NP-MRD: Showing NP-Card for Stemphone B (NP0006208)

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Record Information

Version

2.0

Created at

2020-12-09 03:14:33 UTC

Updated at

2021-07-15 16:54:08 UTC

NP-MRD ID

NP0006208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stemphone B

Provided By

NPAtlas

Description

Stemphone B belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Stemphone B is found in Aspergillus. Based on a literature review very few articles have been published on Stemphone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

 81 84  0  0  0  0            999 V2000
   -9.3272    0.1240    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -0.2654    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    0.3157    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    1.3423   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.0823    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2030   -0.7426   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -2.1050   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -2.8324   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -2.6887    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.1278    0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3410    1.5553    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.8030    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.8556    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.5373    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.5856    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1639    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    0.1196   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1287    0.3280   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8867   -0.4959   -2.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7818   -1.5305   -1.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6207   -1.0847   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9718   -0.8233   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -0.8324    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1649   -0.4368   -0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2504    0.9303   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -1.4182   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -0.4278    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.0129    1.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7863    0.0759    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4440   -1.2314    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    0.2056    0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8630    1.4055   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9100   -0.1824    1.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2813    0.3124    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    0.4385   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.3844   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6518    0.1832   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3956    1.1539    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0916    0.8574   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.9392   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4689   -0.8152    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.2028   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4169    1.7789    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7778    1.8865   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -1.0494   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1261   -2.4033   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -1.9335   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -1.9400    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -1.9165    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    1.7527    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    1.0232   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    1.0711   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -1.2708   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -1.2281   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -2.4662   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    0.4573    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    1.0032    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5417    0.8499    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0357   -1.2999    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.4584    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 12  1  0  0  0  0
 36 16  1  0  0  0  0
 35 19  1  0  0  0  0
 33 23  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  8 48  1  0  0  0  0
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  8 50  1  0  0  0  0
 10 51  1  6  0  0  0
 11 52  1  0  0  0  0
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 13 55  1  0  0  0  0
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M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -9.3272    0.1240    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -0.2654    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4540   -2.8324   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3152    0.8030    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9979    0.4573    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    1.0032    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481   -0.5127    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.8499    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -1.6037    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    2.2351   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.8602    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    1.0976   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    1.5775    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -1.2999    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.4584    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 17 38  1  0
 38 39  2  0
 38 12  1  0
 36 16  1  0
 35 19  1  0
 33 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  6
 11 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 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
 25 64  1  1
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  1
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  1
 36 80  1  1
 37 81  1  0
M  END


  Mrv1652307012119033D          

 81 84  0  0  0  0            999 V2000
   -9.3272    0.1240    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -0.2654    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    0.3157    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    1.3423   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.0823    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2030   -0.7426   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -2.1050   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -2.8324   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -2.6887    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.1278    0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3410    1.5553    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.8030    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.8556    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.5373    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.5856    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1639    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    0.1196   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.2293   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.3280   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9251    1.6868   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.4959   -2.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7818   -1.5305   -1.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6207   -1.0847   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9718   -0.8233   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -0.8324    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1649   -0.4368   -0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2504    0.9303   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -1.4182   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -0.4278    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.0129    1.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7863    0.0759    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4440   -1.2314    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    0.2056    0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8630    1.4055   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    0.4708    0.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9100   -0.1824    1.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2813    0.3124    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    0.4385   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.3844   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6518    0.1832   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3956    1.1539    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9091   -0.6087    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453   -1.0297    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    0.8574   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.9392   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1443    2.0771   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -0.8152    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.2028   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -3.7482   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -3.1572   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    1.9666    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    0.6857    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    2.4427    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169    1.7789    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    1.1260    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    2.4913   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.6080   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    1.8865   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -1.0494   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.1478   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.4033   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -1.9335   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -1.9400    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -1.9165    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    1.7527    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    1.0232   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    1.0711   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -1.2708   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -1.2281   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -2.4662   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    0.4573    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    1.0032    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481   -0.5127    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.8499    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -1.6037    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    2.2351   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.8602    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    1.0976   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    1.5775    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -1.2999    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.4584    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 12  1  0  0  0  0
 36 16  1  0  0  0  0
 35 19  1  0  0  0  0
 33 23  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 10 51  1  6  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 13 55  1  0  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
 25 64  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 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
 31 74  1  1  0  0  0
 32 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  1  0  0  0
 36 80  1  1  0  0  0
 37 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@]13[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C(=C([H])C2=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h9,12,15,19-21,24-25,27,33,35-36H,10-11,13H2,1-8H3/b14-9+/t15-,19-,20+,21+,24-,25+,27+,29+,30-/m0/s1

