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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:59:49 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034200

Secondary Accession Numbers

HMDB34200

Metabolite Identification

Common Name

Physalolactone B

Description

Physalolactone B belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review a significant number of articles have been published on Physalolactone B.

Structure

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

  Mrv0541 05061307392D          

 36 40  0  0  0  0            999 V2000
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    3.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18  3  1  0  0  0  0
 19  7  2  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 27 17  1  0  0  0  0
 28  4  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33 27  2  0  0  0  0
 34 30  1  0  0  0  0
 35 18  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  1  0  0  0  0
M  END

HMDB0034200
     RDKit          3D
Physalolactone B
 80 84  0  0  0  0  0  0  0  0999 V2000
    3.3779   -2.9796    2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -1.7319    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -0.6610    2.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.6568    0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -0.4593    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.5905   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    0.4698   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    1.5254   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    1.0378   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.1945   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    2.3270   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.5699   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.3868    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    1.4058    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.6502    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.0239    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.2541    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.7681   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -2.1241    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -1.0854   -1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -0.0017    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -0.8685   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -0.5651    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -1.1054   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.1278    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897    0.3937    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.6665    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    1.3478    3.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    0.4104    1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    0.8403   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.9593   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.4148   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.3775   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    0.0635   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.0643   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.1555   -2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -3.8939    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.0863    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -3.0116    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.3405    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.5453    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -1.6134   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    0.0132   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    2.1963   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    2.0311   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.3554   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.2133   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    3.4771   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    2.9386   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.4314    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    2.4629    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.3545    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.1190    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6058    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -0.9970    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.1448    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.0216    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -2.9341   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.4437    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -1.6389   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.9315   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.9338   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -0.6887   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759   -2.1166    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587   -1.1126   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4101   -0.4441    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    0.4545    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4246   -0.4082    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983    1.4083    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    2.7695   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    2.4136   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.6714   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.3010   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.2345   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.4559   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.3440   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792   -1.7694   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -0.6982   -3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
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 27 28  2  0
 27 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  5  1  0
 35 10  1  0
 34 13  1  0
 30 14  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
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 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
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 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END

  Mrv0541 05061307392D          

 36 40  0  0  0  0            999 V2000
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7433    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    3.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16  1  1  0  0  0  0
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 17  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18  3  1  0  0  0  0
 19  7  2  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 27 17  1  0  0  0  0
 28  4  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33 27  2  0  0  0  0
 34 30  1  0  0  0  0
 35 18  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034200

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3

> <INCHI_KEY>
ANGCIHCSPJLGME-UHFFFAOYSA-N

> <FORMULA>
C30H44O6

> <MOLECULAR_WEIGHT>
500.6668

> <EXACT_MASS>
500.31378914

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.81183930523356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.7875773833333324

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.129500699263478

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.762305300485597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7508940283269236

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
137.6405

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034200
     RDKit          3D
Physalolactone B
 80 84  0  0  0  0  0  0  0  0999 V2000
    3.3779   -2.9796    2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -1.7319    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -0.6610    2.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.6568    0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -0.4593    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.5905   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    0.4698   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    1.5254   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    1.0378   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.1945   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    2.3270   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.5699   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.3868    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    1.4058    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.6502    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.0239    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.2541    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.7681   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -2.1241    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -1.0854   -1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -0.0017    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -0.8685   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -0.5651    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -1.1054   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.1278    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897    0.3937    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.6665    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    1.3478    3.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    0.4104    1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    0.8403   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.9593   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.4148   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.3775   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    0.0635   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.0643   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.1555   -2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -3.8939    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.0863    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -3.0116    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.3405    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.5453    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -1.6134   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    0.0132   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    2.1963   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    2.0311   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.3554   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.2133   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    3.4771   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    2.9386   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.4314    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    2.4629    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.3545    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.1190    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6058    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -0.9970    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.1448    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.0216    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -2.9341   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.4437    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -1.6389   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.9315   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.9338   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -0.6887   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759   -2.1166    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587   -1.1126   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4101   -0.4441    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    0.4545    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4246   -0.4082    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983    1.4083    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    2.7695   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    2.4136   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.6714   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.3010   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.2345   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.4559   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.3440   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -0.7105    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.8844   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -1.7694   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -0.6982   -3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  5  1  0
 35 10  1  0
 34 13  1  0
 30 14  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.663   7.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.129   4.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.098   2.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.298   5.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.717   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.387   4.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.827   4.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.192   6.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.911   6.293   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.612   8.305   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.666   3.965   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.247   5.662   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8   19                                                       
CONECT    8    7   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   24                                                       
CONECT   11   12   23                                                       
CONECT   12   11   28                                                       
CONECT   13   16   26                                                       
CONECT   14   19   20                                                       
CONECT   15   20   25                                                       
CONECT   16    1   13   17                                                  
CONECT   17    2   16   27                                                  
CONECT   18    3   31   35                                                  
CONECT   19    7   14   29                                                  
CONECT   20   14   15   32                                                  
CONECT   21    8   22   23                                                  
CONECT   22    9   21   28                                                  
CONECT   23   11   21   29                                                  
CONECT   24   10   28   30                                                  
CONECT   25   15   29   35                                                  
CONECT   26   13   30   36                                                  
CONECT   27   17   33   36                                                  
CONECT   28    4   12   22   24                                             
CONECT   29    5   19   23   25                                             
CONECT   30    6   24   26   34                                             
CONECT   31   18                                                            
CONECT   32   20                                                            
CONECT   33   27                                                            
CONECT   34   30                                                            
CONECT   35   18   25                                                       
CONECT   36   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0034200
HETATM    1  C1  UNL     1       3.378  -2.980   2.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.785  -1.732   2.068  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.828  -0.661   2.738  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.129  -1.657   0.729  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.514  -0.459   0.105  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.912  -0.590  -0.374  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.442   0.470  -1.264  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.048   1.525  -0.573  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.459   1.038  -2.265  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.127   1.194  -1.569  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.533   2.327  -1.459  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.226   2.570  -0.791  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.778   1.387   0.014  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.363   1.406   0.440  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.253   0.650   1.738  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.079  -0.024   1.702  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.310  -0.254   0.231  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.626  -0.768  -0.130  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.780  -2.124   0.593  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.666  -1.085  -1.487  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.856  -0.002   0.179  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.043  -0.869  -0.268  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.273  -0.565   0.456  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.548  -1.105  -0.133  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.398   0.128   1.564  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.690   0.394   2.242  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.183   0.667   2.154  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.136   1.348   3.209  1.00  0.00           O  
HETATM   29  O6  UNL     1      -3.999   0.410   1.508  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.652   0.840  -0.519  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.619   1.959  -0.948  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.017   0.415  -1.826  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.245  -0.377  -1.683  1.00  0.00           C  
HETATM   34  C28 UNL     1       2.166   0.064  -0.604  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.578  -0.064  -1.018  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.659  -1.156  -2.100  1.00  0.00           C  
HETATM   37  H1  UNL     1       3.806  -3.894   2.255  1.00  0.00           H  
HETATM   38  H2  UNL     1       2.261  -3.086   2.812  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.737  -3.012   3.794  1.00  0.00           H  
HETATM   40  H4  UNL     1       4.481   0.340   0.870  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.558  -0.545   0.566  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.175  -1.613  -0.769  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.271   0.013  -1.880  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.352   2.196  -0.399  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.811   2.031  -2.570  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.389   0.355  -3.112  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.020   3.213  -1.896  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.409   3.477  -0.135  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.502   2.939  -1.538  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.395   1.431   0.966  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.065   2.463   0.666  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.359   1.355   2.590  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.024  -0.119   1.882  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.790   0.606   2.205  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.024  -0.997   2.269  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.614  -1.145   0.036  1.00  0.00           H  
HETATM   57  H21 UNL     1      -3.504  -2.022   1.452  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.065  -2.934  -0.089  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.830  -2.444   1.072  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.467  -1.639  -1.703  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.975   0.931  -0.411  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.835  -1.934  -0.188  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.257  -0.689  -1.364  1.00  0.00           H  
HETATM   64  H28 UNL     1      -7.776  -2.117   0.232  1.00  0.00           H  
HETATM   65  H29 UNL     1      -7.459  -1.113  -1.243  1.00  0.00           H  
HETATM   66  H30 UNL     1      -8.410  -0.444   0.092  1.00  0.00           H  
HETATM   67  H31 UNL     1      -7.473   0.455   3.349  1.00  0.00           H  
HETATM   68  H32 UNL     1      -8.425  -0.408   2.130  1.00  0.00           H  
HETATM   69  H33 UNL     1      -8.098   1.408   1.990  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.927   2.770  -1.340  1.00  0.00           H  
HETATM   71  H35 UNL     1      -2.130   2.414  -0.110  1.00  0.00           H  
HETATM   72  H36 UNL     1      -2.201   1.671  -1.822  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.098   1.301  -2.517  1.00  0.00           H  
HETATM   74  H38 UNL     1      -0.729  -0.235  -2.401  1.00  0.00           H  
HETATM   75  H39 UNL     1       0.923  -1.456  -1.562  1.00  0.00           H  
HETATM   76  H40 UNL     1       1.707  -0.344  -2.703  1.00  0.00           H  
HETATM   77  H41 UNL     1       2.042  -0.710   0.225  1.00  0.00           H  
HETATM   78  H42 UNL     1       2.831  -1.884  -2.025  1.00  0.00           H  
HETATM   79  H43 UNL     1       4.579  -1.769  -1.979  1.00  0.00           H  
HETATM   80  H44 UNL     1       3.645  -0.698  -3.096  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44
CONECT    9   10   45   46
CONECT   10   11   11   35
CONECT   11   12   47
CONECT   12   13   48   49
CONECT   13   14   34   50
CONECT   14   15   30   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   30   56
CONECT   18   19   20   21
CONECT   19   57   58   59
CONECT   20   60
CONECT   21   22   29   61
CONECT   22   23   62   63
CONECT   23   24   25   25
CONECT   24   64   65   66
CONECT   25   26   27
CONECT   26   67   68   69
CONECT   27   28   28   29
CONECT   30   31   32
CONECT   31   70   71   72
CONECT   32   33   73   74
CONECT   33   34   75   76
CONECT   34   35   77
CONECT   35   36
CONECT   36   78   79   80
END

HMDB0034200
     RDKit          3D
Physalolactone B
 80 84  0  0  0  0  0  0  0  0999 V2000
    3.3779   -2.9796    2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -1.7319    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -0.6610    2.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.6568    0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -0.4593    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.5905   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    0.4698   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    1.5254   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    1.0378   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.1945   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    2.3270   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.5699   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.3868    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    1.4058    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.6502    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.0239    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.2541    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.7681   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -2.1241    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -1.0854   -1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -0.0017    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -0.8685   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -0.5651    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -1.1054   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.1278    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6897    0.3937    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.6665    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    1.3478    3.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    0.4104    1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    0.8403   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.9593   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.4148   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.3775   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    0.0635   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.0643   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.1555   -2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -3.8939    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.0863    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -3.0116    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.3405    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.5453    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -1.6134   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    0.0132   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    2.1963   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    2.0311   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.3554   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.2133   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    3.4771   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    2.9386   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.4314    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    2.4629    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.3545    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.1190    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6058    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -0.9970    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.1448    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.0216    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -2.9341   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.4437    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -1.6389   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.9315   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.9338   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -0.6887   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759   -2.1166    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587   -1.1126   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4101   -0.4441    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    0.4545    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4246   -0.4082    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983    1.4083    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    2.7695   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    2.4136   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.6714   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.3010   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.2345   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.4559   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.3440   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -0.7105    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.8844   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -1.7694   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -0.6982   -3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  5  1  0
 35 10  1  0
 34 13  1  0
 30 14  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₆

Average Molecular Weight

500.6668

Monoisotopic Molecular Weight

500.31378914

IUPAC Name

14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

Traditional Name

14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

CAS Registry Number

78916-78-6

SMILES

CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C

InChI Identifier

InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3

InChI Key

ANGCIHCSPJLGME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Steroid ester
20-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Dihydropyranone
Dicarboxylic acid or derivatives
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034200)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034200)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034200)

Source

Endogenous

Endogenous (HMDB: HMDB0034200)

Plant

Plant (HMDB: HMDB0034200)

Animal

Animal (HMDB: HMDB0034200)

Exogenous

Food

Food (HMDB: HMDB0034200)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034200)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034200)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034200)

Lipid metabolism pathway (HMDB: HMDB0034200)

Cellular process

Cell signaling (HMDB: HMDB0034200)

Biochemical process

Lipid transport (HMDB: HMDB0034200)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034200)

Molecular messenger

Signaling molecule (HMDB: HMDB0034200)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034200)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	252 - 254 °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	0.004 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.79	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.64 m³·mol⁻¹	ChemAxon
Polarizability	56.81 Å³	ChemAxon
Number of Rings	5	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]+	215.08	31661259
DarkChem	[M-H]-	206.204	31661259
DeepCCS	[M-2H]-	256.087	30932474
DeepCCS	[M+Na]+	231.928	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.5	32859911
AllCCS	[M+Na]+	222.9	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	222.4	32859911
AllCCS	[M+HCOO]-	225.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalolactone B	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C	3877.8	Standard polar	33892256
Physalolactone B	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C	3519.7	Standard non polar	33892256
Physalolactone B	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C	4179.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalolactone B,1TMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C	4012.2	Semi standard non polar	33892256
Physalolactone B,1TMS,isomer #2	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C	4022.9	Semi standard non polar	33892256
Physalolactone B,2TMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C	4009.7	Semi standard non polar	33892256
Physalolactone B,1TBDMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C	4226.4	Semi standard non polar	33892256
Physalolactone B,1TBDMS,isomer #2	CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C(C)(C)C)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C	4246.1	Semi standard non polar	33892256
Physalolactone B,2TBDMS,isomer #1	CC(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2=CCC3C4CCC(C(C)(O[Si](C)(C)C(C)(C)C)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C	4451.4	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 - Physalolactone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1009500000-cd9bf1a1e2af3848b0fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B GC-MS (2 TMS) - 70eV, Positive	splash10-056r-4014988000-f55f18dbf76e3e76fe8a	2017-10-06	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 - Physalolactone B 10V, Positive-QTOF	splash10-0f89-0001920000-0e1b2c7b1ae5fafc3442	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 20V, Positive-QTOF	splash10-014l-4106900000-0624d3853578cea7f745	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 40V, Positive-QTOF	splash10-0gb9-3039300000-6c97017fac625aae16a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 10V, Negative-QTOF	splash10-052b-0000900000-2879d0cc213f18a1fbe2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 20V, Negative-QTOF	splash10-0ce9-3526900000-0a156a22058553728722	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 40V, Negative-QTOF	splash10-03xr-9401100000-fa76c96298839c97ffbb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 10V, Positive-QTOF	splash10-0udi-0006590000-08a25aa6e7c5f3037ed6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 20V, Positive-QTOF	splash10-0g6v-2139710000-30ab556d40d66c437ca4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 40V, Positive-QTOF	splash10-017m-1439400000-585fbaaa7b74cb5324d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 10V, Negative-QTOF	splash10-0002-1000900000-acbe3f7bd8b764ba10df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 40V, Negative-QTOF	splash10-0a4l-9001200000-ee942a2a1ce8a07edf5f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB012498

KNApSAcK ID

Not Available

Chemspider ID

26503394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462649

PDB ID

Not Available

ChEBI ID

168104

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 Physalolactone B (HMDB0034200)

MOL for HMDB0034200 (Physalolactone B)

3D MOL for HMDB0034200 (Physalolactone B)

3D SDF for HMDB0034200 (Physalolactone B)

3D-SDF for HMDB0034200 (Physalolactone B)

PDB for HMDB0034200 (Physalolactone B)

3D PDB for HMDB0034200 (Physalolactone B)

SMILES for HMDB0034200 (Physalolactone B)

INCHI for HMDB0034200 (Physalolactone B)

Structure for HMDB0034200 (Physalolactone B)

3D Structure for HMDB0034200 (Physalolactone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra