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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:35 UTC

Update Date

2022-03-07 02:52:14 UTC

HMDB ID

HMDB0029626

Secondary Accession Numbers

HMDB29626

Metabolite Identification

Common Name

5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B

Description

5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 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). 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241207522D          

 41 48  0  0  0  0            999 V2000
   -3.5758   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    0.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0029626
     RDKit          3D
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B
 77 84  0  0  0  0  0  0  0  0999 V2000
    6.0182    0.8842   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.6666   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -0.0621   -1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.2064   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.2779    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.4328    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -0.3204    2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.2493    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3457    2.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.9251    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -2.2002   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -0.7769   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -1.1276   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -0.7316   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.3878   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -2.5808   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.5769   -2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -2.5578   -3.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.5075   -2.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -0.3763   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610   -1.6063   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    0.7892   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.3815    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.1970    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.4493    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    1.5889    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.8438    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.9499    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.7688    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.7412   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4282   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.7052    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.3369    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -0.8082    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    0.5658    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.6018   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.5723    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    2.0475    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    2.5194    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    3.7332    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    1.9851   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9118   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0742   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.8674   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    1.6281   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.0896   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    1.1677    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.6035    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    1.1367    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.2394    3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -2.5568    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.9890   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -2.0195   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -1.5857    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.7717   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -2.2528   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    0.3311   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.0345   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -3.2682   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.4553   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150   -1.3748   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.9799   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.8824   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    1.2596    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -0.4466    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.0899    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.0974    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.3300    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7000    1.2198    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6660    3.0245    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 10 12  1  0
 12 13  1  0
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 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 36 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  2  0
 39 41  1  0
 10  4  1  0
 35 12  1  0
 37  4  1  0
 31 15  1  0
 31 20  1  0
 41 22  1  0
 32 24  1  0
 33 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
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 21 60  1  0
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 27 70  1  0
 27 71  1  0
 32 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
M  END


  Mrv0541 02241207522D          

 41 48  0  0  0  0            999 V2000
   -3.5758   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7157   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8545    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0896    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5874    0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    0.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029626

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O11/c1-5-37-28-9-6-7-17(31)25(28,3)14-8-10-27(36)23(35)40-26(4)19-12-24(2)16(22(34)39-19)13-38-29(15(14)11-18(28)32)21(33)20(24)30(26,27)41-29/h6-7,14-16,18-20,32,36H,5,8-13H2,1-4H3

> <INCHI_KEY>
GCRPDPKXRPYCEV-UHFFFAOYSA-N

> <FORMULA>
C30H36O11

> <MOLECULAR_WEIGHT>
572.6002

> <EXACT_MASS>
572.225761994

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
56.36371943147399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.756231060333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.528177316491435

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676481151155816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2665814887028555

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
137.24099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029626
     RDKit          3D
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B
 77 84  0  0  0  0  0  0  0  0999 V2000
    6.0182    0.8842   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.6666   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -0.0621   -1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.2064   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.2779    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.4328    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -0.3204    2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.2493    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3457    2.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.9251    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -2.2002   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -0.7769   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -1.1276   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -0.7316   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.3878   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -2.5808   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.5769   -2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -2.5578   -3.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.5075   -2.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -0.3763   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610   -1.6063   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    0.7892   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.3815    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.1970    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.4493    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    1.5889    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.8438    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.9499    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.7688    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.7412   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4282   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.7052    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.3369    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -0.8082    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    0.5658    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.6018   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.5723    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    2.0475    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    2.5194    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    3.7332    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    1.9851   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9118   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0742   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.8674   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    1.6281   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.0896   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    1.1677    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.6035    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    1.1367    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.2394    3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -2.5568    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.9890   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -2.0195   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -1.5857    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.7717   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -2.2528   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    0.3311   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.0345   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -3.2682   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.4553   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150   -1.3748   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.9799   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.8824   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    1.2596    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -0.4466    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.0899    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.0974    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.3300    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.9631    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    2.8875    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.2198    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -1.7656    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    0.6842    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    1.4793   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.5921   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    2.3086   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    3.0245    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 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
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  2  0
 39 41  1  0
 10  4  1  0
 35 12  1  0
 37  4  1  0
 31 15  1  0
 31 20  1  0
 41 22  1  0
 32 24  1  0
 33 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 32 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.675  -0.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.675  -1.758   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.339  -2.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.005  -1.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.005  -0.214   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.339   0.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.669  -2.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.336  -1.758   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.336  -0.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.669   0.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005   0.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.005   2.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.336   2.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.669   2.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.326   2.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.659   2.093   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.659   0.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.990   2.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.990   4.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.659   5.166   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.326   4.399   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.990   5.939   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.328   3.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.328   5.166   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.167   4.798   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.777   3.431   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.339   2.093   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.005   1.331   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.096   1.001   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.086   1.647   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.751  -0.535   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.675   5.939   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.328   2.093   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.326  -0.214   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.659   3.635   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.326   5.939   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.270   3.830   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.005  -3.303   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.669  -4.075   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.097  -4.394   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.097  -5.939   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   38                                             
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   27                                                  
CONECT    7    4    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   17   30   34                                             
CONECT   12   13   15   26   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   12   16   21   30                                             
CONECT   16   15   17   18                                                  
CONECT   17   11   16   31                                                  
CONECT   18   16   19   23   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   15   20   25   36                                             
CONECT   22   20   24                                                       
CONECT   23   18   24   33                                                  
CONECT   24   22   23   32                                                  
CONECT   25   21   26                                                       
CONECT   26   12   25   37                                                  
CONECT   27    6                                                            
CONECT   28    5                                                            
CONECT   29   12                                                            
CONECT   30   11   15                                                       
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   23   34                                                       
CONECT   34   11   33                                                       
CONECT   35   18                                                            
CONECT   36   21                                                            
CONECT   37   26                                                            
CONECT   38    4   40                                                       
CONECT   39    7                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

COMPND    HMDB0029626
HETATM    1  C1  UNL     1       6.018   0.884  -1.601  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.611   0.667  -2.086  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.859  -0.062  -1.293  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.479   0.206  -0.036  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.633   0.278   0.945  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.144   0.433   2.347  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.137  -0.320   2.752  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.576  -1.249   1.799  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.091  -2.346   2.187  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.566  -0.925   0.372  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.058  -2.200  -0.345  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.129  -0.777  -0.071  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.994  -1.128  -1.497  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.262  -0.732  -2.168  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.524  -1.388  -1.576  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.216  -2.581  -0.952  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.362  -1.577  -2.803  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.203  -2.558  -3.584  1.00  0.00           O  
HETATM   19  O5  UNL     1      -3.236  -0.507  -2.821  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.610  -0.376  -1.497  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.461  -1.606  -1.198  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.436   0.789  -1.092  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.901   0.382   0.318  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.656   0.197   1.198  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.194  -0.449   2.484  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.268   1.589   1.534  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.955   1.844   2.143  1.00  0.00           C  
HETATM   28  O6  UNL     1      -1.005   1.950   1.164  1.00  0.00           O  
HETATM   29  C23 UNL     1      -0.821   0.769   0.426  1.00  0.00           C  
HETATM   30  O7  UNL     1      -1.587   0.741  -0.693  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.303  -0.428  -0.776  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.626  -0.705   0.646  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.321  -0.337   1.321  1.00  0.00           C  
HETATM   34  O8  UNL     1      -0.824  -0.808   2.304  1.00  0.00           O  
HETATM   35  C27 UNL     1       0.645   0.566   0.324  1.00  0.00           C  
HETATM   36  C28 UNL     1       1.413   1.602  -0.428  1.00  0.00           C  
HETATM   37  C29 UNL     1       2.816   1.572   0.101  1.00  0.00           C  
HETATM   38  O9  UNL     1       2.831   2.047   1.407  1.00  0.00           O  
HETATM   39  C30 UNL     1      -3.424   2.519   0.354  1.00  0.00           C  
HETATM   40  O10 UNL     1      -3.291   3.733   0.574  1.00  0.00           O  
HETATM   41  O11 UNL     1      -3.708   1.985  -0.914  1.00  0.00           O  
HETATM   42  H1  UNL     1       6.200   1.912  -1.203  1.00  0.00           H  
HETATM   43  H2  UNL     1       6.423   0.074  -0.971  1.00  0.00           H  
HETATM   44  H3  UNL     1       6.723   0.867  -2.510  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.168   1.628  -2.462  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.733   0.090  -3.069  1.00  0.00           H  
HETATM   47  H6  UNL     1       5.271   1.168   0.780  1.00  0.00           H  
HETATM   48  H7  UNL     1       5.273  -0.603   0.959  1.00  0.00           H  
HETATM   49  H8  UNL     1       4.580   1.137   3.046  1.00  0.00           H  
HETATM   50  H9  UNL     1       2.742  -0.239   3.773  1.00  0.00           H  
HETATM   51  H10 UNL     1       4.007  -2.557   0.094  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.304  -2.989  -0.154  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.254  -2.020  -1.416  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.581  -1.586   0.506  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.826  -0.772  -2.151  1.00  0.00           H  
HETATM   56  H15 UNL     1       1.062  -2.253  -1.586  1.00  0.00           H  
HETATM   57  H16 UNL     1      -0.493   0.331  -2.216  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.118  -1.034  -3.251  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.883  -3.268  -1.109  1.00  0.00           H  
HETATM   60  H19 UNL     1      -4.187  -2.455  -1.867  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.515  -1.375  -1.464  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.408  -1.980  -0.190  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.328   0.882  -1.702  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.464   1.260   0.709  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.590  -0.447   0.336  1.00  0.00           H  
HETATM   66  H25 UNL     1      -5.066  -1.090   2.276  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.426  -1.097   2.959  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.459   0.330   3.231  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.054   1.963   2.259  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.017   2.887   2.591  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.700   1.220   3.008  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.761  -1.766   0.921  1.00  0.00           H  
HETATM   73  H32 UNL     1       0.999   0.684   1.404  1.00  0.00           H  
HETATM   74  H33 UNL     1       1.467   1.479  -1.505  1.00  0.00           H  
HETATM   75  H34 UNL     1       0.990   2.592  -0.183  1.00  0.00           H  
HETATM   76  H35 UNL     1       3.393   2.309  -0.502  1.00  0.00           H  
HETATM   77  H36 UNL     1       2.666   3.024   1.390  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4
CONECT    4    5   10   37
CONECT    5    6   47   48
CONECT    6    7    7   49
CONECT    7    8   50
CONECT    8    9    9   10
CONECT   10   11   12
CONECT   11   51   52   53
CONECT   12   13   35   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   17   31
CONECT   16   59
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   22   31
CONECT   21   60   61   62
CONECT   22   23   41   63
CONECT   23   24   64   65
CONECT   24   25   26   32
CONECT   25   66   67   68
CONECT   26   27   39   69
CONECT   27   28   70   71
CONECT   28   29
CONECT   29   30   33   35
CONECT   30   31
CONECT   31   32
CONECT   32   33   72
CONECT   33   34   34
CONECT   35   36   73
CONECT   36   37   74   75
CONECT   37   38   76
CONECT   38   77
CONECT   39   40   40   41
END

HMDB0029626
     RDKit          3D
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B
 77 84  0  0  0  0  0  0  0  0999 V2000
    6.0182    0.8842   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.6666   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -0.0621   -1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.2064   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.2779    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.4328    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -0.3204    2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.2493    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3457    2.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.9251    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -2.2002   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -0.7769   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -1.1276   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -0.7316   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.3878   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -2.5808   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.5769   -2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -2.5578   -3.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.5075   -2.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -0.3763   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610   -1.6063   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    0.7892   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.3815    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.1970    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.4493    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    1.5889    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.8438    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.9499    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.7688    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.7412   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4282   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.7052    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.3369    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -0.8082    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    0.5658    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.6018   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.5723    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    2.0475    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    2.5194    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    3.7332    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    1.9851   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9118   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0742   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.8674   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    1.6281   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.0896   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    1.1677    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.6035    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    1.1367    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.2394    3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -2.5568    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.9890   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -2.0195   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -1.5857    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.7717   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -2.2528   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    0.3311   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.0345   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -3.2682   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.4553   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150   -1.3748   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.9799   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.8824   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    1.2596    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -0.4466    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.0899    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.0974    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.3300    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.9631    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    2.8875    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.2198    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -1.7656    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    0.6842    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    1.4793   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.5921   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    2.3086   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    3.0245    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 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
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  2  0
 39 41  1  0
 10  4  1  0
 35 12  1  0
 37  4  1  0
 31 15  1  0
 31 20  1  0
 41 22  1  0
 32 24  1  0
 33 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 32 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5a-Ethoxy-6b-hydroxy-5,6-dihydrophysalin b	Generator
5Α-ethoxy-6β-hydroxy-5,6-dihydrophysalin b	Generator

Chemical Formula

C₃₀H₃₆O₁₁

Average Molecular Weight

572.6002

Monoisotopic Molecular Weight

572.225761994

IUPAC Name

14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

Traditional Name

14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

CAS Registry Number

Not Available

SMILES

CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O

InChI Identifier

InChI=1S/C30H36O11/c1-5-37-28-9-6-7-17(31)25(28,3)14-8-10-27(36)23(35)40-26(4)19-12-24(2)16(22(34)39-19)13-38-29(15(14)11-18(28)32)21(33)20(24)30(26,27)41-29/h6-7,14-16,18-20,32,36H,5,8-13H2,1-4H3

InChI Key

GCRPDPKXRPYCEV-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029626)

Biofluid or Excreta

Urine (HMDB: HMDB0029626)

Tissue substructure

Hepatic tissue (HMDB: HMDB0029626)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029626)

Source

Endogenous

Endogenous (HMDB: HMDB0029626)

Plant

Plant (HMDB: HMDB0029626)

Animal

Animal (HMDB: HMDB0029626)

Exogenous

Food

Food (HMDB: HMDB0029626)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029626)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029626)

Cellular process

Cell signaling (HMDB: HMDB0029626)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029626)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029626)

Molecular messenger

Signaling molecule (HMDB: HMDB0029626)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029626)

Emulsifier (HMDB: HMDB0029626)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 - 226 °C	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	1.15 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.76	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.24 m³·mol⁻¹	ChemAxon
Polarizability	56.36 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]+	226.798	31661259
DarkChem	[M-H]-	218.772	31661259
DeepCCS	[M-2H]-	253.332	30932474
DeepCCS	[M+Na]+	228.181	30932474
AllCCS	[M+H]+	223.7	32859911
AllCCS	[M+H-H2O]+	222.4	32859911
AllCCS	[M+NH4]+	224.9	32859911
AllCCS	[M+Na]+	225.2	32859911
AllCCS	[M-H]-	225.0	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O	4136.2	Standard polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O	3762.6	Standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O	4432.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,1TMS,isomer #1	CCOC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O)C(=O)O5	4393.7	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,1TMS,isomer #2	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O[Si](C)(C)C)C(=O)O5	4327.8	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,1TMS,isomer #3	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C1CC2O	4198.5	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,2TMS,isomer #1	CCOC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O[Si](C)(C)C)C(=O)O5	4280.3	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,2TMS,isomer #2	CCOC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C1CC2O	4168.1	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,2TMS,isomer #3	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C1CC2O[Si](C)(C)C	4104.6	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,3TMS,isomer #1	CCOC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C1CC2O[Si](C)(C)C	4060.0	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,3TMS,isomer #1	CCOC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C)C(OCC6C(=O)O5)(OC734)C1CC2O[Si](C)(C)C	4107.5	Standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,1TBDMS,isomer #1	CCOC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C(C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O)C(=O)O5	4623.1	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,1TBDMS,isomer #2	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O[Si](C)(C)C(C)(C)C)C(=O)O5	4549.6	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,1TBDMS,isomer #3	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C(C)(C)C)C(OCC6C(=O)O5)(OC734)C1CC2O	4408.5	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,2TBDMS,isomer #1	CCOC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C(C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O[Si](C)(C)C(C)(C)C)C(=O)O5	4734.3	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,2TBDMS,isomer #2	CCOC12CC=CC(=O)C1(C)C1CCC3(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)C1CC2O	4584.3	Semi standard non polar	33892256
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,2TBDMS,isomer #3	CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7=C(O[Si](C)(C)C(C)(C)C)C(OCC6C(=O)O5)(OC734)C1CC2O[Si](C)(C)C(C)(C)C	4529.0	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 - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9341060000-7d96fa0cfb800aaa8d59	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (1 TMS) - 70eV, Positive	splash10-0fir-8490317000-d806d684679f6cc62517	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS ("5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 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 - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 10V, Positive-QTOF	splash10-05fr-0000090000-1b21234a1fe53f50e4f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 20V, Positive-QTOF	splash10-0adi-0100090000-3d9f6081e73a02513c82	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 40V, Positive-QTOF	splash10-0006-9431070000-818dbe4b09f9406d5e45	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 10V, Negative-QTOF	splash10-00di-0000090000-0ed9c6396e2f2c066fc6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 20V, Negative-QTOF	splash10-0fml-0000190000-22f89172281081a6f51a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 40V, Negative-QTOF	splash10-0002-3050960000-39d916cc3fd9803e10f6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 10V, Positive-QTOF	splash10-00fr-0000090000-638f8b3889e26b5c837c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 20V, Positive-QTOF	splash10-0adi-0000190000-10b4faed750ff4b54971	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 40V, Positive-QTOF	splash10-0kor-1216190000-3774d87d026e6450acba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 10V, Negative-QTOF	splash10-0006-0000090000-e6a721174cf9f5987594	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 20V, Negative-QTOF	splash10-004i-0000090000-902881e9043e282ed5ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B 40V, Negative-QTOF	splash10-0006-0000090000-7c7917537fb5da53f749	2021-09-24	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

FDB000796

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750889

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 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B (HMDB0029626)

MOL for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

3D MOL for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

3D SDF for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

3D-SDF for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

PDB for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

3D PDB for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

SMILES for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

INCHI for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

Structure for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

3D Structure for HMDB0029626 (5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra