NP-MRD: Showing NP-Card for 2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid (NP0026197)

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Record Information

Version

1.0

Created at

2021-06-19 18:07:23 UTC

Updated at

2021-06-29 23:51:35 UTC

NP-MRD ID

NP0026197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid

Provided By

JEOL Database JEOL Logo

Description

2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid is found in Akebia trifoliata. It was first documented in 2003 (Mimaki, Y., et al.). Based on a literature review very few articles have been published on 2alpha,3beta-Dihydroxy-30-noroleana-12,20(29)-diene-28-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120073D          

 77 81  0  0  0  0            999 V2000
   -4.1343    3.5766    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    2.9389    3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    3.0523    4.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8549    2.7237    4.6934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5916    1.2610    4.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7073    0.3477    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.6768    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.9438    5.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2033    3.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1934   -0.0738    2.9336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2993   -0.3148    1.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5762    0.8409    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.2111    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.0373    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.1153    0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7945   -4.7550   -5.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -3.9689   -2.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6354    0.8399    3.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2753    2.0668    2.4192 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4655    4.0674    5.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    2.3636    5.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1477   -0.9449    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2069   -3.4875   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -5.1890   -3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -4.0684   -4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -2.8497   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -4.6866   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -5.5112   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.9943   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -5.9740   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.3560   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -3.5875   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -3.9337   -4.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.0496   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.8384   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -3.9065    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -0.8989   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.7398    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.8761    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -2.7574    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.8352    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5101    2.6727    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  1  0  0  0
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 16 30  1  0  0  0  0
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 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
  5  4  1  0  0  0  0
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  2 33  1  0  0  0  0
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  2  1  2  3  0  0  0
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  5  6  1  1  0  0  0
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 22 24  1  0  0  0  0
 20 21  1  0  0  0  0
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  6  7  2  0  0  0  0
 17 19  1  0  0  0  0
  6  8  1  0  0  0  0
 23 60  1  0  0  0  0
 10 43  1  0  0  0  0
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  9 41  1  0  0  0  0
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  8 40  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -4.1343    3.5766    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    2.9389    3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    3.0523    4.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.7237    4.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.2610    4.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7073    0.3477    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.6768    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.9438    5.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2033    3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.0738    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.3148    1.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5762    0.8409    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.2111    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.0373    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.1153    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -2.0928   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -3.2990   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3339   -4.6868   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -3.2284   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -4.1287   -3.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7893   -3.8782   -4.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1914   -3.9337   -4.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.0496   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3673   -3.9065    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -0.8989   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.7398    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.8761    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -2.7574    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.8352    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.3695    3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.7422    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    2.6727    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 17 18  1  1
 22 23  1  0
 16 15  1  0
 24 25  1  1
 30 11  1  0
 24 26  1  0
 13 14  2  0
 11 12  1  6
 14 15  1  0
 19 20  1  0
 17 27  1  0
 20 22  1  0
 32  5  1  0
 10  9  1  0
  9  5  1  0
 16 30  1  0
 17 16  1  0
 27 28  1  0
 32 33  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 33  1  0
 28 29  1  0
  2  1  2  3
 29 30  1  0
 30 31  1  1
 13 11  1  0
  5  6  1  1
 13 32  1  0
 32 75  1  1
 22 24  1  0
 20 21  1  0
 24 27  1  0
  6  7  2  0
 17 19  1  0
  6  8  1  0
 23 60  1  0
 10 43  1  0
 10 44  1  0
  9 41  1  0
  9 42  1  0
 16 51  1  6
 14 48  1  0
 15 49  1  0
 15 50  1  0
 27 67  1  6
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 19 55  1  0
 19 56  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 20 57  1  1
 22 59  1  6
  4 38  1  0
  4 39  1  0
  3 36  1  0
  3 37  1  0
 33 76  1  0
 33 77  1  0
  1 34  1  0
  1 35  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 21 58  1  0
  8 40  1  0
M  END


  Mrv1652306192120073D          

 77 81  0  0  0  0            999 V2000
   -4.1343    3.5766    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    2.9389    3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    3.0523    4.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8549    2.7237    4.6934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5916    1.2610    4.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7073    0.3477    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.6768    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.9438    5.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2033    3.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1934   -0.0738    2.9336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2993   -0.3148    1.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5762    0.8409    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.2111    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.0373    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.1153    0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4678   -2.0928   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -3.2990   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3339   -4.6868   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -3.2284   -2.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8597   -4.1287   -3.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7893   -3.8782   -4.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -3.8578   -3.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7945   -4.7550   -5.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -3.9689   -2.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9533   -5.4373   -2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -3.4288   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -3.0652   -1.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3152   -2.9845   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0367   -1.7866    0.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6280   -1.7760    1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6315   -2.8659    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    0.8399    3.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2753    2.0668    2.4192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5966    3.4949    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    4.1988    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    4.0674    5.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    2.3636    5.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    3.4424    4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    2.9074    5.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.3802    6.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.2751    4.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    2.0696    3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.0319    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.9003    3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    1.8115    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.7019   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.9594    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -0.9449    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -3.0659    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.9979   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.2170   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -5.4605   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -4.6961    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -5.0542    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -2.1952   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.4875   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -5.1890   -3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -4.0684   -4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -2.8497   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -4.6866   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -5.5112   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.9943   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -5.9740   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.3560   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -3.5875   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -3.9337   -4.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.0496   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.8384   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -3.9065    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -0.8989   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.7398    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.8761    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -2.7574    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.8352    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.3695    3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.7422    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    2.6727    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 17 18  1  1  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
 24 25  1  1  0  0  0
 30 11  1  0  0  0  0
 24 26  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 17 27  1  0  0  0  0
 20 22  1  0  0  0  0
 32  5  1  0  0  0  0
 10  9  1  0  0  0  0
  9  5  1  0  0  0  0
 16 30  1  0  0  0  0
 17 16  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 33  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  2  3  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 13 11  1  0  0  0  0
  5  6  1  1  0  0  0
 13 32  1  0  0  0  0
 32 75  1  1  0  0  0
 22 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 27  1  0  0  0  0
  6  7  2  0  0  0  0
 17 19  1  0  0  0  0
  6  8  1  0  0  0  0
 23 60  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 16 51  1  6  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 20 57  1  1  0  0  0
 22 59  1  6  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 21 58  1  0  0  0  0
  8 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[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])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O4/c1-17-9-12-29(24(32)33)14-13-27(5)18(19(29)15-17)7-8-22-26(4)16-20(30)23(31)25(2,3)21(26)10-11-28(22,27)6/h7,19-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t19-,20+,21-,22+,23-,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
LMFFCHITURGFGP-GMTJMOODSA-N

> <FORMULA>
C29H44O4

> <MOLECULAR_WEIGHT>
456.667

> <EXACT_MASS>
456.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.45180374704296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.8722368953333355

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693500476

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.691008809306262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164618201263

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
130.2884

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -4.1343    3.5766    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    2.9389    3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    3.0523    4.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.7237    4.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.2610    4.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7073    0.3477    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.6768    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.9438    5.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2033    3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.0738    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.3148    1.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5762    0.8409    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.2111    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.0373    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.1153    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -2.0928   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -3.2990   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3339   -4.6868   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -3.2284   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -4.1287   -3.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7893   -3.8782   -4.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -3.8578   -3.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7945   -4.7550   -5.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -3.9689   -2.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9533   -5.4373   -2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -3.4288   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -3.0652   -1.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3152   -2.9845   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.7866    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -1.7760    1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6315   -2.8659    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    0.8399    3.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2753    2.0668    2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    3.4949    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    4.1988    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3869    3.4424    4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    2.9074    5.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.3802    6.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0937    2.0696    3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.0319    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.9003    3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    1.8115    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.7019   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.9594    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -0.9449    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -3.0659    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.9979   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.2170   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -5.4605   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -4.6961    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -5.0542    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -2.1952   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.4875   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -5.1890   -3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -4.0684   -4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -2.8497   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -4.6866   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -5.5112   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.9943   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -5.9740   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.3560   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -3.5875   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -3.9337   -4.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.0496   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.8384   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -3.9065    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -0.8989   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.7398    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.8761    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -2.7574    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.8352    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.3695    3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.7422    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    2.6727    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 17 18  1  1
 22 23  1  0
 16 15  1  0
 24 25  1  1
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 24 26  1  0
 13 14  2  0
 11 12  1  6
 14 15  1  0
 19 20  1  0
 17 27  1  0
 20 22  1  0
 32  5  1  0
 10  9  1  0
  9  5  1  0
 16 30  1  0
 17 16  1  0
 27 28  1  0
 32 33  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 33  1  0
 28 29  1  0
  2  1  2  3
 29 30  1  0
 30 31  1  1
 13 11  1  0
  5  6  1  1
 13 32  1  0
 32 75  1  1
 22 24  1  0
 20 21  1  0
 24 27  1  0
  6  7  2  0
 17 19  1  0
  6  8  1  0
 23 60  1  0
 10 43  1  0
 10 44  1  0
  9 41  1  0
  9 42  1  0
 16 51  1  6
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 19 55  1  0
 19 56  1  0
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 26 64  1  0
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 26 66  1  0
 12 45  1  0
 12 46  1  0
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 20 57  1  1
 22 59  1  6
  4 38  1  0
  4 39  1  0
  3 36  1  0
  3 37  1  0
 33 76  1  0
 33 77  1  0
  1 34  1  0
  1 35  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 21 58  1  0
  8 40  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      -4.134   3.577   3.135  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.990   2.939   3.427  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.344   3.052   4.784  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.855   2.724   4.693  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.592   1.261   4.201  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.707   0.348   5.432  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.548   0.677   6.598  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.960  -0.944   5.153  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.867   1.203   3.704  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.193  -0.074   2.934  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.299  -0.315   1.684  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.576   0.841   0.677  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.180  -0.211   2.087  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.113  -1.037   1.571  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.876  -2.115   0.559  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.468  -2.093  -0.071  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.174  -3.299  -1.075  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.334  -4.687  -0.405  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.201  -3.228  -2.246  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.860  -4.129  -3.434  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.789  -3.878  -4.501  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.550  -3.858  -3.972  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.795  -4.755  -5.063  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.667  -3.969  -2.897  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.953  -5.437  -2.526  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.974  -3.429  -3.542  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.264  -3.065  -1.673  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.315  -2.985  -0.549  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.037  -1.787   0.362  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.628  -1.776   1.020  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.632  -2.866   2.133  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.635   0.840   3.112  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.275   2.067   2.419  0.00  0.00           C+0
HETATM   34  H   UNK     0      -4.597   3.495   2.155  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.639   4.199   3.868  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.466   4.067   5.180  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.836   2.364   5.481  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.387   3.442   4.006  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.385   2.907   5.667  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.973  -1.380   6.030  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.554   1.275   4.558  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.094   2.070   3.072  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.248  -0.032   2.634  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.116  -0.900   3.644  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.244   1.812   1.053  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.069   0.702  -0.280  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.647   0.959   0.481  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.148  -0.945   1.899  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.086  -3.066   1.056  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.629  -1.998  -0.229  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.476  -1.217  -0.734  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.648  -5.460  -1.108  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.102  -4.696   0.370  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.589  -5.054   0.047  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.283  -2.195  -2.611  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.207  -3.487  -1.893  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.973  -5.189  -3.190  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.680  -4.068  -4.156  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.566  -2.850  -4.409  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.004  -4.687  -5.624  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.653  -5.511  -1.687  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.053  -5.994  -2.266  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.410  -5.974  -3.366  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.899  -2.356  -3.752  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.845  -3.587  -2.898  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.191  -3.934  -4.490  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.229  -2.050  -2.104  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.316  -2.838  -0.965  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.367  -3.906   0.036  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.175  -0.899  -0.262  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.818  -1.740   1.130  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.715  -3.876   1.741  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.495  -2.757   2.798  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.268  -2.835   2.754  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.470   0.370   3.660  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.978   1.742   1.641  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.510   2.673   1.922  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    3   33    1                                                  
CONECT    3    4    2   36   37                                             
CONECT    4    5    3   38   39                                             
CONECT    5   32    9    4    6                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   40                                                       
CONECT    9   10    5   41   42                                             
CONECT   10   11    9   43   44                                             
CONECT   11   10   30   12   13                                             
CONECT   12   11   45   46   47                                             
CONECT   13   14   11   32                                                  
CONECT   14   13   15   48                                                  
CONECT   15   16   14   49   50                                             
CONECT   16   15   30   17   51                                             
CONECT   17   18   27   16   19                                             
CONECT   18   17   52   53   54                                             
CONECT   19   20   17   55   56                                             
CONECT   20   19   22   21   57                                             
CONECT   21   20   58                                                       
CONECT   22   23   20   24   59                                             
CONECT   23   22   60                                                       
CONECT   24   25   26   22   27                                             
CONECT   25   24   61   62   63                                             
CONECT   26   24   64   65   66                                             
CONECT   27   17   28   24   67                                             
CONECT   28   27   29   68   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   11   16   29   31                                             
CONECT   31   30   72   73   74                                             
CONECT   32    5   33   13   75                                             
CONECT   33   32    2   76   77                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -4.1343    3.5766    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    2.9389    3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    3.0523    4.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.7237    4.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.2610    4.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7073    0.3477    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.6768    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.9438    5.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2033    3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.0738    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.3148    1.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5762    0.8409    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.2111    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.0373    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.1153    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -2.0928   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -3.2990   -1.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3339   -4.6868   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -3.2284   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -4.1287   -3.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7893   -3.8782   -4.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -3.8578   -3.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7945   -4.7550   -5.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -3.9689   -2.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9533   -5.4373   -2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -3.4288   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -3.0652   -1.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3152   -2.9845   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.7866    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2831   -2.1952   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.4875   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -5.1890   -3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -4.0684   -4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -2.8497   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6529   -5.5112   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.9943   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -5.9740   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.3560   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -3.5875   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2294   -2.0496   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.8384   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -3.9065    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -0.8989   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.7398    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.8761    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -2.7574    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.8352    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.3695    3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.7422    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    2.6727    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 17 18  1  1
 22 23  1  0
 16 15  1  0
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 24 26  1  0
 13 14  2  0
 11 12  1  6
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  9  5  1  0
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 17 16  1  0
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  5  4  1  0
  4  3  1  0
  3  2  1  0
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  2  1  2  3
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  4 38  1  0
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  3 36  1  0
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 33 76  1  0
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  1 34  1  0
  1 35  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 21 58  1  0
  8 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
2a,3b-Dihydroxy-30-noroleana-12,20(29)-diene-28-Oate	Generator
2a,3b-Dihydroxy-30-noroleana-12,20(29)-diene-28-Oic acid	Generator
2alpha,3beta-Dihydroxy-30-noroleana-12,20(29)-diene-28-Oate	Generator
2Α,3β-dihydroxy-30-noroleana-12,20(29)-diene-28-Oate	Generator
2Α,3β-dihydroxy-30-noroleana-12,20(29)-diene-28-Oic acid	Generator

Chemical Formula

C₂₉H₄₄O₄

Average Mass

456.6670 Da

Monoisotopic Mass

456.32396 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[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])C2([H])[H]

InChI Identifier

InChI=1S/C29H44O4/c1-17-9-12-29(24(32)33)14-13-27(5)18(19(29)15-17)7-8-22-26(4)16-20(30)23(31)25(2,3)21(26)10-11-28(22,27)6/h7,19-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t19-,20+,21-,22+,23-,26-,27+,28+,29-/m0/s1

InChI Key

LMFFCHITURGFGP-GMTJMOODSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Akebia trifoliata	JEOL database	Mimaki, Y., et al, Chem. Pharm. Bull. 51, 960 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	5.33	ALOGPS
logP	4.87	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-3.2	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	1	ChemAxon
Refractivity	130.29 m³·mol⁻¹	ChemAxon
Polarizability	53.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

9223919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11048752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mimaki, Y., et al. (2003). Mimaki, Y., et al, Chem. Pharm. Bull. 51, 960 (2003). Chem. Pharm. Bull..

Showing NP-Card for 2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid (NP0026197)

MOL for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

3D MOL for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

3D SDF for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

3D-SDF for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

PDB for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

3D PDB for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

SMILES for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

INCHI for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

Structure for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)

3D Structure for NP0026197 (2alpha,3beta-dihydroxy-30-noroleana-12,20(29)-dien-28-oic acid)