> <INCHI_KEY>
MBCHZCLBZPUYCK-NTEUORMPSA-N

> <FORMULA>
C30H42O9

> <MOLECULAR_WEIGHT>
546.657

> <EXACT_MASS>
546.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.552770737513015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4E)-2-[(2R,4S,4aS,4bR,5R,10aR,12aR)-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.7252861743333332

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.260871418123074

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.68764637647805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006724095366443

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
145.19150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E)-2-[(2R,4S,4aS,4bR,5R,10aR,12aR)-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -9.3272    0.1240    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -0.2654    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    0.3157    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    1.3423   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.0823    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2030   -0.7426   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -2.1050   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -2.8324   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -2.6887    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.1278    0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3410    1.5553    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.8030    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.8556    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.5373    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.5856    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1639    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    0.1196   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.2293   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.3280   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9251    1.6868   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.4959   -2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.5305   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.0847   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9718   -0.8233   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -0.8324    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1649   -0.4368   -0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2504    0.9303   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -1.4182   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -0.4278    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.0129    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.0759    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4440   -1.2314    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    0.2056    0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8630    1.4055   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    0.4708    0.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9100   -0.1824    1.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2813    0.3124    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    0.4385   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.3844   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6518    0.1832   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3956    1.1539    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9091   -0.6087    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453   -1.0297    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    0.8574   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.9392   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1443    2.0771   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -0.8152    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.2028   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -3.7482   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -3.1572   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    1.9666    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    0.6857    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    2.4427    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169    1.7789    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    1.1260    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    2.4913   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.6080   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    1.8865   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -1.0494   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.1478   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.4033   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -1.9335   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -1.9400    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -1.9165    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    1.7527    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    1.0232   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    1.0711   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -1.2708   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -1.2281   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -2.4662   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    0.4573    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    1.0032    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481   -0.5127    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.8499    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -1.6037    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    2.2351   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.8602    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    1.0976   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    1.5775    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -1.2999    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.4584    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 17 38  1  0
 38 39  2  0
 38 12  1  0
 36 16  1  0
 35 19  1  0
 33 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  6
 11 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 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
 25 64  1  1
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  1
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  1
 36 80  1  1
 37 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.327   0.124   0.956  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.889  -0.265   1.046  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.995   0.316   0.257  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.481   1.342  -0.690  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.561  -0.082   0.356  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.203  -0.743  -0.812  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.840  -2.105  -0.817  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.454  -2.832  -2.049  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.859  -2.689   0.293  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.749   1.128   0.725  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.341   1.555   2.095  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.315   0.803   0.895  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.795   0.856   2.109  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.384   0.537   2.270  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.885   0.586   3.433  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.528   0.164   1.123  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.054   0.120  -0.083  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.201  -0.229  -1.111  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.129   0.328  -1.183  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.925   1.687  -1.865  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.887  -0.496  -2.163  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.782  -1.531  -1.573  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.621  -1.085  -0.457  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.972  -0.823  -0.792  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.764  -0.832   0.335  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.165  -0.437  -0.064  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.250   0.930  -0.689  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.766  -1.418  -1.048  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.024  -0.428   1.055  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.305   0.013   1.458  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.786   0.076   1.593  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.444  -1.231   2.029  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.182   0.206   0.226  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.863   1.406  -0.453  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.724   0.471   0.184  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.910  -0.182   1.280  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.281   0.312   2.537  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.468   0.439  -0.229  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.939   0.384  -1.416  0.00  0.00           O+0
HETATM   40  H   UNK     0      -9.652   0.183  -0.113  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.396   1.154   1.363  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.909  -0.609   1.521  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.545  -1.030   1.754  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.092   0.857  -1.486  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.680   1.939  -1.148  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.144   2.077  -0.160  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.469  -0.815   1.200  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.820  -2.203  -2.716  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.921  -3.748  -1.751  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.368  -3.157  -2.620  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.844   1.967   0.038  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.351   0.686   2.775  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.841   2.443   2.481  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.417   1.779   1.865  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.371   1.126   2.997  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.768   2.491  -1.138  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.042   1.608  -2.532  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.778   1.887  -2.561  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.177  -1.049  -2.851  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.468   0.148  -2.892  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.126  -2.403  -1.281  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.419  -1.934  -2.398  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.693  -1.940   0.272  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.842  -1.917   0.646  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.035   1.753   0.034  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.705   1.023  -1.637  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.336   1.071  -0.953  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.392  -1.271  -2.082  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.870  -1.228  -1.087  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.662  -2.466  -0.706  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.998   0.457   1.500  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.793   1.003   1.559  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.648  -0.513   2.406  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.542   0.850   2.306  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.152  -1.604   2.607  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.114   2.235  -0.614  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.642   1.860   0.153  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.319   1.098  -1.414  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.625   1.577   0.434  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.036  -1.300   1.244  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.130  -0.458   3.174  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   44   45   46                                             
CONECT    5    3    6   10   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   48   49   50                                             
CONECT    9    7                                                            
CONECT   10    5   11   12   51                                             
CONECT   11   10   52   53   54                                             
CONECT   12   10   13   38                                                  
CONECT   13   12   14   55                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   36                                                  
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   35                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   33   63                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   30   64                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   65   66   67                                             
CONECT   28   26   68   69   70                                             
CONECT   29   26   71                                                       
CONECT   30   25   31   72   73                                             
CONECT   31   30   32   33   74                                             
CONECT   32   31   75                                                       
CONECT   33   31   34   35   23                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   36   19   79                                             
CONECT   36   35   37   16   80                                             
CONECT   37   36   81                                                       
CONECT   38   17   39   12                                                  
CONECT   39   38                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
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   25                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -9.3272    0.1240    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -0.2654    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    0.3157    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    1.3423   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.0823    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2030   -0.7426   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -2.1050   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -2.8324   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -2.6887    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.1278    0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3410    1.5553    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.8030    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.8556    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.5373    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.5856    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1639    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    0.1196   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.2293   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.3280   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9251    1.6868   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.4959   -2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.5305   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.0847   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9718   -0.8233   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -0.8324    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1649   -0.4368   -0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2504    0.9303   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -1.4182   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -0.4278    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.0129    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.0759    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4440   -1.2314    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    0.2056    0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8630    1.4055   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    0.4708    0.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9100   -0.1824    1.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2813    0.3124    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    0.4385   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.3844   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6518    0.1832   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3956    1.1539    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9091   -0.6087    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453   -1.0297    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    0.8574   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.9392   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1443    2.0771   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -0.8152    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.2028   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -3.7482   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -3.1572   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    1.9666    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    0.6857    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    2.4427    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169    1.7789    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    1.1260    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    2.4913   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.6080   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    1.8865   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -1.0494   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.1478   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.4033   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -1.9335   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -1.9400    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -1.9165    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    1.7527    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    1.0232   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    1.0711   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -1.2708   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -1.2281   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -2.4662   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    0.4573    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    1.0032    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481   -0.5127    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.8499    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -1.6037    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    2.2351   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.8602    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    1.0976   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    1.5775    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -1.2999    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.4584    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
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 12 13  2  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
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  5 47  1  1
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 37 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[4,5-Dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₂O₉

