675   1.329  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.674   1.398   2.187  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.494   2.014   4.271  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.570   4.338   3.123  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   40   41   42                                             
CONECT    4    5   11    2   43                                             
CONECT    5    6    4   44   45                                             
CONECT    6    7    5   46   47                                             
CONECT    7   36   11    6    8                                             
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   48                                                       
CONECT   11   12    7    4   49                                             
CONECT   12   11   13   33   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   15   13   53   54                                             
CONECT   15   31   14   16   55                                             
CONECT   16   18   28   17   15                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   19   59   60                                             
CONECT   19   20   18   61   62                                             
CONECT   20   21   19   25   63                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   64   65   66                                             
CONECT   24   22                                                            
CONECT   25   28   26   20   27                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   70   71   72                                             
CONECT   28   25   16   29   73                                             
CONECT   29   30   28   74   75                                             
CONECT   30   29   31   76   77                                             
CONECT   31   30   15   33   32                                             
CONECT   32   31   78   79   80                                             
CONECT   33   35   34   31   12                                             
CONECT   34   33   81   82   83                                             
CONECT   35   33   36   84   85                                             
CONECT   36   35    7   37   86                                             
CONECT   37   36   87                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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 10 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
3b-Acetoxy-16b-hydroxybetulinate	Generator
3b-Acetoxy-16b-hydroxybetulinic acid	Generator
3beta-Acetoxy-16beta-hydroxybetulinate	Generator
3Β-acetoxy-16β-hydroxybetulinate	Generator
3Β-acetoxy-16β-hydroxybetulinic acid	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Mass

514.7470 Da

Monoisotopic Mass

514.36582 Da

IUPAC Name

(1R,2R,4S,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-4-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

Traditional Name

(1R,2R,4S,5R,8R,9R,10R,13R,14R,17S,19R)-17-(acetyloxy)-4-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])O[H]

InChI Identifier

InChI=1S/C32H50O5/c1-18(2)20-11-16-32(27(35)36)24(34)17-31(8)21(26(20)32)9-10-23-29(6)14-13-25(37-19(3)33)28(4,5)22(29)12-15-30(23,31)7/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20-,21+,22-,23+,24-,25-,26+,29-,30+,31+,32-/m0/s1

InChI Key

YFCJVNPEQIVRMM-NUMAWVHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fagara tessmannii (Rutaceae)	JEOL database	Mbaze, L. M., et al, Phytochemistry 68, 591 (2007)
Fagara tessmannii Engl.	Plant	KNApSAcK

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
18-hydroxysteroid
18-oxosteroid
12-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.47	ALOGPS
logP	5.85	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.29 m³·mol⁻¹	ChemAxon
Polarizability	60.04 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	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

17270094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16112763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mbaze LM, Poumale HM, Wansi JD, Lado JA, Khan SN, Iqbal MC, Ngadjui BT, Laatsch H: alpha-Glucosidase inhibitory pentacyclic triterpenes from the stem bark of Fagara tessmannii (Rutaceae). Phytochemistry. 2007 Mar;68(5):591-5. doi: 10.1016/j.phytochem.2006.12.015. Epub 2007 Jan 31. [PubMed:17270224 ]
Mbaze, L. M., et al. (2007). Mbaze, L. M., et al, Phytochemistry 68, 591 (2007). Phytochem..

Showing NP-Card for 3beta-acetoxy-16beta-hydroxybetulinic acid (NP0030230)

MOL for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

3D MOL for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

3D SDF for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

3D-SDF for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

PDB for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

3D PDB for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

SMILES for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

INCHI for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

Structure for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)

3D Structure for NP0030230 (3beta-acetoxy-16beta-hydroxybetulinic acid)