Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:08:46 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034333

Secondary Accession Numbers

HMDB34333

Metabolite Identification

Common Name

Physalolactone

Description

Physalolactone is found in fruits. Physalolactone is a constituent of Physalis peruviana (Cape gooseberry)

Structure

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


  Mrv0541 02241219212D          

 37 41  0  0  0  0            999 V2000
   -3.6059   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -3.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -3.4276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    0.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.1231    0.0000 O   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
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 37  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
M  END

HMDB0034333
     RDKit          3D
Physalolactone
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.0153    1.6954   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250    0.7296   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.5535   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -1.0377   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -1.5077   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -2.7432   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -1.0139    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.2760   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.6803    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.1694    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.6705    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -0.0803    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.6022    1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -1.4364    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.7331    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -1.3538    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -2.6068   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8760    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.1790    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.1401    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -1.4646    2.0640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    0.6229    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    1.9074    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    0.8292    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039    1.6443    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.4644    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.5023   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -1.4036   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -2.2758   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.1914   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    0.6660   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.5466   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    0.4127   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.7405   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -0.4222   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.2386   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.2808   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980    1.3442   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    2.6579   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683    1.9576   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -0.4069   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911   -0.8646   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -2.0951   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.3774   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    2.3857   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.7900    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    2.5183    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1693    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    0.6194    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -2.1697    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -1.2938    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -2.7833    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -1.1114    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -3.1277    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -1.7737    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.0992    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.2094    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    0.9234    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    2.6209    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.3751   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    2.5827    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6466   -0.5376    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -2.4426   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.4008   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.7474   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    0.4641   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.5312   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    0.0978   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.3856   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    1.0562   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.6491   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.8151   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -1.9780   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.5940   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.6594    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    2.1761   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 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
  8 37  1  0
 37  2  1  0
 35 12  1  0
 35 16  1  0
 32 18  1  0
 30 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END


  Mrv0541 02241219212D          

 37 41  0  0  0  0            999 V2000
   -3.6059   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -3.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -3.4276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    0.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.1231    0.0000 O   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
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 37  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034333

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33-36H,8-13H2,1-5H3

> <INCHI_KEY>
XCJUXWOCLLPHII-UHFFFAOYSA-N

> <FORMULA>
C28H39ClO8

> <MOLECULAR_WEIGHT>
539.057

> <EXACT_MASS>
538.233345931

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20061608441555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-{8-chloro-6,7,11,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.967502909666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.854174213049646