Average Mass

546.6570 Da

Monoisotopic Mass

546.28288 Da

IUPAC Name

(2S,3S,4E)-2-[(2R,4S,4aS,4bR,5R,10aR,12aR)-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

Traditional Name

(2S,3S,4E)-2-[(2R,4S,4aS,4bR,5R,10aR,12aR)-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(OC(C)=O)C(C)C1=CC(=O)C2=C(OC3(C)CCC4OC(CC(O)C4(C)C3C2O)C(C)(C)O)C1=O

InChI Identifier

InChI=1S/C30H42O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h9,12,15,19-21,24-25,27,33,35-36H,10-11,13H2,1-8H3/b14-9+

InChI Key

MBCHZCLBZPUYCK-NTEUORMPSA-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
Aspergillus	NPAtlas	16466023

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Tertiary alcohol
Vinylogous ester
Carboxylic acid ester
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
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	2.67	ALOGPS
logP	1.73	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.19 m³·mol⁻¹	ChemAxon
Polarizability	59.55 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

NPA000682

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9694385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11519597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stemphone B (NP0006208)

MOL for NP0006208 (Stemphone B)

3D MOL for NP0006208 (Stemphone B)

3D SDF for NP0006208 (Stemphone B)

3D-SDF for NP0006208 (Stemphone B)

PDB for NP0006208 (Stemphone B)

3D PDB for NP0006208 (Stemphone B)

SMILES for NP0006208 (Stemphone B)

INCHI for NP0006208 (Stemphone B)

Structure for NP0006208 (Stemphone B)

3D Structure for NP0006208 (Stemphone B)