NP-MRD: Showing NP-Card for Dehydrotumulosic acid (NP0023366)

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Record Information

Version

1.0

Created at

2021-01-06 08:27:18 UTC

Updated at

2021-07-15 17:41:33 UTC

NP-MRD ID

NP0023366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydrotumulosic acid

Provided By

NPAtlas

Description

Dehydrotumulosic acid, also known as dehydrotumulosate, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dehydrotumulosic acid is found in Daedalea dicknsii, Melanoporia juniperina, Melanoporia rosea, Poria, Trametes dicknsii, Trametes feei, Trametes lilacino, Trametes lilacino-gilva and Poria cocos . It was first documented in 1996 (PMID: 8984162). Based on a literature review a significant number of articles have been published on Dehydrotumulosic acid (PMID: 34242946) (PMID: 34056287) (PMID: 33658229) (PMID: 33166752).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

 83 86  0  0  0  0            999 V2000
    5.4423   -0.3746    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.1210    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.6415   -0.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6554   -1.3559   -0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4833   -1.9129   -0.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9464   -2.8811   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.7460   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.9525   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -0.9744   -1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997   -1.7620   -2.0288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3515   -2.5117   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.5729   -2.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3974    0.3953   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1118    1.7556   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    0.4049   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    1.1917   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.2971   -0.9602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4510    0.5251    0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5726   -0.6620    0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9533   -1.7183   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.2771    1.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4754   -0.3814    2.9331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5429    0.5522    2.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5077   -0.1715    1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.4167    1.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6682    2.1050    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    2.5278    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.4168    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.8720    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.6279    0.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6828   -0.0885   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5211    1.1749   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.5768   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3697    1.8398   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804    0.9748    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.6478    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    0.0558    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.3120   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.2063   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.6510    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -2.2377    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.5800    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -4.8960   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.3360   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9536    1.9366   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    1.7569   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.8378   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    2.4035   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8171   -1.2308   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -2.5416   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0209   -1.0574    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    0.1677    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    1.1536    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736    0.2977    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    2.4079    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.4978    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.0551    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.7804    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    3.4534    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.1997    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.4972    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.0759    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -1.5563    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.0375   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.2704   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    1.1155    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -0.0377   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5589    1.6281    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    0.0542    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729    1.5871    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31  9  1  0  0  0  0
 31 13  1  0  0  0  0
 28 15  1  0  0  0  0
 25 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  8 43  1  0  0  0  0
  9 44  1  6  0  0  0
 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
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 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
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 16 52  1  0  0  0  0
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 35 83  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    5.4423   -0.3746    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.1210    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.6415   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.3559   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -1.9129   -0.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9464   -2.8811   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.7460   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.9525   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -0.9744   -1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997   -1.7620   -2.0288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3515   -2.5117   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9533   -1.7183   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1004    2.4079    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.4978    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.0551    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.7804    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    3.4534    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.1997    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.4972    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.0759    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -1.5563    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.0375   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.2704   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    1.1155    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -0.0377   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    2.4830   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    2.2632   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.4372   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    1.6281    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    0.0542    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729    1.5871    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
  2 33  1  0
 33 34  1  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  1
  8 43  1  0
  9 44  1  6
 10 45  1  6
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  6
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  1
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END