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209889553495492

> <JCHEM_PKA_STRONGEST_BASIC>
-3.200135689470838

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
136.1804

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-{8-chloro-6,7,11,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034333
     RDKit          3D
Physalolactone
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.0153    1.6954   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250    0.7296   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.5535   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -1.0377   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -1.5077   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -2.7432   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -1.0139    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.2760   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.6803    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.1694    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.6705    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -0.0803    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.6022    1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -1.4364    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.7331    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -1.3538    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -2.6068   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8760    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.1790    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.1401    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -1.4646    2.0640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    0.6229    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    1.9074    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    0.8292    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039    1.6443    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.4644    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.5023   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -1.4036   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -2.2758   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.1914   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    0.6660   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.5466   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    0.4127   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.7405   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -0.4222   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.2386   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.2808   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980    1.3442   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    2.6579   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683    1.9576   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -0.4069   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911   -0.8646   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -2.0951   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.3774   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    2.3857   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.7900    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    2.5183    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1693    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    0.6194    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -2.1697    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -1.2938    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -2.7833    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -1.1114    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -3.1277    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -1.7737    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.0992    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.2094    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    0.9234    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    2.6209    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.3751   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    2.5827    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6466   -0.5376    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -2.4426   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.4008   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.7474   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    0.4641   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.5312   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    0.0978   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.3856   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    1.0562   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.6491   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.8151   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -1.9780   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.5940   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.6594    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    2.1761   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 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
  8 37  1  0
 37  2  1  0
 35 12  1  0
 35 16  1  0
 32 18  1  0
 30 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.731  -2.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.731  -4.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.397  -4.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.065  -4.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.065  -2.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.397  -1.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.730  -4.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.399  -4.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.399  -2.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.730  -1.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.069  -1.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.069  -0.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.399   0.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.730  -0.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.388  -2.246   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.286  -1.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.388   0.233   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.397  -6.398   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.065  -5.627   0.000  0.00  0.00           O+0
HETATM   20 Cl   UNK     0      -2.730  -6.398   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -4.065  -1.004   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.069  -3.315   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.069   1.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.388   1.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.051   2.547   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.725   2.547   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.062   1.775   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.397   2.547   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.397   4.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.062   4.855   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.725   4.087   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.388   3.318   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.931   0.233   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.731   4.855   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.062   6.398   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.731   1.775   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.397  -0.230   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    7   19                                             
CONECT    5    4    6   10   21                                             
CONECT    6    1    5   37                                                  
CONECT    7    4    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   22                                             
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   24   33                                             
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    7                                                            
CONECT   21    5                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   17   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   35                                                  
CONECT   31   26   30                                                       
CONECT   32   24                                                            
CONECT   33   17                                                            
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   28                                                            
CONECT   37    6                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0034333
HETATM    1  C1  UNL     1       7.015   1.695  -0.708  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.925   0.730  -0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.221  -0.553  -0.472  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.586  -1.038  -0.830  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.157  -1.508  -0.182  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.395  -2.743  -0.232  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.920  -1.014   0.138  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.463   0.276  -0.211  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.397   0.680   0.726  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.108   2.169   0.490  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.015   0.671   2.013  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.181  -0.080   0.859  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.401   0.602   1.839  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.372  -1.436   1.569  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.110  -1.733   1.803  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.723  -1.354   0.472  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.807  -2.607  -0.205  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.110  -0.876   0.549  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.480   0.179   1.521  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.024   0.140   1.597  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -4.532  -1.465   2.064  1.00  0.00          CL  
HETATM   22  C16 UNL     1      -4.519   0.623   0.275  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.927   1.907   0.098  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.992   0.829   0.184  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.404   1.644   1.242  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.693  -0.464   0.229  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.171  -1.502  -0.384  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.917  -1.404  -1.104  1.00  0.00           C  
HETATM   29  O8  UNL     1      -4.510  -2.276  -1.889  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.057  -0.191  -0.900  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.285   0.666  -2.154  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.587  -0.547  -0.854  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.709   0.413  -1.560  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.417   0.740  -0.899  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.260  -0.422  -0.215  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.866  -1.239  -1.357  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.616   1.281  -0.063  1.00  0.00           C  
HETATM   38  H1  UNL     1       7.998   1.344  -0.391  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.831   2.658  -0.166  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.968   1.958  -1.788  1.00  0.00           H  
HETATM   41  H4  UNL     1       7.952  -0.407  -1.690  1.00  0.00           H  
HETATM   42  H5  UNL     1       8.291  -0.865  -0.008  1.00  0.00           H  
HETATM   43  H6  UNL     1       7.544  -2.095  -1.097  1.00  0.00           H  
HETATM   44  H7  UNL     1       3.142   0.377  -1.249  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.857   2.386  -0.553  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.982   2.790   0.849  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.261   2.518   1.119  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.541  -0.169   2.051  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.910   0.619   2.674  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.877  -2.170   0.965  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.904  -1.294   2.526  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.269  -2.783   2.085  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.410  -1.111   2.642  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.448  -3.128   0.329  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.743  -1.774   0.840  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.163  -0.099   2.539  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.267   1.209   1.247  1.00  0.00           H  
HETATM   58  H21 UNL     1      -4.275   0.923   2.350  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.571   2.621   0.321  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.202   1.375  -0.762  1.00  0.00           H  
HETATM   61  H24 UNL     1      -6.509   2.583   0.976  1.00  0.00           H  
HETATM   62  H25 UNL     1      -7.647  -0.538   0.778  1.00  0.00           H  
HETATM   63  H26 UNL     1      -6.681  -2.443  -0.351  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.554   0.401  -2.928  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.265   1.747  -1.909  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.288   0.464  -2.562  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.515  -1.531  -1.410  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.561   0.098  -2.635  1.00  0.00           H  
HETATM   69  H32 UNL     1      -2.277   1.386  -1.656  1.00  0.00           H  
HETATM   70  H33 UNL     1       0.270   1.056  -1.745  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.480   1.649  -0.272  1.00  0.00           H  
HETATM   72  H35 UNL     1      -0.008  -1.815  -1.769  1.00  0.00           H  
HETATM   73  H36 UNL     1       1.588  -1.978  -1.039  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.177  -0.594  -2.200  1.00  0.00           H  
HETATM   75  H38 UNL     1       4.672   1.659   0.977  1.00  0.00           H  
HETATM   76  H39 UNL     1       4.439   2.176  -0.705  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   37
CONECT    3    4    5
CONECT    4   41   42   43
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   37   44
CONECT    9   10   11   12
CONECT   10   45   46   47
CONECT   11   48
CONECT   12   13   14   35
CONECT   13   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   18   35
CONECT   17   54
CONECT   18   19   32   55
CONECT   19   20   56   57
CONECT   20   21   22   58
CONECT   22   23   24   30
CONECT   23   59
CONECT   24   25   26   60
CONECT   25   61
CONECT   26   27   27   62
CONECT   27   28   63
CONECT   28   29   29   30
CONECT   30   31   32
CONECT   31   64   65   66
CONECT   32   33   67
CONECT   33   34   68   69
CONECT   34   35   70   71
CONECT   35   36
CONECT   36   72   73   74
CONECT   37   75   76
END

HMDB0034333
     RDKit          3D
Physalolactone
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.0153    1.6954   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250    0.7296   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.5535   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -1.0377   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -1.5077   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -2.7432   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -1.0139    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.2760   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.6803    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.1694    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.6705    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -0.0803    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.6022    1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -1.4364    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.7331    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -1.3538    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -2.6068   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8760    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.1790    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.1401    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -1.4646    2.0640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    0.6229    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    1.9074    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    0.8292    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039    1.6443    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.4644    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.5023   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -1.4036   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -2.2758   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.1914   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    0.6660   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.5466   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    0.4127   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.7405   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -0.4222   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.2386   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.2808   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980    1.3442   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    2.6579   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683    1.9576   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -0.4069   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911   -0.8646   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -2.0951   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.3774   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    2.3857   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.7900    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    2.5183    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1693    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    0.6194    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -2.1697    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -1.2938    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -2.7833    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -1.1114    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -3.1277    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -1.7737    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.0992    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.2094    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    0.9234    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    2.6209    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.3751   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    2.5827    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6466   -0.5376    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -2.4426   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.4008   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.7474   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    0.4641   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.5312   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    0.0978   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.3856   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    1.0562   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.6491   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.8151   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -1.9780   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.5940   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.6594    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    2.1761   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 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
  8 37  1  0
 37  2  1  0
 35 12  1  0
 35 16  1  0
 32 18  1  0
 30 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cytidine 5'-triphosphoric acid	Generator
6a-chloro-4b,5,14,17b,20S-Pentahydroxy-1-oxo-5b,22R-witha-2,24-dienolide	HMDB

Chemical Formula

C₂₈H₃₉ClO₈

Average Molecular Weight

539.057

Monoisotopic Molecular Weight

538.233345931

IUPAC Name

6-(1-{8-chloro-6,7,11,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

6-(1-{8-chloro-6,7,11,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one

CAS Registry Number

71339-25-8

SMILES

CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33-36H,8-13H2,1-5H3

InChI Key

XCJUXWOCLLPHII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside triphosphates. These are pyrimidine ribobucleotides with triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside triphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside triphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Amine
Alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034333)
Cell membrane (HMDB: HMDB0034333)

Biofluid or Excreta

Urine (HMDB: HMDB0034333)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034333)

Cellular substructure

Extracellular (HMDB: HMDB0034333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034333)

Source

Endogenous

Endogenous (HMDB: HMDB0034333)

Plant

Plant (HMDB: HMDB0034333)

Animal

Animal (HMDB: HMDB0034333)

Exogenous

Food

Food (HMDB: HMDB0034333)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034333)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034333)

Cellular process

Cell signaling (HMDB: HMDB0034333)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034333)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034333)

Nutrient

Nutrient (HMDB: HMDB0034333)

Molecular messenger

Signaling molecule (HMDB: HMDB0034333)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034333)

Emulsifier (HMDB: HMDB0034333)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 228 °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	0.21 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.97	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.18 m³·mol⁻¹	ChemAxon
Polarizability	56.2 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
DeepCCS	[M-2H]-	252.756	30932474
DeepCCS	[M+Na]+	228.179	30932474
AllCCS	[M+H]+	220.9	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	229.0	32859911
AllCCS	[M+HCOO]-	231.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalolactone	CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C	4367.5	Standard polar	33892256
Physalolactone	CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C	3905.9	Standard non polar	33892256
Physalolactone	CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C	4435.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalolactone,1TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4501.1	Semi standard non polar	33892256
Physalolactone,1TMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4516.7	Semi standard non polar	33892256
Physalolactone,1TMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4507.6	Semi standard non polar	33892256
Physalolactone,1TMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4492.5	Semi standard non polar	33892256
Physalolactone,1TMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4516.0	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4502.0	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #10	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4445.4	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4475.2	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4423.3	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4465.0	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4482.3	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #6	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4435.5	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #7	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4478.4	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #8	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4405.1	Semi standard non polar	33892256
Physalolactone,2TMS,isomer #9	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4444.8	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4433.3	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #10	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4297.1	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4347.3	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4411.4	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4308.5	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4355.1	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #6	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4338.9	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #7	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4301.6	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #8	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4354.0	Semi standard non polar	33892256
Physalolactone,3TMS,isomer #9	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4341.9	Semi standard non polar	33892256
Physalolactone,4TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4231.9	Semi standard non polar	33892256
Physalolactone,4TMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4278.8	Semi standard non polar	33892256
Physalolactone,4TMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4272.6	Semi standard non polar	33892256
Physalolactone,4TMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4219.6	Semi standard non polar	33892256
Physalolactone,4TMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4203.7	Semi standard non polar	33892256
Physalolactone,5TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4159.0	Semi standard non polar	33892256
Physalolactone,1TBDMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4734.4	Semi standard non polar	33892256
Physalolactone,1TBDMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4746.3	Semi standard non polar	33892256
Physalolactone,1TBDMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4731.6	Semi standard non polar	33892256
Physalolactone,1TBDMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4705.8	Semi standard non polar	33892256
Physalolactone,1TBDMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4752.4	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4973.3	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #10	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4904.2	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4932.9	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4879.1	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4923.7	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4937.1	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #6	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4892.0	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #7	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4937.4	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #8	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4866.1	Semi standard non polar	33892256
Physalolactone,2TBDMS,isomer #9	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4907.9	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	5124.4	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #10	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4998.7	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	5046.8	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	5110.9	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4999.1	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	5065.3	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #6	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	5041.2	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #7	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4987.3	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #8	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	5060.1	Semi standard non polar	33892256
Physalolactone,3TBDMS,isomer #9	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	5035.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-5449420000-11833ebe314b31f411c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (2 TMS) - 70eV, Positive	splash10-0ap0-9310617000-11a44115afccf708c3f5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-13	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 10V, Positive-QTOF	splash10-00dr-0002290000-d138c9e9359299d35f0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 20V, Positive-QTOF	splash10-0uxr-9105660000-c6f69ea71afd799ec17e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 40V, Positive-QTOF	splash10-0udi-4039000000-e8a6409779fe0ea75888	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 10V, Negative-QTOF	splash10-000i-0102690000-6c7e4e24b92811070998	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 20V, Negative-QTOF	splash10-014i-1906120000-86b97e85e1a1fee3b871	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 40V, Negative-QTOF	splash10-014i-9303100000-e5073616d2b7f4fe6da9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 10V, Positive-QTOF	splash10-0079-0000090000-9dbf1848ead90b0d17cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 20V, Positive-QTOF	splash10-009t-9107630000-d93c7d5f49c84eaeb50a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 40V, Positive-QTOF	splash10-0f92-6398000000-b263cefb31d0781e6312	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 10V, Negative-QTOF	splash10-000i-0002390000-4ea06d3f254c31cf579d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 20V, Negative-QTOF	splash10-00os-2009220000-0b1ebfa18d2dd87668e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone 40V, Negative-QTOF	splash10-0fr7-9402000000-d7aa362e3a949aa06d31	2021-09-24	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

FDB012833

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

593

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 Physalolactone (HMDB0034333)

MOL for HMDB0034333 (Physalolactone)

3D MOL for HMDB0034333 (Physalolactone)

3D SDF for HMDB0034333 (Physalolactone)

3D-SDF for HMDB0034333 (Physalolactone)

PDB for HMDB0034333 (Physalolactone)

3D PDB for HMDB0034333 (Physalolactone)

SMILES for HMDB0034333 (Physalolactone)

INCHI for HMDB0034333 (Physalolactone)

Structure for HMDB0034333 (Physalolactone)

3D Structure for HMDB0034333 (Physalolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra