NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0164327)

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Record Information

Version

2.0

Created at

2022-09-02 23:11:23 UTC

Updated at

2022-09-02 23:11:24 UTC

NP-MRD ID

NP0164327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Centipeda minima. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201112D          

 45 50  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 22  1  1  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    3.0397   -2.2611   -4.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.3239   -3.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0129   -1.5321   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -2.2095   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.3493   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1770   -0.3994    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.3964    1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.5038    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    1.4085    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2931    3.5176    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3553    0.4313   -0.1200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6363    0.9802    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5201    1.7010   -0.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5595    0.7457   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8520    1.7561    0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1875    0.1378    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5415   -1.4262   -2.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5948   -0.8454   -3.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5297    1.8403    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    1.0038    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    0.8110   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1249    0.3169   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    0.1253   -4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.7331   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.5303   -4.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -3.1813   -3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 40  1  0
 40 41  1  1
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 33 31  1  0
 31 32  1  0
 31 30  1  0
 30 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  1
 22 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  1
  5  6  1  1
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 43  2  1  0
 16  9  1  0
 42  5  1  0
 40 20  1  0
 26 37  1  0
 26 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  6
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  6
 41 94  1  0
 41 95  1  0
 41 96  1  0
 39 92  1  0
 39 93  1  0
 38 90  1  0
 38 91  1  0
 37 89  1  6
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 31 81  1  6
 32 82  1  0
 30 79  1  0
 30 80  1  0
 28 77  1  1
 29 78  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 42 97  1  6
 44 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
  9 54  1  1
 11 55  1  0
 11 56  1  0
 12 57  1  6
 13 58  1  0
 14 59  1  1
 15 60  1  0
 16 61  1  6
 17 62  1  0
M  END


  Mrv1652309032201112D          

 45 50  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 22  1  1  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0164327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)C[C@H](O)[C@]43C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O10/c1-18-9-12-35(29(42)45-28-26(41)25(40)20(37)16-44-28)14-13-31(3)19(27(35)34(18,6)43)7-8-22-32(31,4)11-10-21-30(2,17-36)23(38)15-24(39)33(21,22)5/h7,18,20-28,36-41,43H,8-17H2,1-6H3/t18-,20-,21+,22+,23+,24+,25+,26-,27-,28+,30+,31-,32-,33+,34-,35+/m1/s1

> <INCHI_KEY>
QCSVCLHHOHCALH-MOKREIDFSA-N

> <FORMULA>
C35H56O10

> <MOLECULAR_WEIGHT>
636.823

> <EXACT_MASS>
636.387348003

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.39596867520642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.1224425336666652

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.310495934380256

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22357081666361

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785558641897916

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
165.0184

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.034  -5.803   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.410  -6.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.157  -5.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18   42                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   40                                             
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27   28   37                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   37                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   33   26   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   25   20   41                                             
CONECT   41   40                                                            
CONECT   42   22    5   43                                                  
CONECT   43   42    2   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-yl (1R,2R,4as,6as,6BR,8ar,9R,10S,12S,12ar,12BS,14BS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₅H₅₆O₁₀

Average Mass

636.8230 Da

Monoisotopic Mass

636.38735 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)C[C@H](O)[C@]43C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H56O10/c1-18-9-12-35(29(42)45-28-26(41)25(40)20(37)16-44-28)14-13-31(3)19(27(35)34(18,6)43)7-8-22-32(31,4)11-10-21-30(2,17-36)23(38)15-24(39)33(21,22)5/h7,18,20-28,36-41,43H,8-17H2,1-6H3/t18-,20-,21+,22+,23+,24+,25+,26-,27-,28+,30+,31-,32-,33+,34-,35+/m1/s1

InChI Key

QCSVCLHHOHCALH-MOKREIDFSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Centipeda minima	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Steroid
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.19	ALOGPS
logP	1.12	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.02 m³·mol⁻¹	ChemAxon
Polarizability	70.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163070453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0164327)

MOL for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0164327 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)