  Mrv1652307042108173D          

 83 86  0  0  0  0            999 V2000
    5.4423   -0.3746    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.1210    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.6415   -0.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6554   -1.3559   -0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4833   -1.9129   -0.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9464   -2.8811   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.7460   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.9525   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -0.9744   -1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997   -1.7620   -2.0288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3515   -2.5117   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.5729   -2.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3974    0.3953   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1118    1.7556   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    0.4049   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    1.1917   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.2971   -0.9602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4510    0.5251    0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5726   -0.6620    0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9533   -1.7183   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.2771    1.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4754   -0.3814    2.9331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5429    0.5522    2.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5077   -0.1715    1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.4167    1.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6682    2.1050    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    2.5278    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.4168    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.8720    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.6279    0.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6828   -0.0885   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5211    1.1749   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.5768   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3697    1.8398   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804    0.9748    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.6478    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    0.0558    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.3120   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.2063   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.6510    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -2.2377    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.5800    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -4.8960   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.3360   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -2.2989   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -3.4792   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.9298   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -0.1414   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.5373   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.9366   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    1.7569   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.8378   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    2.4035   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    0.9929   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    0.0440   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.2308   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -2.5416   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -2.0963   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -1.9621    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.9630    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -1.0574    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    0.1677    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    1.1536    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736    0.2977    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    2.4079    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.4978    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.0551    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.7804    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    3.4534    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.1997    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.4972    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.0759    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -1.5563    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.0375   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.2704   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    1.1155    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -0.0377   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    2.4830   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    2.2632   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.4372   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    1.6281    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    0.0542    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729    1.5871    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31  9  1  0  0  0  0
 31 13  1  0  0  0  0
 28 15  1  0  0  0  0
 25 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  8 43  1  0  0  0  0
  9 44  1  6  0  0  0
 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  6  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  6  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])[C@](C3=C([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25-,26-,29+,30-,31-/m0/s1

> <INCHI_KEY>
LADJWZMBZBVBSB-UHFFFAOYSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.432052788402984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5S,7S,11R,13S,14R,15S)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.316664251000002

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.900497413856183

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.749323538501943

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785407407028305

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
142.4212

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5S,7S,11R,13S,14R,15S)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    5.4423   -0.3746    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.1210    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.6415   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.3559   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -1.9129   -0.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9464   -2.8811   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.7460   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.9525   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -0.9744   -1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997   -1.7620   -2.0288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3515   -2.5117   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.5729   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    0.3953   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7559    0.4049   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    1.1917   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.2971   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.5251    0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5726   -0.6620    0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9533   -1.7183   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.2771    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -0.3814    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.5522    2.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5077   -0.1715    1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.4167    1.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6682    2.1050    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    2.5278    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.4168    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.8720    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.6279    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.0885   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5211    1.1749   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.5768   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3697    1.8398   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804    0.9748    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.6478    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    0.0558    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.3120   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.2063   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.6510    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -2.2377    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.5800    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -4.8960   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.3360   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -2.2989   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -3.4792   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.9298   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -0.1414   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.5373   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.9366   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    1.7569   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.8378   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    2.4035   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    0.9929   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    0.0440   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.2308   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -2.5416   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -2.0963   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -1.9621    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.9630    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -1.0574    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    0.1677    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    1.1536    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736    0.2977    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    2.4079    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.4978    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.0551    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.7804    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    3.4534    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.1997    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.4972    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.0759    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -1.5563    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.0375   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.2704   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    1.1155    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -0.0377   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    2.4830   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    2.2632   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.4372   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    1.6281    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    0.0542    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729    1.5871    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
  2 33  1  0
 33 34  1  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  1
  8 43  1  0
  9 44  1  6
 10 45  1  6
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  6
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  1
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       5.442  -0.375   1.569  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.698  -0.121   0.290  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.710  -0.642  -0.779  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.655  -1.356  -0.013  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.483  -1.913  -0.719  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.946  -2.881  -1.776  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.056  -2.746  -2.322  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.163  -3.953  -2.181  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.520  -0.974  -1.313  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.400  -1.762  -2.029  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.352  -2.512  -1.160  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.400  -0.573  -2.553  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.397   0.395  -1.355  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.112   1.756  -1.967  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.756   0.405  -0.817  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.643   1.192  -1.401  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.054   1.297  -0.960  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.451   0.525   0.227  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.573  -0.662   0.560  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.953  -1.718  -0.520  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.987  -1.277   1.838  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.475  -0.381   2.933  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.543   0.552   2.381  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.508  -0.172   1.675  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.787   1.417   1.364  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.668   2.105   2.061  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.710   2.528   0.858  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.164  -0.417   0.338  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.198  -0.872   1.074  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.244  -0.628   0.850  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.683  -0.089  -0.428  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.521   1.175  -0.112  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.869   0.577  -0.249  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.370   1.840  -1.002  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.880   0.975   0.767  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.088  -0.648   2.330  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.634   0.056   2.044  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.400  -1.312  -1.384  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.417   0.206  -1.384  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.336  -0.651   0.804  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.179  -2.238   0.495  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.966  -2.580   0.060  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.491  -4.896  -1.923  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.002  -0.336  -2.080  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.790  -2.299  -2.897  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.317  -3.479  -1.274  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.397  -0.930  -2.812  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.058  -0.141  -3.446  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.696   2.537  -1.415  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.954   1.937  -2.052  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.507   1.757  -3.026  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.398   1.838  -2.261  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.270   2.404  -0.889  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.656   0.993  -1.879  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.454   0.044  -0.037  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.817  -1.231  -1.479  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.227  -2.542  -0.381  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.973  -2.096  -0.307  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.864  -1.962   1.621  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.260  -1.963   2.291  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.021  -1.057   3.658  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.710   0.168   3.490  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.032   1.154   3.155  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.374   0.298   1.801  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.100   2.408   3.075  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.779   1.498   2.291  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.359   3.055   1.573  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.373   2.780   1.730  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.137   3.453   0.663  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.340   2.200   0.017  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.395  -1.497   1.973  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.546   0.076   1.699  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.786  -1.556   1.121  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.815   2.038  -0.130  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.398   1.270  -0.757  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.903   1.115   0.956  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.383  -0.038  -1.054  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.237   2.483  -1.201  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.570   2.263  -0.402  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.940   1.437  -1.966  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.559   1.628   1.565  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.428   0.054   1.121  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.673   1.587   0.206  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6    9   42                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   43                                                       
CONECT    9    5   10   31   44                                             
CONECT   10    9   11   12   45                                             
CONECT   11   10   46                                                       
CONECT   12   10   13   47   48                                             
CONECT   13   12   14   15   31                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   16   28                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53   54                                             
CONECT   18   17   19   25   55                                             
CONECT   19   18   20   21   28                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   25   63                                             
CONECT   24   23   64                                                       
CONECT   25   23   26   27   18                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   68   69   70                                             
CONECT   28   19   29   15                                                  
CONECT   29   28   30   71                                                  
CONECT   30   29   31   72   73                                             
CONECT   31   30   32    9   13                                             
CONECT   32   31   74   75   76                                             
CONECT   33    2   34   35   77                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
    5.4423   -0.3746    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.1210    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.6415   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.3559   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -1.9129   -0.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9464   -2.8811   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.7460   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.9525   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -0.9744   -1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997   -1.7620   -2.0288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3515   -2.5117   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.5729   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    0.3953   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1118    1.7556   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    0.4049   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    1.1917   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.2971   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.5251    0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5726   -0.6620    0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9533   -1.7183   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.2771    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -0.3814    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.5522    2.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5077   -0.1715    1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.4167    1.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6682    2.1050    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    2.5278    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.4168    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.8720    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.6279    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.0885   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5211    1.1749   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.5768   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3697    1.8398   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804    0.9748    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.6478    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    0.0558    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.3120   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.2063   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.6510    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -2.2377    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.5800    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -4.8960   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.3360   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -2.2989   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -3.4792   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.9298   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -0.1414   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.5373   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.9366   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    1.7569   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.8378   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    2.4035   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    0.9929   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    0.0440   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.2308   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -2.5416   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -2.0963   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -1.9621    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.9630    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -1.0574    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    0.1677    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    1.1536    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736    0.2977    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    2.4079    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.4978    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    3.0551    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.7804    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    3.4534    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.1997    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.4972    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    0.0759    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -1.5563    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.0375   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.2704   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    1.1155    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -0.0377   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    2.4830   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    2.2632   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.4372   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    1.6281    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    0.0542    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729    1.5871    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
  2 33  1  0
 33 34  1  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  1
  8 43  1  0
  9 44  1  6
 10 45  1  6
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  6
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  1
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Dehydrotumulosate	Generator
Dehydrotumulosic acid, (3alpha,16alpha)-isomer	MeSH
2-{5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-6-methyl-5-methylideneheptanoate	Generator
2-{5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl}-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₈O₄

Average Mass

484.7210 Da

Monoisotopic Mass

484.35526 Da

IUPAC Name

(2S)-2-[(2S,5S,7S,11R,13S,14R,15S)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2S)-2-[(2S,5S,7S,11R,13S,14R,15S)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C1C(O)CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C)C(O)=O

InChI Identifier

InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)

InChI Key

LADJWZMBZBVBSB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daedalea dicknsii	Fungi	KNApSAcK
Melanoporia juniperina	-	KNApSAcK
Melanoporia rosea	-	KNApSAcK
Poria	NPAtlas	8984162
Trametes dicknsii	Fungi	KNApSAcK
Trametes feei	Fungi	KNApSAcK
Trametes lilacino	Fungi	KNApSAcK
Trametes lilacino-gilva	Fungi	KNApSAcK
Wolfiporia cocos	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Triterpenoid
Ergosterol-skeleton
Ergostane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Delta-7-steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	6.2	ALOGPS
logP	5.32	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.42 m³·mol⁻¹	ChemAxon
Polarizability	57.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019490

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023804

Chemspider ID

11178121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22134159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cuella MJ, Giner RM, Recio MC, Just MJ, Manez S, Rios JL: Two fungal lanostane derivatives as phospholipase A2 inhibitors. J Nat Prod. 1996 Oct;59(10):977-9. doi: 10.1021/np9604339. [PubMed:8984162 ]
Zhang J, Guo H, Yan F, Yuan S, Li S, Zhu P, Chen W, Peng C, Peng D: An UPLC - Q - Orbitrap method for pharmacokinetics and tissue distribution of four triterpenoids in rats after oral administration of Poria cocos ethanol extracts. J Pharm Biomed Anal. 2021 Sep 5;203:114237. doi: 10.1016/j.jpba.2021.114237. Epub 2021 Jul 2. [PubMed:34242946 ]
Wang B, Feng X, Liu S, Qiu F, Lu X, Li Z: Comprehensive Quality Assessment of Kaixin Powder by HPLC-DAD Quantification and HPLC-QTOF-MS/MS Confirmation. ACS Omega. 2021 Apr 21;6(17):11319-11326. doi: 10.1021/acsomega.1c00289. eCollection 2021 May 4. [PubMed:34056287 ]
Cai H, Cheng Y, Zhu Q, Kong D, Chen X, Tamai I, Lu Y: Identification of Triterpene Acids in Poria cocos Extract as Bile Acid Uptake Transporter Inhibitors. Drug Metab Dispos. 2021 May;49(5):353-360. doi: 10.1124/dmd.120.000308. Epub 2021 Mar 3. [PubMed:33658229 ]
Sofrenic I, Andelkovic B, Todorovic N, Stanojkovic T, Vujisic L, Novakovic M, Milosavljevic S, Tesevic V: Cytotoxic triterpenoids and triterpene sugar esters from the medicinal mushroom Fomitopsis betulina. Phytochemistry. 2021 Jan;181:112580. doi: 10.1016/j.phytochem.2020.112580. Epub 2020 Nov 6. [PubMed:33166752 ]

Showing NP-Card for Dehydrotumulosic acid (NP0023366)

MOL for NP0023366 (Dehydrotumulosic acid)

3D MOL for NP0023366 (Dehydrotumulosic acid)

3D SDF for NP0023366 (Dehydrotumulosic acid)

3D-SDF for NP0023366 (Dehydrotumulosic acid)

PDB for NP0023366 (Dehydrotumulosic acid)

3D PDB for NP0023366 (Dehydrotumulosic acid)

SMILES for NP0023366 (Dehydrotumulosic acid)

INCHI for NP0023366 (Dehydrotumulosic acid)

Structure for NP0023366 (Dehydrotumulosic acid)

3D Structure for NP0023366 (Dehydrotumulosic acid)