NP-MRD: Showing NP-Card for schisandilactone G (NP0039671)

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Record Information

Version

2.0

Created at

2021-06-20 22:02:08 UTC

Updated at

2021-06-30 00:13:08 UTC

NP-MRD ID

NP0039671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schisandilactone G

Provided By

JEOL Database JEOL Logo

Description

Schisandilactone G belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. schisandilactone G is found in Schisandra propinqua. schisandilactone G was first documented in 2010 (Lei, C., et al.). Based on a literature review very few articles have been published on Schisandilactone G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100023D          

 77 84  0  0  0  0            999 V2000
   -0.9693    2.5358   -4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.0191   -4.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2540    0.4864   -5.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.9678   -6.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.6643   -4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -1.0182   -3.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2885   -1.8197   -2.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9922   -0.9506   -1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2732    0.3855   -1.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9535    1.0527   -2.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3228   -3.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0916    0.1295   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.6481    0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8779   -0.5020    1.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1302   -1.1442    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0738   -1.8824   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2826   -2.8306   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2816   -2.7124   -1.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1489    0.9046    1.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3839   -0.0581    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    1.4660   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    1.1604    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    4.4279    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    3.8961    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.7121    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    5.4314    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    6.0310    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    4.9869    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.8592   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1546    2.4697   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0  0  0  0
 32 34  1  1  0  0  0
 24 25  1  0  0  0  0
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 36 25  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7  6  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  1  0  0  0
  3  4  2  0  0  0  0
 30 63  1  1  0  0  0
  2  1  1  0  0  0  0
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  6 46  1  6  0  0  0
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 13 24  1  0  0  0  0
 21 23  1  1  0  0  0
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M  END

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
   -0.9693    2.5358   -4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.0191   -4.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2540    0.4864   -5.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.9678   -6.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.6643   -4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -1.0182   -3.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2885   -1.8197   -2.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9922   -0.9506   -1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2732    0.3855   -1.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2564    0.6481    0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8779   -0.5020    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.1442    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9824    3.8592   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    3.3881    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4314    3.9506    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    3.2189   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.9905    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.8782    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.4697   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 32 34  1  1
 24 25  1  0
 32 33  1  0
 36 25  1  0
 21 22  1  0
 17  8  1  0
 19 20  2  0
  8 48  1  6
 14 15  1  0
 13 12  1  0
  9 12  1  0
 21 19  1  0
 17 18  1  6
 27 29  1  0
 39 75  1  1
 29 30  1  0
 40 41  1  0
 21  7  1  0
 37 36  1  0
 19 17  1  0
 34 35  1  0
  7  8  1  0
 15 17  1  0
  9 40  1  0
 13 39  1  0
 30 31  1  0
  7  6  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
  6 11  1  0
 31 32  1  0
 40 39  1  0
 27 26  1  0
 39 38  1  0
 27 28  2  0
 11  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
 13 14  1  1
  3  4  2  0
 30 63  1  1
  2  1  1  0
 25 26  1  6
 11 49  1  1
 25 30  1  0
  6 46  1  6
 36 32  1  0
  7 47  1  6
 13 24  1  0
 21 23  1  1
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 15 16  2  0
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 38 74  1  0
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 34 67  1  0
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 18 52  1  0
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 18 54  1  0
 41 77  1  0
 35 69  1  0
  2 45  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
 23 58  1  0
M  END


  Mrv1652306212100023D          

 77 84  0  0  0  0            999 V2000
   -0.9693    2.5358   -4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.0191   -4.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2540    0.4864   -5.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.9678   -6.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.6643   -4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -1.0182   -3.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2885   -1.8197   -2.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9922   -0.9506   -1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2732    0.3855   -1.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9535    1.0527   -2.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3228   -3.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0916    0.1295   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.6481    0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8779   -0.5020    1.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1302   -1.1442    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -0.9964    1.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.8824   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2826   -2.8306   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.7409   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -3.3855    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -2.7124   -1.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2109   -4.1184   -2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -2.1573   -1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.9046    1.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1044    1.8856    0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1554    1.6232   -0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.1687   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.8857   -2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    1.0119    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5381    1.7101    1.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0772    3.0197    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    3.8759    1.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7056    3.7235    3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    5.3262    1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5277    5.7046    2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    3.3808    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5858    3.7446    1.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6084    3.2232    0.3604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108    1.8525    0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1533    1.3747   -0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7001    2.4302   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    2.8847   -3.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.9502   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    2.9548   -5.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    0.6429   -5.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -1.6343   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -2.4618   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.7134   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1218   -0.1308    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3390   -3.4928    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -2.2683   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -3.4742   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -4.6225   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -4.0909   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -4.7384   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -2.7046   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.0675    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.1769    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -0.0581    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    1.4660   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    1.1604    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    4.4279    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    3.8961    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.7121    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    5.4314    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    6.0310    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    4.9869    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.8592   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    3.3881    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    4.8388    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    3.9506    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    3.2189   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.9905    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.8782    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.4697   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0  0  0  0
 32 34  1  1  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 36 25  1  0  0  0  0
 21 22  1  0  0  0  0
 17  8  1  0  0  0  0
 19 20  2  0  0  0  0
  8 48  1  6  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
  9 12  1  0  0  0  0
 21 19  1  0  0  0  0
 17 18  1  6  0  0  0
 27 29  1  0  0  0  0
 39 75  1  1  0  0  0
 29 30  1  0  0  0  0
 40 41  1  0  0  0  0
 21  7  1  0  0  0  0
 37 36  1  0  0  0  0
 19 17  1  0  0  0  0
 34 35  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  9 40  1  0  0  0  0
 13 39  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 31 32  1  0  0  0  0
 40 39  1  0  0  0  0
 27 26  1  0  0  0  0
 39 38  1  0  0  0  0
 27 28  2  0  0  0  0
 11  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  1  0  0  0
  3  4  2  0  0  0  0
 30 63  1  1  0  0  0
  2  1  1  0  0  0  0
 25 26  1  6  0  0  0
 11 49  1  1  0  0  0
 25 30  1  0  0  0  0
  6 46  1  6  0  0  0
 36 32  1  0  0  0  0
  7 47  1  6  0  0  0
 13 24  1  0  0  0  0
 21 23  1  1  0  0  0
 36 70  1  6  0  0  0
 15 16  2  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 40 76  1  1  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  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
 41 77  1  0  0  0  0
 35 69  1  0  0  0  0
  2 45  1  6  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 23 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@@]34O[C@]5(O[C@]6([H])[C@@]([H])(C(=O)O[C@]6([H])[C@]6([H])[C@@]5([H])[C@@](C(=O)[C@@]6(O[H])C([H])([H])[H])(C(=O)C3([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O12/c1-11-18-19(37-22(11)34)17-20-25(3,23(35)26(17,4)36)14(31)8-27-9-28-13(6-5-12(27)21(33)29(20,40-18)41-27)24(2,10-30)38-15(28)7-16(32)39-28/h11-13,15,17-21,30,33,36H,5-10H2,1-4H3/t11-,12-,13-,15+,17+,18+,19+,20-,21+,24-,25-,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
ZGUYNIIFXPYCNB-NOHFOAMSSA-N

> <FORMULA>
C29H36O12

> <MOLECULAR_WEIGHT>
576.595

> <EXACT_MASS>
576.220676599

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.785683495823896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,7R,9R,10S,13S,14R,15S,17R,18S,21R,22S,23R,25R,29S)-14,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,19,24,26-tetrone

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.004535263666667677

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.207712238017567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.6201367221893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.078302526091912

> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999998

> <JCHEM_REFRACTIVITY>
132.64000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,7R,9R,10S,13S,14R,15S,17R,18S,21R,22S,23R,25R,29S)-14,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,19,24,26-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
   -0.9693    2.5358   -4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.0191   -4.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2540    0.4864   -5.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.9678   -6.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.6643   -4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -1.0182   -3.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2885   -1.8197   -2.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9922   -0.9506   -1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2732    0.3855   -1.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9535    1.0527   -2.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3228   -3.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0916    0.1295   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.6481    0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1302   -1.1442    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -0.9964    1.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.8824   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2826   -2.8306   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.7409   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2109   -4.1184   -2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -2.1573   -1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.9046    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.8856    0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1554    1.6232   -0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2850    1.0119    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.7101    1.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0772    3.0197    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    3.8759    1.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7056    3.7235    3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    5.3262    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    5.7046    2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    3.3808    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5858    3.7446    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    3.2232    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    1.8525    0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1533    1.3747   -0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7001    2.4302   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9152   -1.6343   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -2.4618   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.7134   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    0.2527   -2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -0.1308    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -1.3090    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390   -3.4928    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -2.2683   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -3.4742   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -4.6225   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -4.0909   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -4.7384   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6653   -0.0675    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.1769    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -0.0581    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    1.4660   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    1.1604    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    4.4279    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    3.8961    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.7121    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    5.4314    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    6.0310    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    4.9869    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.8592   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    3.3881    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    4.8388    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    3.9506    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    3.2189   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.9905    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.8782    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.4697   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 32 34  1  1
 24 25  1  0
 32 33  1  0
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 17  8  1  0
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  8 48  1  6
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 21 19  1  0
 17 18  1  6
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 21  7  1  0
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  7  8  1  0
 15 17  1  0
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  7  6  1  0
  8  9  1  0
  9 10  1  6
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  6 11  1  0
 31 32  1  0
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 27 26  1  0
 39 38  1  0
 27 28  2  0
 11  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
 13 14  1  1
  3  4  2  0
 30 63  1  1
  2  1  1  0
 25 26  1  6
 11 49  1  1
 25 30  1  0
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 36 32  1  0
  7 47  1  6
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 21 23  1  1
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 14 50  1  0
 14 51  1  0
 40 76  1  1
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 38 74  1  0
 24 59  1  0
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 29 61  1  0
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 37 71  1  0
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 34 67  1  0
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 22 55  1  0
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 18 53  1  0
 18 54  1  0
 41 77  1  0
 35 69  1  0
  2 45  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
 23 58  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.969   2.536  -4.582  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.998   1.019  -4.644  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.254   0.486  -5.288  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.835   0.968  -6.247  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.654  -0.664  -4.657  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.649  -1.018  -3.693  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.289  -1.820  -2.562  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.992  -0.951  -1.481  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.273   0.386  -1.225  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.954   1.053  -2.442  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.067   0.323  -3.293  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.092   0.130  -0.468  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.256   0.648   0.853  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.878  -0.502   1.693  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.130  -1.144   1.114  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.201  -0.996   1.710  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.074  -1.882  -0.232  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.283  -2.831  -0.339  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.838  -2.741  -0.393  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.321  -3.385   0.515  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.282  -2.712  -1.810  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.211  -4.118  -2.397  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.021  -2.157  -1.806  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.149   0.905   1.450  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.104   1.886   0.748  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.155   1.623  -0.661  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.379   1.169  -1.038  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.668   0.886  -2.190  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.285   1.012   0.139  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.538   1.710   1.244  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.077   3.020   1.484  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.965   3.876   1.845  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.706   3.724   3.351  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.373   5.326   1.517  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.528   5.705   2.266  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.830   3.381   0.935  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.586   3.745   1.366  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.608   3.223   0.360  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.211   1.853   0.712  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.153   1.375  -0.401  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.700   2.430  -1.188  0.00  0.00           O+0
HETATM   42  H   UNK     0      -0.134   2.885  -3.967  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.898   2.950  -4.175  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.849   2.955  -5.587  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.145   0.643  -5.222  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.915  -1.634  -4.229  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.069  -2.462  -2.996  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.997  -0.713  -1.858  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.082   0.253  -2.826  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.122  -0.131   2.697  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.153  -1.309   1.845  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.339  -3.493   0.534  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.222  -2.268  -0.387  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.234  -3.474  -1.223  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.183  -4.622  -2.368  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.860  -4.091  -3.434  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.498  -4.738  -1.841  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.568  -2.705  -1.210  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.665  -0.068   1.436  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.050   1.177   2.507  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.384  -0.058   0.343  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.257   1.466  -0.067  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.616   1.160   2.188  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.945   4.428   3.701  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.623   3.896   3.925  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.380   2.712   3.611  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.635   5.431   0.459  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.569   6.031   1.749  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.176   4.987   2.127  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.982   3.859  -0.045  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.823   3.388   2.374  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.660   4.839   1.401  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.431   3.951   0.341  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.187   3.219  -0.653  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.776   1.990   1.643  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.019   0.878   0.042  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.155   2.470  -2.001  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2   11    3    1   45                                             
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    7   11    5   46                                             
CONECT    7   21    8    6   47                                             
CONECT    8   17   48    7    9                                             
CONECT    9   12   40    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10    6    2   49                                             
CONECT   12   13    9                                                       
CONECT   13   12   39   14   24                                             
CONECT   14   15   13   50   51                                             
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17    8   18   19   15                                             
CONECT   18   17   52   53   54                                             
CONECT   19   20   21   17                                                  
CONECT   20   19                                                            
CONECT   21   22   19    7   23                                             
CONECT   22   21   55   56   57                                             
CONECT   23   21   58                                                       
CONECT   24   25   13   59   60                                             
CONECT   25   24   36   26   30                                             
CONECT   26   27   25                                                       
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   61   62                                             
CONECT   30   29   31   63   25                                             
CONECT   31   30   32                                                       
CONECT   32   34   33   31   36                                             
CONECT   33   32   64   65   66                                             
CONECT   34   32   35   67   68                                             
CONECT   35   34   69                                                       
CONECT   36   25   37   32   70                                             
CONECT   37   38   36   71   72                                             
CONECT   38   37   39   73   74                                             
CONECT   39   75   13   40   38                                             
CONECT   40   41    9   39   76                                             
CONECT   41   40   77                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

RDKit          3D

77 84  0  0  0  0  0  0  0  0999 V2000
   -0.9693    2.5358   -4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.0191   -4.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2540    0.4864   -5.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.9678   -6.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.6643   -4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -1.0182   -3.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2885   -1.8197   -2.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9922   -0.9506   -1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2732    0.3855   -1.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9535    1.0527   -2.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.3228   -3.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0916    0.1295   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.6481    0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8779   -0.5020    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.1442    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -0.9964    1.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.8824   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2826   -2.8306   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.7409   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -3.3855    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -2.7124   -1.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2109   -4.1184   -2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -2.1573   -1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.9046    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.8856    0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1554    1.6232   -0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.1687   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.8857   -2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    1.0119    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.7101    1.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0772    3.0197    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    3.8759    1.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7056    3.7235    3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    5.3262    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    5.7046    2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    3.3808    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5858    3.7446    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    3.2232    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    1.8525    0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1533    1.3747   -0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7001    2.4302   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    2.8847   -3.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.9502   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    2.9548   -5.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    0.6429   -5.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -1.6343   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -2.4618   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.7134   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    0.2527   -2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -0.1308    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -1.3090    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390   -3.4928    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -2.2683   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -3.4742   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -4.6225   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -4.0909   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -4.7384   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -2.7046   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.0675    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.1769    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -0.0581    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    1.4660   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    1.1604    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    4.4279    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    3.8961    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.7121    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    5.4314    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    6.0310    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    4.9869    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.8592   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    3.3881    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    4.8388    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    3.9506    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    3.2189   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.9905    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.8782    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.4697   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 32 34  1  1
 24 25  1  0
 32 33  1  0
 36 25  1  0
 21 22  1  0
 17  8  1  0
 19 20  2  0
  8 48  1  6
 14 15  1  0
 13 12  1  0
  9 12  1  0
 21 19  1  0
 17 18  1  6
 27 29  1  0
 39 75  1  1
 29 30  1  0
 40 41  1  0
 21  7  1  0
 37 36  1  0
 19 17  1  0
 34 35  1  0
  7  8  1  0
 15 17  1  0
  9 40  1  0
 13 39  1  0
 30 31  1  0
  7  6  1  0
  8  9  1  0
  9 10  1  6
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  6 11  1  0
 31 32  1  0
 40 39  1  0
 27 26  1  0
 39 38  1  0
 27 28  2  0
 11  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
 13 14  1  1
  3  4  2  0
 30 63  1  1
  2  1  1  0
 25 26  1  6
 11 49  1  1
 25 30  1  0
  6 46  1  6
 36 32  1  0
  7 47  1  6
 13 24  1  0
 21 23  1  1
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 15 16  2  0
 14 50  1  0
 14 51  1  0
 40 76  1  1
 38 73  1  0
 38 74  1  0
 24 59  1  0
 24 60  1  0
 29 61  1  0
 29 62  1  0
 37 71  1  0
 37 72  1  0
 34 67  1  0
 34 68  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 41 77  1  0
 35 69  1  0
  2 45  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
 23 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₂

Average Mass

576.5950 Da

Monoisotopic Mass

576.22068 Da

IUPAC Name

(1R,3R,7R,9R,10S,13S,14R,15S,17R,18S,21R,22S,23R,25R,29S)-14,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,19,24,26-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@@]34O[C@]5(O[C@]6([H])[C@@]([H])(C(=O)O[C@]6([H])[C@]6([H])[C@@]5([H])[C@@](C(=O)[C@@]6(O[H])C([H])([H])[H])(C(=O)C3([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O12/c1-11-18-19(37-22(11)34)17-20-25(3,23(35)26(17,4)36)14(31)8-27-9-28-13(6-5-12(27)21(33)29(20,40-18)41-27)24(2,10-30)38-15(28)7-16(32)39-28/h11-13,15,17-21,30,33,36H,5-10H2,1-4H3/t11-,12-,13-,15+,17+,18+,19+,20-,21+,24-,25-,26+,27-,28+,29-/m0/s1

InChI Key

ZGUYNIIFXPYCNB-NOHFOAMSSA-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
Schisandra propinqua	JEOL database	Lei, C., et al, J. Nat. Prod. 73, 1337 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
Ketal
Oxepane
Acyloin
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Pyran
Cyclic alcohol
Furan
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Ether
Acetal
Dialkyl ether
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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	0.41	ALOGPS
logP	-0.0045	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.64 m³·mol⁻¹	ChemAxon
Polarizability	55.79 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

25027821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46918832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lei, C., et al. (2010). Lei, C., et al, J. Nat. Prod. 73, 1337 (2010). J. Nat. Prod..

Showing NP-Card for schisandilactone G (NP0039671)

MOL for NP0039671 (schisandilactone G)

3D MOL for NP0039671 (schisandilactone G)

3D SDF for NP0039671 (schisandilactone G)

3D-SDF for NP0039671 (schisandilactone G)

PDB for NP0039671 (schisandilactone G)

3D PDB for NP0039671 (schisandilactone G)

SMILES for NP0039671 (schisandilactone G)

INCHI for NP0039671 (schisandilactone G)

Structure for NP0039671 (schisandilactone G)

3D Structure for NP0039671 (schisandilactone G)