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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:06 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031878

Secondary Accession Numbers

HMDB31878

Metabolite Identification

Common Name

Physalin E acetate

Description

Physalin E acetate belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). Based on a literature review a small amount of articles have been published on Physalin E acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306112D          

 42 49  0  0  0  0            999 V2000
    2.7035    3.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    2.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    1.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 10  1  0  0  0  0
 27 25  1  0  0  0  0
 28  9  1  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 13  2  0  0  0  0
 32 17  2  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 12  1  0  0  0  0
 38 29  1  0  0  0  0
 39 13  1  0  0  0  0
 39 16  1  0  0  0  0
 40 18  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  1  0  0  0  0
 42 30  1  0  0  0  0
M  END

HMDB0031878
     RDKit          3D
Physalin E acetate
 76 83  0  0  0  0  0  0  0  0999 V2000
    1.4320   -5.2196   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -3.9570    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.9499    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.7459   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.5707    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -1.0632    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0254   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.4125   -1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    0.5302   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    1.4452   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    2.0943   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.9430   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    2.3429   -1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    1.2972    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    2.2568    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.8895    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.7652    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    2.8641    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    2.2925    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.0983    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    3.0223    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    4.0638   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    2.2106    1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.8066    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3557    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.2244    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    0.4645   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -0.2568   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -0.5248   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.4923   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -2.2978   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.9932   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6019    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -0.0679    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.9086    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    0.7581   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.0905   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.3789   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.4562    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -2.0271   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.0660   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -1.1097    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -5.8067    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -5.1054   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.8221    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.8105    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.9273    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -0.7930    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.2039   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.0099    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.3367   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    1.6045   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.7466   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    1.7573    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    2.8430    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    2.9942    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.5293    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.5310    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    1.3030    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.4986    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    3.6562    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    2.7823    3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   -0.5209    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.1232    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    1.0769    3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    0.7646    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.0086   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    1.5456   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9022   -0.3315   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.1863   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4973   -0.3523   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 12 14  1  0
 14 15  1  0
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 19 21  1  0
 21 22  2  0
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 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
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 31 32  1  0
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 35 36  1  0
 36 37  1  0
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 39  5  1  0
 14  7  1  0
 39 16  1  0
 35 19  1  0
 35 24  1  0
 42 26  1  0
 36 28  1  0
 37 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
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 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 36 75  1  0
 39 76  1  0
M  END


  Mrv0541 05061306112D          

 42 49  0  0  0  0            999 V2000
    2.7035    3.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    2.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    1.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 10  1  0  0  0  0
 27 25  1  0  0  0  0
 28  9  1  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 13  2  0  0  0  0
 32 17  2  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 12  1  0  0  0  0
 38 29  1  0  0  0  0
 39 13  1  0  0  0  0
 39 16  1  0  0  0  0
 40 18  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  1  0  0  0  0
 42 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031878

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O12/c1-13(31)39-16-10-27(36)8-5-6-17(32)25(27,3)14-7-9-28(37)23(35)41-26(4)18-11-24(2)15(22(34)40-18)12-38-29(19(14)16)21(33)20(24)30(26,28)42-29/h5-6,14-16,18-20,36-37H,7-12H2,1-4H3

> <INCHI_KEY>
RDXUOLZCAJWFGV-UHFFFAOYSA-N

> <FORMULA>
C30H34O12

> <MOLECULAR_WEIGHT>
586.5838

> <EXACT_MASS>
586.205026552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
56.495403165913785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.0738922373333328

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.527889770177572

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.646447308882937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.229484211307856

> <JCHEM_POLAR_SURFACE_AREA>
171.95999999999995

> <JCHEM_REFRACTIVITY>
136.79629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031878
     RDKit          3D
Physalin E acetate
 76 83  0  0  0  0  0  0  0  0999 V2000
    1.4320   -5.2196   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -3.9570    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.9499    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.7459   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.5707    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -1.0632    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0254   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.4125   -1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    0.5302   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    1.4452   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    2.0943   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.9430   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    2.3429   -1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    1.2972    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    2.2568    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.8895    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.7652    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    2.8641    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    2.2925    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.0983    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    3.0223    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    4.0638   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    2.2106    1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.8066    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3557    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.2244    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    0.4645   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -0.2568   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -0.5248   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.4923   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -2.2978   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.9932   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6019    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -0.0679    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.9086    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    0.7581   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.0905   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.3789   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.4562    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -2.0271   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.0660   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -1.1097    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -5.8067    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -5.1054   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.8221    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.8105    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.9273    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -0.7930    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.2039   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.0099    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.3367   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    1.6045   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.7466   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    1.7573    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    2.8430    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    2.9942    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.5293    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.5310    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    1.3030    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.4986    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    3.6562    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    2.7823    3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   -0.5209    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.1232    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    1.0769    3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    0.7646    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.0086   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    1.5456   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.5786   -3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -0.3315   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.1863   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -1.4284    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -2.3973   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -3.3664   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.6892   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.3523   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 33 39  1  0
 30 40  1  0
 40 41  2  0
 40 42  1  0
 39  5  1  0
 14  7  1  0
 39 16  1  0
 35 19  1  0
 35 24  1  0
 42 26  1  0
 36 28  1  0
 37 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 36 75  1  0
 39 76  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.047   6.023   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.165   1.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.567  -1.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.042  -3.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.222   0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.623  -1.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.447  -2.023   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.292   1.302   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.237  -2.974   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.835   2.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.183  -0.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.714   2.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.976   4.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.637  -0.498   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.463   1.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.307   2.148   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.095  -1.535   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.482  -1.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.708   0.729   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.176  -0.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.982  -0.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.141   1.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.974  -4.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.969   0.211   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.166  -0.307   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.142  -2.598   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.764   1.111   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.685  -2.858   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.110   1.014   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.668  -1.676   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.504   4.986   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.497  -2.954   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.069  -1.504   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.239   2.134   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.711  -5.631   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.363   2.530   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.445  -4.197   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.330   2.480   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.377   3.376   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.610  -0.584   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.447  -4.113   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.771   0.337   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    8                                                       
CONECT    6    5   17                                                       
CONECT    7    9   14                                                       
CONECT    8    5   27                                                       
CONECT    9    7   28                                                       
CONECT   10   16   27                                                       
CONECT   11   18   24                                                       
CONECT   12   15   38                                                       
CONECT   13    1   31   39                                                  
CONECT   14    7   19   25                                                  
CONECT   15   12   22   24                                                  
CONECT   16   10   19   39                                                  
CONECT   17    6   25   32                                                  
CONECT   18   11   26   40                                                  
CONECT   19   14   16   29                                                  
CONECT   20   21   24   30                                                  
CONECT   21   20   29   33                                                  
CONECT   22   15   34   40                                                  
CONECT   23   28   35   41                                                  
CONECT   24    2   11   15   20                                             
CONECT   25    3   14   17   27                                             
CONECT   26    4   18   30   41                                             
CONECT   27    8   10   25   36                                             
CONECT   28    9   23   30   37                                             
CONECT   29   19   21   38   42                                             
CONECT   30   20   26   28   42                                             
CONECT   31   13                                                            
CONECT   32   17                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   12   29                                                       
CONECT   39   13   16                                                       
CONECT   40   18   22                                                       
CONECT   41   23   26                                                       
CONECT   42   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0031878
HETATM    1  C1  UNL     1       1.432  -5.220  -0.252  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.523  -3.957   0.487  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.220  -3.950   1.708  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.923  -2.746  -0.061  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.997  -1.571   0.670  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.433  -1.063   0.810  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.753   0.025  -0.134  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.699  -0.413  -1.486  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.170   0.530  -0.084  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.292   1.445  -1.283  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.255   2.094  -1.803  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.892   1.943  -1.211  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.876   2.343  -1.798  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.927   1.297   0.078  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.661   2.257   1.030  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.683   0.889   0.772  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.614   1.765   0.991  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.285   2.864   1.024  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.685   2.292   1.125  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.875   2.098   2.527  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.800   3.022   0.646  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.918   4.064  -0.039  1.00  0.00           O  
HETATM   23  O7  UNL     1      -3.816   2.211   1.181  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.414   0.807   1.092  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.437   0.356   2.544  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.484   0.224   0.334  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.311   0.464  -1.175  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.009  -0.257  -1.390  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.921  -0.525  -2.858  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.823  -1.492  -0.618  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.635  -2.298  -0.913  1.00  0.00           C  
HETATM   32  O8  UNL     1      -0.489  -1.993  -0.161  1.00  0.00           O  
HETATM   33  C25 UNL     1      -0.307  -0.602   0.057  1.00  0.00           C  
HETATM   34  O9  UNL     1      -1.108  -0.068   0.996  1.00  0.00           O  
HETATM   35  C26 UNL     1      -1.974   0.909   0.548  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.954   0.758  -0.918  1.00  0.00           C  
HETATM   37  C28 UNL     1      -0.785  -0.090  -1.294  1.00  0.00           C  
HETATM   38  O10 UNL     1      -0.259  -0.379  -2.318  1.00  0.00           O  
HETATM   39  C29 UNL     1       1.188  -0.456   0.180  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.183  -2.027  -0.436  1.00  0.00           C  
HETATM   41  O11 UNL     1      -4.662  -3.066  -0.879  1.00  0.00           O  
HETATM   42  O12 UNL     1      -4.927  -1.110   0.384  1.00  0.00           O  
HETATM   43  H1  UNL     1       0.576  -5.807   0.186  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.289  -5.105  -1.332  1.00  0.00           H  
HETATM   45  H3  UNL     1       2.338  -5.822   0.006  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.681  -1.811   1.729  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.094  -1.927   0.537  1.00  0.00           H  
HETATM   48  H6  UNL     1       3.700  -0.793   1.828  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.259  -1.204  -1.517  1.00  0.00           H  
HETATM   50  H8  UNL     1       5.466   1.010   0.839  1.00  0.00           H  
HETATM   51  H9  UNL     1       5.838  -0.337  -0.336  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.246   1.605  -1.765  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.385   2.747  -2.672  1.00  0.00           H  
HETATM   54  H12 UNL     1       3.946   1.757   1.969  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.431   2.843   0.544  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.856   2.994   1.332  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.160   0.529   1.756  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.175   1.531   0.001  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.224   1.303   1.949  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.127   3.499   1.929  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.263   3.656   0.214  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.371   2.782   3.032  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.154  -0.521   2.600  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.464  -0.123   2.851  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.831   1.077   3.251  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.467   0.765   0.531  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.128   0.009  -1.754  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.192   1.546  -1.386  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.709  -1.579  -3.131  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.902  -0.332  -3.398  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.230   0.186  -3.400  1.00  0.00           H  
HETATM   72  H30 UNL     1      -2.613  -1.428   0.491  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.307  -2.397  -1.951  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.870  -3.366  -0.598  1.00  0.00           H  
HETATM   75  H33 UNL     1      -2.009   1.689  -1.499  1.00  0.00           H  
HETATM   76  H34 UNL     1       1.497  -0.352  -0.911  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   46
CONECT    6    7   47   48
CONECT    7    8    9   14
CONECT    8   49
CONECT    9   10   50   51
CONECT   10   11   11   52
CONECT   11   12   53
CONECT   12   13   13   14
CONECT   14   15   16
CONECT   15   54   55   56
CONECT   16   17   39   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   21   35
CONECT   20   62
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   26   35
CONECT   25   63   64   65
CONECT   26   27   42   66
CONECT   27   28   67   68
CONECT   28   29   30   36
CONECT   29   69   70   71
CONECT   30   31   40   72
CONECT   31   32   73   74
CONECT   32   33
CONECT   33   34   37   39
CONECT   34   35
CONECT   35   36
CONECT   36   37   75
CONECT   37   38   38
CONECT   39   76
CONECT   40   41   41   42
END

HMDB0031878
     RDKit          3D
Physalin E acetate
 76 83  0  0  0  0  0  0  0  0999 V2000
    1.4320   -5.2196   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -3.9570    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.9499    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.7459   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.5707    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -1.0632    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0254   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.4125   -1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    0.5302   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    1.4452   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    2.0943   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.9430   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    2.3429   -1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    1.2972    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    2.2568    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.8895    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.7652    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    2.8641    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    2.2925    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.0983    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    3.0223    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    4.0638   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    2.2106    1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.8066    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3557    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.2244    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    0.4645   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -0.2568   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -0.5248   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.4923   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -2.2978   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.9932   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6019    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -0.0679    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.9086    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    0.7581   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.0905   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.3789   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.4562    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -2.0271   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.0660   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -1.1097    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -5.8067    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -5.1054   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.8221    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.8105    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.9273    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -0.7930    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.2039   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.0099    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.3367   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    1.6045   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.7466   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    1.7573    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    2.8430    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    2.9942    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.5293    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.5310    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    1.3030    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    3.4986    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    3.6562    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    2.7823    3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   -0.5209    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.1232    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    1.0769    3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    0.7646    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.0086   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    1.5456   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.5786   -3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -0.3315   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.1863   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -1.4284    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -2.3973   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -3.3664   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.6892   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.3523   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 33 39  1  0
 30 40  1  0
 40 41  2  0
 40 42  1  0
 39  5  1  0
 14  7  1  0
 39 16  1  0
 35 19  1  0
 35 24  1  0
 42 26  1  0
 36 28  1  0
 37 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 36 75  1  0
 39 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Physalin e acetic acid	Generator
N-g-Glutamyl-S-allylcysteine	HMDB
N-Γ-glutamyl-S-allylcysteine	HMDB
5,14-Dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetic acid	HMDB

Chemical Formula

C₃₀H₃₄O₁₂

Average Molecular Weight

586.5838

Monoisotopic Molecular Weight

586.205026552

IUPAC Name

5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetate

Traditional Name

5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetate

CAS Registry Number

70255-21-9

SMILES

CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12

InChI Identifier

InChI=1S/C30H34O12/c1-13(31)39-16-10-27(36)8-5-6-17(32)25(27,3)14-7-9-28(37)23(35)41-26(4)18-11-24(2)15(22(34)40-18)12-38-29(19(14)16)21(33)20(24)30(26,28)42-29/h5-6,14-16,18-20,36-37H,7-12H2,1-4H3

InChI Key

RDXUOLZCAJWFGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Tricarboxylic acid or derivatives
Delta valerolactone
Ketal
Cyclohexenone
Delta_valerolactone
Oxepane
3-furanone
Gamma butyrolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031878)

Biofluid or Excreta

Urine (HMDB: HMDB0031878)

Tissue substructure

Hepatic tissue (HMDB: HMDB0031878)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031878)

Source

Endogenous

Endogenous (HMDB: HMDB0031878)

Plant

Plant (HMDB: HMDB0031878)

Animal

Animal (HMDB: HMDB0031878)

Exogenous

Food

Food (HMDB: HMDB0031878)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031878)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031878)

Cellular process

Cell signaling (HMDB: HMDB0031878)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031878)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031878)

Molecular messenger

Signaling molecule (HMDB: HMDB0031878)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031878)

Emulsifier (HMDB: HMDB0031878)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.75 g/L	ALOGPS
logP	0.81	ALOGPS
logP	1.07	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.8 m³·mol⁻¹	ChemAxon
Polarizability	56.5 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	230.382	31661259
DarkChem	[M-H]-	220.153	31661259
DeepCCS	[M-2H]-	258.342	30932474
DeepCCS	[M+Na]+	232.924	30932474
AllCCS	[M+H]+	224.1	32859911
AllCCS	[M+H-H2O]+	222.9	32859911
AllCCS	[M+NH4]+	225.2	32859911
AllCCS	[M+Na]+	225.5	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	230.8	32859911
AllCCS	[M+HCOO]-	232.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin E acetate	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12	4506.0	Standard polar	33892256
Physalin E acetate	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12	3619.7	Standard non polar	33892256
Physalin E acetate	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12	4549.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin E acetate,1TMS,isomer #1	CC(=O)OC1CC2(O[Si](C)(C)C)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C12)C(=O)O5	4365.4	Semi standard non polar	33892256
Physalin E acetate,1TMS,isomer #2	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C12)C(=O)O5	4419.0	Semi standard non polar	33892256
Physalin E acetate,1TMS,isomer #3	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4220.3	Semi standard non polar	33892256
Physalin E acetate,2TMS,isomer #1	CC(=O)OC1CC2(O[Si](C)(C)C)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C12)C(=O)O5	4322.5	Semi standard non polar	33892256
Physalin E acetate,2TMS,isomer #2	CC(=O)OC1CC2(O[Si](C)(C)C)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4118.6	Semi standard non polar	33892256
Physalin E acetate,2TMS,isomer #3	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4199.5	Semi standard non polar	33892256
Physalin E acetate,3TMS,isomer #1	CC(=O)OC1CC2(O[Si](C)(C)C)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4067.5	Semi standard non polar	33892256
Physalin E acetate,3TMS,isomer #1	CC(=O)OC1CC2(O[Si](C)(C)C)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4063.3	Standard non polar	33892256
Physalin E acetate,1TBDMS,isomer #1	CC(=O)OC1CC2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C12)C(=O)O5	4583.3	Semi standard non polar	33892256
Physalin E acetate,1TBDMS,isomer #2	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C12)C(=O)O5	4658.9	Semi standard non polar	33892256
Physalin E acetate,1TBDMS,isomer #3	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C(C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4429.1	Semi standard non polar	33892256
Physalin E acetate,2TBDMS,isomer #1	CC(=O)OC1CC2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C12)C(=O)O5	4772.2	Semi standard non polar	33892256
Physalin E acetate,2TBDMS,isomer #2	CC(=O)OC1CC2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C(C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4532.9	Semi standard non polar	33892256
Physalin E acetate,2TBDMS,isomer #3	CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C(C)(C)C)C(OCC6C(=O)O5)(OC734)C12	4630.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7180290000-36db2fb9969af729c092	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (1 TMS) - 70eV, Positive	splash10-0077-7119146000-c3ee1ecab2e898b5482a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS ("Physalin E acetate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin E acetate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 10V, Positive-QTOF	splash10-014r-0000090000-73d460bdcf50e4793ae3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 20V, Positive-QTOF	splash10-00or-0000090000-95131025e0b15f8df1bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 40V, Positive-QTOF	splash10-004l-5100090000-61e01cbc7cd216348209	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 10V, Negative-QTOF	splash10-000l-0000090000-37b813cd382087bcb329	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 20V, Negative-QTOF	splash10-05ox-2000190000-be4eff60473d8728489c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 40V, Negative-QTOF	splash10-0a4m-8060980000-fdced309ffe0da406500	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 10V, Negative-QTOF	splash10-0006-0000090000-2fd1980cfeb937565852	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 20V, Negative-QTOF	splash10-0a6u-4000090000-2dd4b61b9657114e602b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 40V, Negative-QTOF	splash10-0a4i-6000090000-049ea0343cfec23e7a7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 10V, Positive-QTOF	splash10-000i-0000090000-5f1463f5b3bdd43fcba7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 20V, Positive-QTOF	splash10-004r-0000190000-5516d9d6a483f0de26e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin E acetate 40V, Positive-QTOF	splash10-0udr-0823960000-afc30fff3c49ecd76918	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008563

KNApSAcK ID

C00057506

Chemspider ID

35013390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11193907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Physalin E acetate (HMDB0031878)

MOL for HMDB0031878 (Physalin E acetate)

3D MOL for HMDB0031878 (Physalin E acetate)

3D SDF for HMDB0031878 (Physalin E acetate)

3D-SDF for HMDB0031878 (Physalin E acetate)

PDB for HMDB0031878 (Physalin E acetate)

3D PDB for HMDB0031878 (Physalin E acetate)

SMILES for HMDB0031878 (Physalin E acetate)

INCHI for HMDB0031878 (Physalin E acetate)

Structure for HMDB0031878 (Physalin E acetate)

3D Structure for HMDB0031878 (Physalin E acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra