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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:14:29 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034402

Secondary Accession Numbers

HMDB34402

Metabolite Identification

Common Name

Physalin I

Description

Physalin I 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). Physalin I 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 02241209322D          

 40 47  0  0  0  0            999 V2000
   -3.7814   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    1.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    0.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -2.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    1.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    1.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -2.5615    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 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  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 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  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 36  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  0  0  0  0
 24 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

HMDB0034402
     RDKit          3D
Physalin I
 74 81  0  0  0  0  0  0  0  0999 V2000
    3.6468   -2.4637    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -1.2205    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2226   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -0.0008   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -0.1503    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.4574    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2082    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.9943    2.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.0574    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    2.2963   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.9649    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    0.2182    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.0954    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.0300    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4696    2.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -2.4910    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -3.4491    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.6229    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -1.3640    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -1.2074    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -1.1273   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642    0.3909   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.9330   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.3474   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.1498   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.9578   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    0.7751   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.5915   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.6108   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.4922    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    0.8917    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.6447   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    2.7785    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.7436   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.3042   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.3721   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.5681   -2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -0.4613   -2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -0.1248   -3.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -1.4242   -1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -3.0099   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -3.1163    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -2.4779    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.0153   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.6952   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.7161    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    0.3533    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    2.7122   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    3.0936   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    2.2480   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    2.0516    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.8100    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    0.0574    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.6674    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.7933    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -1.0508    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -1.9355    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.1655    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -1.5232    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.5659    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    0.7276    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.6737   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    2.7781   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    2.3037   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    3.0173   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.7947   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.4915   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    2.0029   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    1.3766    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    1.7054   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -0.0556   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.3259   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.4439   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -2.0974   -2.5533 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 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  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  2  0
 38 40  1  0
  9  3  1  0
 34 11  1  0
 36  3  1  0
 30 14  1  0
 30 19  1  0
 40 21  1  0
 31 23  1  0
 32 28  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
M  END


  Mrv0541 02241209322D          

 40 47  0  0  0  0            999 V2000
   -3.7814   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6367   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5892    0.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    1.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -2.5615    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 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  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 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  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 36  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  0  0  0  0
 24 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034402

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3

> <INCHI_KEY>
PKBKMEUABLQCJI-UHFFFAOYSA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.5737

> <EXACT_MASS>
558.21011193

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
54.50465109598091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,15-dihydroxy-14-methoxy-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>
1.27

> <JCHEM_LOGP>
1.3994231056666653

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.52818321812151

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676481235568287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.266287862913919

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
132.49239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,15-dihydroxy-14-methoxy-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

$$$$

HMDB0034402
     RDKit          3D
Physalin I
 74 81  0  0  0  0  0  0  0  0999 V2000
    3.6468   -2.4637    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -1.2205    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2226   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -0.0008   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -0.1503    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.4574    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2082    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.9943    2.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.0574    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    2.2963   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.9649    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    0.2182    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.0954    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.0300    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4696    2.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -2.4910    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -3.4491    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.6229    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -1.3640    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -1.2074    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -1.1273   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642    0.3909   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.9330   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.3474   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.1498   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.9578   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    0.7751   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.5915   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.6108   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.4922    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    0.8917    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.6447   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    2.7785    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.7436   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.3042   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.3721   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.5681   -2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -0.4613   -2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -0.1248   -3.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -1.4242   -1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -3.0099   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -3.1163    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -2.4779    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.0153   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.6952   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.7161    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    0.3533    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    2.7122   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    3.0936   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    2.2480   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    2.0516    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.8100    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    0.0574    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.6674    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.7933    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -1.0508    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -1.9355    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.1655    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -1.5232    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.5659    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    0.7276    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.6737   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    2.7781   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    2.3037   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    3.0173   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.7947   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.4915   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    2.0029   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    1.3766    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    1.7054   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -0.0556   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.3259   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.4439   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -2.0974   -2.5533 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 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  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  2  0
 38 40  1  0
  9  3  1  0
 34 11  1  0
 36  3  1  0
 30 14  1  0
 30 19  1  0
 40 21  1  0
 31 23  1  0
 32 28  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  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      -7.059  -0.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.059  -2.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.723  -3.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.390  -2.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.390  -0.922   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.723  -0.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.055  -3.238   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.723  -2.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.723  -0.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.055  -0.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.392  -0.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.392   1.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.723   2.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.055   1.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.066  -0.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.964   0.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.066   1.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.482   0.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.102   2.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.204   3.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.686   3.238   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.723   1.383   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.390   0.616   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.390  -4.010   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.055  -4.781   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.483   0.292   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.786   2.937   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.349   4.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.268   3.367   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.100   0.246   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.265  -1.733   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.341  -2.520   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.536  -2.520   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.482  -0.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.026   0.776   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.748   3.400   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.520   2.062   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.059   2.183   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.686   4.781   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.728  -4.781   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   24                                             
CONECT    5    4    6   10   23                                             
CONECT    6    1    5   22                                                  
CONECT    7    4    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   15   30   32                                             
CONECT   12   13   17   26   27                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   31                                                  
CONECT   16   15   17   18                                                  
CONECT   17   12   16   21   30                                             
CONECT   18   16   19   34   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   17   20   28   39                                             
CONECT   22    6                                                            
CONECT   23    5                                                            
CONECT   24    4   40                                                       
CONECT   25    7                                                            
CONECT   26   12                                                            
CONECT   27   12   28   29                                                  
CONECT   28   21   27                                                       
CONECT   29   27                                                            
CONECT   30   11   17                                                       
CONECT   31   15                                                            
CONECT   32   11   33                                                       
CONECT   33   32   35                                                       
CONECT   34   18                                                            
CONECT   35   18   33   37                                                  
CONECT   36   20   37                                                       
CONECT   37   35   36   38                                                  
CONECT   38   37                                                            
CONECT   39   21                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

COMPND    HMDB0034402
HETATM    1  C1  UNL     1       3.647  -2.464   0.481  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.158  -1.220   0.658  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.499  -0.223  -0.203  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.018  -0.001  -0.241  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.501  -0.150   1.135  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.767   0.457   2.085  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.572   1.208   1.729  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.072   1.994   2.552  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.938   1.057   0.404  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.324   2.296  -0.370  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.401   0.965   0.509  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.922   0.218   1.673  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.291  -1.095   1.542  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.249  -1.030   1.696  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.463  -0.470   2.878  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.602  -2.491   1.526  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.098  -3.449   2.209  1.00  0.00           O  
HETATM   18  O5  UNL     1      -2.558  -2.623   0.511  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.175  -1.364   0.489  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.664  -1.207   1.976  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.364  -1.127  -0.236  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.664   0.391  -0.159  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.360   0.933  -0.770  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.655   2.347  -1.161  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.005   0.150  -1.934  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.119   0.958  -2.799  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.821   0.775  -2.338  1.00  0.00           O  
HETATM   28  C22 UNL     1      -0.600   0.591  -1.008  1.00  0.00           C  
HETATM   29  O7  UNL     1      -0.963  -0.611  -0.439  1.00  0.00           O  
HETATM   30  C23 UNL     1      -1.950  -0.492   0.478  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.383   0.892   0.418  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.199   1.645  -0.143  1.00  0.00           C  
HETATM   33  O8  UNL     1      -0.901   2.778   0.097  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.911   0.744  -0.849  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.548  -0.304  -1.691  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.050  -0.372  -1.611  1.00  0.00           C  
HETATM   37  O9  UNL     1       3.459  -1.568  -2.170  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.243  -0.461  -2.472  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.717  -0.125  -3.537  1.00  0.00           O  
HETATM   40  O11 UNL     1      -4.701  -1.424  -1.562  1.00  0.00           O  
HETATM   41  H1  UNL     1       3.428  -3.010  -0.426  1.00  0.00           H  
HETATM   42  H2  UNL     1       3.258  -3.116   1.322  1.00  0.00           H  
HETATM   43  H3  UNL     1       4.767  -2.478   0.655  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.253   1.015  -0.605  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.498  -0.695  -0.959  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.387  -0.716   1.330  1.00  0.00           H  
HETATM   47  H7  UNL     1       5.113   0.353   3.099  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.309   2.712  -0.070  1.00  0.00           H  
HETATM   49  H9  UNL     1       2.596   3.094  -0.011  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.172   2.248  -1.444  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.172   2.052   0.774  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.253   0.810   2.379  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.833   0.057   2.339  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.459  -1.667   0.643  1.00  0.00           H  
HETATM   55  H15 UNL     1       0.577  -1.793   2.391  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.196  -1.051   3.605  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.207  -1.936   2.645  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.674  -0.165   2.277  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.755  -1.523   2.041  1.00  0.00           H  
HETATM   60  H20 UNL     1      -5.267  -1.566   0.303  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.819   0.728   0.858  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.486   0.674  -0.838  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.325   2.778  -0.360  1.00  0.00           H  
HETATM   64  H24 UNL     1      -4.255   2.304  -2.104  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.801   3.017  -1.229  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.427  -0.795  -1.900  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.136   0.491  -3.829  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.388   2.003  -2.945  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.810   1.377   1.279  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.139   1.705  -1.422  1.00  0.00           H  
HETATM   71  H31 UNL     1       1.330  -0.056  -2.778  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.167  -1.326  -1.595  1.00  0.00           H  
HETATM   73  H33 UNL     1       3.493   0.444  -2.226  1.00  0.00           H  
HETATM   74  H34 UNL     1       2.718  -2.097  -2.553  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    9   36
CONECT    4    5   44   45
CONECT    5    6    6   46
CONECT    6    7   47
CONECT    7    8    8    9
CONECT    9   10   11
CONECT   10   48   49   50
CONECT   11   12   34   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   30
CONECT   15   56
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   21   30
CONECT   20   57   58   59
CONECT   21   22   40   60
CONECT   22   23   61   62
CONECT   23   24   25   31
CONECT   24   63   64   65
CONECT   25   26   38   66
CONECT   26   27   67   68
CONECT   27   28
CONECT   28   29   32   34
CONECT   29   30
CONECT   30   31
CONECT   31   32   69
CONECT   32   33   33
CONECT   34   35   70
CONECT   35   36   71   72
CONECT   36   37   73
CONECT   37   74
CONECT   38   39   39   40
END

HMDB0034402
     RDKit          3D
Physalin I
 74 81  0  0  0  0  0  0  0  0999 V2000
    3.6468   -2.4637    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -1.2205    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2226   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -0.0008   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -0.1503    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.4574    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2082    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.9943    2.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.0574    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    2.2963   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.9649    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    0.2182    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.0954    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.0300    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4696    2.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -2.4910    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -3.4491    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.6229    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -1.3640    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -1.2074    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -1.1273   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642    0.3909   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.9330   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.3474   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.1498   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.9578   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    0.7751   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.5915   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.6108   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.4922    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    0.8917    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.6447   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    2.7785    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.7436   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.3042   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.3721   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.5681   -2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -0.4613   -2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -0.1248   -3.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -1.4242   -1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -3.0099   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -3.1163    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -2.4779    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.0153   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.6952   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.7161    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    0.3533    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    2.7122   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    3.0936   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    2.2480   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    2.0516    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.8100    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    0.0574    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.6674    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.7933    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -1.0508    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -1.9355    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.1655    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -1.5232    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.5659    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    0.7276    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.6737   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    2.7781   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    2.3037   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    3.0173   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.7947   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.4915   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    2.0029   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    1.3766    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    1.7054   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -0.0556   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.3259   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.4439   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -2.0974   -2.5533 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 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  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  2  0
 38 40  1  0
  9  3  1  0
 34 11  1  0
 36  3  1  0
 30 14  1  0
 30 19  1  0
 40 21  1  0
 31 23  1  0
 32 28  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₁

Average Molecular Weight

558.5737

Monoisotopic Molecular Weight

558.21011193

IUPAC Name

5,15-dihydroxy-14-methoxy-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

5,15-dihydroxy-14-methoxy-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

COC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O

InChI Identifier

InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3

InChI Key

PKBKMEUABLQCJI-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: HMDB0034402)

Biofluid or Excreta

Urine (HMDB: HMDB0034402)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034402)

Cellular substructure

Extracellular (HMDB: HMDB0034402)
Cytoplasm (HMDB: HMDB0034402)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034402)

Source

Endogenous

Endogenous (HMDB: HMDB0034402)

Plant

Plant (HMDB: HMDB0034402)

Animal

Animal (HMDB: HMDB0034402)

Exogenous

Food

Food (HMDB: HMDB0034402)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034402)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034402)

Cellular process

Cell signaling (HMDB: HMDB0034402)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034402)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034402)

Nutrient

Nutrient (HMDB: HMDB0034402)

Molecular messenger

Signaling molecule (HMDB: HMDB0034402)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034402)

Emulsifier (HMDB: HMDB0034402)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	305 - 307 °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	1.44 g/L	ALOGPS
logP	1.27	ALOGPS
logP	1.4	ChemAxon
logS	-2.6	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	1	ChemAxon
Refractivity	132.49 m³·mol⁻¹	ChemAxon
Polarizability	54.5 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]+	223.578	31661259
DarkChem	[M-H]-	212.139	31661259
DeepCCS	[M-2H]-	251.114	30932474
DeepCCS	[M+Na]+	226.167	30932474
AllCCS	[M+H]+	220.8	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.4	32859911
AllCCS	[M-H]-	225.4	32859911
AllCCS	[M+Na-2H]-	227.0	32859911
AllCCS	[M+HCOO]-	228.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin I	COC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O	4173.0	Standard polar	33892256
Physalin I	COC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O	3665.1	Standard non polar	33892256
Physalin I	COC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O	4529.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin I,1TMS,isomer #1	COC12CC=CC(=O)C1(C)C1CCC3(O[Si](C)(C)C)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O)C(=O)O5	4298.1	Semi standard non polar	33892256
Physalin I,1TMS,isomer #2	COC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C1CC2O[Si](C)(C)C)C(=O)O5	4238.6	Semi standard non polar	33892256
Physalin I,1TMS,isomer #3	COC12CC=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	4106.9	Semi standard non polar	33892256
Physalin I,2TMS,isomer #1	COC12CC=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	4198.4	Semi standard non polar	33892256
Physalin I,2TMS,isomer #2	COC12CC=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	4084.3	Semi standard non polar	33892256
Physalin I,2TMS,isomer #3	COC12CC=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	4016.6	Semi standard non polar	33892256
Physalin I,3TMS,isomer #1	COC12CC=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	3983.0	Semi standard non polar	33892256
Physalin I,3TMS,isomer #1	COC12CC=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	4051.9	Standard non polar	33892256
Physalin I,1TBDMS,isomer #1	COC12CC=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	4531.4	Semi standard non polar	33892256
Physalin I,1TBDMS,isomer #2	COC12CC=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	4466.6	Semi standard non polar	33892256
Physalin I,1TBDMS,isomer #3	COC12CC=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	4322.7	Semi standard non polar	33892256
Physalin I,2TBDMS,isomer #1	COC12CC=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	4661.6	Semi standard non polar	33892256
Physalin I,2TBDMS,isomer #2	COC12CC=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	4510.5	Semi standard non polar	33892256
Physalin I,2TBDMS,isomer #3	COC12CC=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	4449.6	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 I GC-MS (Non-derivatized) - 70eV, Positive	splash10-017i-9880080000-0a6c7c0047f2bfde3d30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (1 TMS) - 70eV, Positive	splash10-05tr-3690155000-a467aeb2d229fc91427c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS ("Physalin I,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin I 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 I 10V, Positive-QTOF	splash10-0a4i-0000090000-c7a8be885f6804eba8a4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 20V, Positive-QTOF	splash10-052f-0100090000-9072d668e39dfc84d4ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 40V, Positive-QTOF	splash10-0006-9211030000-1704f52a007ee3c02a16	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 10V, Negative-QTOF	splash10-0a4i-0000090000-2a477968c4ee8b33910d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 20V, Negative-QTOF	splash10-0bti-0000090000-6a2dbb4386961ca0af02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 40V, Negative-QTOF	splash10-00ks-1390830000-f8e1f835d17c5bd28677	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 10V, Negative-QTOF	splash10-0a4i-0000090000-cbd15b0067ded9545ba5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 20V, Negative-QTOF	splash10-0bvi-0000090000-0b2b9d837ffcf654ec9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 40V, Negative-QTOF	splash10-004i-0000190000-68f615eac642b4559809	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 10V, Positive-QTOF	splash10-0a4i-0000090000-6c66d7661c53533bb6f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 20V, Positive-QTOF	splash10-0a4i-0000390000-786e91910eace2d82a0b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin I 40V, Positive-QTOF	splash10-0a70-2375390000-438ada2974c928c1359b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB012792

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

131751562

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 I (HMDB0034402)

MOL for HMDB0034402 (Physalin I)

3D MOL for HMDB0034402 (Physalin I)

3D SDF for HMDB0034402 (Physalin I)

3D-SDF for HMDB0034402 (Physalin I)

PDB for HMDB0034402 (Physalin I)

3D PDB for HMDB0034402 (Physalin I)

SMILES for HMDB0034402 (Physalin I)

INCHI for HMDB0034402 (Physalin I)

Structure for HMDB0034402 (Physalin I)

3D Structure for HMDB0034402 (Physalin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra