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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:34:42 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039200

Secondary Accession Numbers

HMDB39200

Metabolite Identification

Common Name

Punicacortein A

Description

Punicacortein A belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Punicacortein A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, punicacortein a is found, on average, in the highest concentration in pomegranates. punicacortein a has also been detected, but not quantified in, fruits. This could make punicacortein a a potential biomarker for the consumption of these foods. Punicacortein A is an ellagitannin, a polyphenol compound.

Structure

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


  Mrv0541 09121200342D          

 45 49  0  0  0  0            999 V2000
   -1.5675   -0.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    3.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    2.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -2.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -1.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -3.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

HMDB0039200
     RDKit          3D
Punicacortein A
 67 71  0  0  0  0  0  0  0  0999 V2000
    2.9267    0.8751    1.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.5869    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    0.3736   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.4902   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.6891   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    1.3141   -2.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.6841   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.9132   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.0547   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.0426   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.8488   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    1.7913   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    1.0823   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    2.0882   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    2.4388   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    3.4623   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    1.8054   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4170    2.1582   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466    0.7881   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    0.2078   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.4640   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -0.6620    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.4836    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    0.3692    2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -1.1278    2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -1.0155    3.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.9685    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.6565    3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -2.1215    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.5293   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -1.7653   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -1.4751   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.6222   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -1.9143   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.7655    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.6657    1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.4897    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.7135    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.6331    2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069    0.8689    4.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943    0.3238    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    0.2501    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517    0.0917    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.2201   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.1773    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.7432    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.6982   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    2.6242   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.4851   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.6293   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -2.5791   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -1.6121   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    2.7013   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    3.9575   -3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    2.8872   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599    0.4891   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.4861    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -0.4635    4.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.5420    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.9828   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -3.7951    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -3.5426    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    0.9633    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    0.8154    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.0155    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -0.4075   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -0.0065   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 34  9  1  0
 45 37  1  0
 21 13  1  0
 30 22  1  0
 35 29  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 14 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 24 57  1  0
 26 58  1  0
 28 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END


  Mrv0541 09121200342D          

 45 49  0  0  0  0            999 V2000
   -1.5675   -0.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    3.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0213    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -2.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -1.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -3.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039200

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2

> <INCHI_KEY>
TXPZOUVETLGUPE-UHFFFAOYSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.4528

> <EXACT_MASS>
634.0806139

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.51331457968057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.10876671966666678

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.896596884582953

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.37302559297596

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3562552153385115

> <JCHEM_POLAR_SURFACE_AREA>
321.65999999999997

> <JCHEM_REFRACTIVITY>
143.00069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039200
     RDKit          3D
Punicacortein A
 67 71  0  0  0  0  0  0  0  0999 V2000
    2.9267    0.8751    1.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.5869    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    0.3736   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.4902   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.6891   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    1.3141   -2.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.6841   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.9132   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.0547   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.0426   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.8488   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    1.7913   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    1.0823   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    2.0882   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    2.4388   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    3.4623   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    1.8054   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4170    2.1582   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466    0.7881   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    0.2078   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.4640   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -0.6620    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.4836    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    0.3692    2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -1.1278    2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -1.0155    3.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.9685    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.6565    3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -2.1215    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.5293   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -1.7653   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -1.4751   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.6222   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -1.9143   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.7655    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.6657    1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.4897    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.7135    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.6331    2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069    0.8689    4.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943    0.3238    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    0.2501    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517    0.0917    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.2201   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.1773    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.7432    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.6982   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    2.6242   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.4851   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.6293   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -2.5791   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -1.6121   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    2.7013   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    3.9575   -3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    2.8872   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599    0.4891   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.4861    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -0.4635    4.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.5420    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.9828   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -3.7951    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -3.5426    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    0.9633    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    0.8154    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.0155    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -0.4075   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -0.0065   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 34  9  1  0
 45 37  1  0
 21 13  1  0
 30 22  1  0
 35 29  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 14 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 24 57  1  0
 26 58  1  0
 28 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0      -2.926  -0.192   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.926  -1.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.386   0.116   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.386  -1.424   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -6.083   7.122   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.313   5.736   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.773   5.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080   4.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   4.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   3.118   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.769   3.118   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   4.504   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.003   4.504   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.773   7.353   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.770   7.199   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.770   5.736   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.769   5.736   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.540   7.122   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.853   4.504   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.083   4.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.313   3.118   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.773   3.118   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.773   1.347   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.545   1.347   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.313  -5.120   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.853  -5.120   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.082  -7.353   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.543  -6.429   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.003  -6.429   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.310  -5.120   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.003  -3.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.543  -3.811   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.082  -2.887   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.618  -0.654   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.232  -1.424   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.769   0.116   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.769   1.655   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.770   1.655   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.079   2.425   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.387  -4.658   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.386  -4.042   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.386  -2.964   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.769  -2.964   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.769  -5.120   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.847  -6.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3   23                                                       
CONECT    5    6                                                            
CONECT    6    5    7   20                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15   16                                                            
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    6   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22    8   21   23                                                  
CONECT   23    4   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   28   32                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   25   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   25   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   11   34   36                                                  
CONECT   36    3   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   10   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42                                                       
CONECT   42    2   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   30   43   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0039200
HETATM    1  O1  UNL     1       2.927   0.875   1.766  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.740   0.587   0.856  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.214   0.374  -0.403  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.768   0.490  -0.615  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.734   1.689  -1.630  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.539   1.314  -2.719  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.365  -0.684  -1.384  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.918  -1.913  -0.857  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.079  -1.055  -1.472  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.000  -0.043  -1.783  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.915   0.849  -1.324  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.335   1.791  -0.580  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.353   1.082  -1.412  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.786   2.088  -2.299  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.100   2.439  -2.478  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.451   3.462  -3.392  1.00  0.00           O  
HETATM   17  C10 UNL     1      -6.089   1.805  -1.776  1.00  0.00           C  
HETATM   18  O8  UNL     1      -7.417   2.158  -1.957  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.747   0.788  -0.866  1.00  0.00           C  
HETATM   20  O9  UNL     1      -6.811   0.208  -0.204  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.451   0.464  -0.711  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.113  -0.662   0.261  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.396  -0.484   1.574  1.00  0.00           C  
HETATM   24  O10 UNL     1      -5.430   0.369   2.008  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.690  -1.128   2.585  1.00  0.00           C  
HETATM   26  O11 UNL     1      -3.907  -1.015   3.917  1.00  0.00           O  
HETATM   27  C16 UNL     1      -2.659  -1.968   2.168  1.00  0.00           C  
HETATM   28  O12 UNL     1      -1.876  -2.657   3.095  1.00  0.00           O  
HETATM   29  C17 UNL     1      -2.412  -2.122   0.836  1.00  0.00           C  
HETATM   30  C18 UNL     1      -3.094  -1.529  -0.183  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.791  -1.765  -1.563  1.00  0.00           C  
HETATM   32  O13 UNL     1      -3.211  -1.475  -2.737  1.00  0.00           O  
HETATM   33  O14 UNL     1      -1.663  -2.622  -1.529  1.00  0.00           O  
HETATM   34  C20 UNL     1      -0.678  -1.914  -0.567  1.00  0.00           C  
HETATM   35  C21 UNL     1      -0.983  -2.765   0.549  1.00  0.00           C  
HETATM   36  O15 UNL     1      -0.220  -2.666   1.673  1.00  0.00           O  
HETATM   37  C22 UNL     1       5.167   0.490   1.148  1.00  0.00           C  
HETATM   38  C23 UNL     1       5.634   0.714   2.424  1.00  0.00           C  
HETATM   39  C24 UNL     1       6.976   0.633   2.750  1.00  0.00           C  
HETATM   40  O16 UNL     1       7.407   0.869   4.063  1.00  0.00           O  
HETATM   41  C25 UNL     1       7.894   0.324   1.798  1.00  0.00           C  
HETATM   42  O17 UNL     1       9.231   0.250   2.151  1.00  0.00           O  
HETATM   43  C26 UNL     1       7.452   0.092   0.495  1.00  0.00           C  
HETATM   44  O18 UNL     1       8.403  -0.220  -0.451  1.00  0.00           O  
HETATM   45  C27 UNL     1       6.103   0.177   0.190  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.297   0.743   0.310  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.720   1.698  -2.037  1.00  0.00           H  
HETATM   48  H3  UNL     1       1.973   2.624  -1.166  1.00  0.00           H  
HETATM   49  H4  UNL     1       3.492   1.485  -2.524  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.793  -0.629  -2.395  1.00  0.00           H  
HETATM   51  H6  UNL     1       1.659  -2.579  -1.552  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.048  -1.612  -2.530  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.102   2.701  -2.923  1.00  0.00           H  
HETATM   54  H9  UNL     1      -4.760   3.958  -3.931  1.00  0.00           H  
HETATM   55  H10 UNL     1      -7.629   2.887  -2.614  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.760   0.489  -0.358  1.00  0.00           H  
HETATM   57  H12 UNL     1      -5.622   0.486   2.978  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.596  -0.463   4.382  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.061  -2.542   4.079  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.318  -0.983  -0.046  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.245  -3.795   0.307  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.183  -3.543   1.893  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.898   0.963   3.196  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.381   0.815   4.321  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.930   0.016   1.430  1.00  0.00           H  
HETATM   66  H21 UNL     1       8.210  -0.407  -1.417  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.792  -0.006  -0.820  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5    7   46
CONECT    5    6   47   48
CONECT    6   49
CONECT    7    8    9   50
CONECT    8   51
CONECT    9   10   34   52
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   53
CONECT   15   16   17   17
CONECT   16   54
CONECT   17   18   19
CONECT   18   55
CONECT   19   20   21   21
CONECT   20   56
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24   25
CONECT   24   57
CONECT   25   26   27   27
CONECT   26   58
CONECT   27   28   29
CONECT   28   59
CONECT   29   30   30   35
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   60
CONECT   35   36   61
CONECT   36   62
CONECT   37   38   38   45
CONECT   38   39   63
CONECT   39   40   41   41
CONECT   40   64
CONECT   41   42   43
CONECT   42   65
CONECT   43   44   45   45
CONECT   44   66
CONECT   45   67
END

HMDB0039200
     RDKit          3D
Punicacortein A
 67 71  0  0  0  0  0  0  0  0999 V2000
    2.9267    0.8751    1.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.5869    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    0.3736   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.4902   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.6891   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    1.3141   -2.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.6841   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.9132   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.0547   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.0426   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.8488   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    1.7913   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    1.0823   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    2.0882   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    2.4388   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    3.4623   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    1.8054   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4170    2.1582   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466    0.7881   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    0.2078   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.4640   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -0.6620    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.4836    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    0.3692    2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -1.1278    2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -1.0155    3.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.9685    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.6565    3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -2.1215    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.5293   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -1.7653   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -1.4751   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.6222   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -1.9143   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.7655    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.6657    1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.4897    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.7135    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.6331    2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069    0.8689    4.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943    0.3238    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    0.2501    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517    0.0917    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.2201   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.1773    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.7432    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.6982   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    2.6242   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.4851   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.6293   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -2.5791   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -1.6121   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    2.7013   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    3.9575   -3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    2.8872   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599    0.4891   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.4861    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -0.4635    4.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.5420    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.9828   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -3.7951    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -3.5426    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    0.9633    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    0.8154    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.0155    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -0.4075   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -0.0065   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 34  9  1  0
 45 37  1  0
 21 13  1  0
 30 22  1  0
 35 29  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 14 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 24 57  1  0
 26 58  1  0
 28 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₂O₁₈

Average Molecular Weight

634.4528

Monoisotopic Molecular Weight

634.0806139

IUPAC Name

1-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

1-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

103488-35-3

SMILES

OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O

InChI Identifier

InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2

InChI Key

TXPZOUVETLGUPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039200)
Cytoplasm (HMDB: HMDB0039200)

Pomegranate (FooDB: FOOD00151)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.5 g/L	ALOGPS
logP	1.48	ALOGPS
logP	0.11	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	321.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143 m³·mol⁻¹	ChemAxon
Polarizability	55.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.564	31661259
DarkChem	[M-H]-	231.494	31661259
DeepCCS	[M+H]+	223.083	30932474
DeepCCS	[M-H]-	221.223	30932474
DeepCCS	[M-2H]-	254.487	30932474
DeepCCS	[M+Na]+	228.823	30932474
AllCCS	[M+H]+	234.0	32859911
AllCCS	[M+H-H2O]+	232.7	32859911
AllCCS	[M+NH4]+	235.1	32859911
AllCCS	[M+Na]+	235.4	32859911
AllCCS	[M-H]-	234.7	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	238.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Punicacortein A	OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6338.0	Standard polar	33892256
Punicacortein A	OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	4807.9	Standard non polar	33892256
Punicacortein A	OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5794.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Punicacortein A,1TMS,isomer #1	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5843.1	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #10	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5778.5	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #11	C[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	5872.2	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5853.6	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5797.5	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #4	C[Si](C)(C)OC(C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5883.8	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5819.8	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	5784.4	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5851.7	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5818.5	Semi standard non polar	33892256
Punicacortein A,1TMS,isomer #9	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5773.2	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #1	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5748.6	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #10	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5785.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5788.6	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5715.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5622.2	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5658.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5659.8	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5615.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5613.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5757.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5740.8	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #2	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5693.0	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C	5661.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5720.8	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5656.5	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5567.7	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5595.8	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5600.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5570.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)C=C1O	5562.9	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)C=C1O	5695.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #29	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5786.9	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #3	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5816.2	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	5701.5	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #31	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5748.8	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #32	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5751.9	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #33	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5692.2	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #34	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5710.3	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #35	C[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	5825.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C3O	5610.0	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5700.6	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #38	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5617.6	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #39	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5572.9	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #4	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5748.0	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #40	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5574.5	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5721.3	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5646.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #43	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C3O	5575.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C3O	5559.8	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #45	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C3O	5539.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #46	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O[Si](C)(C)C	5668.6	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5661.2	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5623.3	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #49	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5614.6	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #5	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5668.7	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #50	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5756.7	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #51	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O)C(CO)OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(=O)C2=C(C(O)=C(O)C(O)=C2)C3=C1O[Si](C)(C)C	5610.3	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #52	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5617.8	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #53	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C	5729.6	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #54	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5577.7	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #55	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5672.7	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #56	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O[Si](C)(C)C)C(OC3=O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5690.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #6	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5709.1	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #7	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	5710.0	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #8	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5666.4	Semi standard non polar	33892256
Punicacortein A,2TMS,isomer #9	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5672.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #1	C[Si](C)(C)OCC(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5607.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #10	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5613.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5471.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #101	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5430.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #102	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5421.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #103	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5391.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5537.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #105	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5430.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #106	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5360.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #107	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5368.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #108	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)C=C1O	5314.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #109	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)C=C1O	5470.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #11	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5602.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #110	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5398.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #111	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5377.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #112	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)C=C1O	5359.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #113	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)C=C1O	5489.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #114	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5435.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #115	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)C=C1O	5416.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #116	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)C=C1O	5508.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #117	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)C=C1O	5397.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #118	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)C=C1O	5501.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #119	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O[Si](C)(C)C)C=C1O	5485.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #12	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5525.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #120	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5603.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #121	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5580.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #122	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5564.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #123	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5563.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #124	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5534.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #125	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5651.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #126	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C3O	5533.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #127	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C3O	5502.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #128	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C3O	5525.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #129	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C3O	5472.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #13	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5469.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #130	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O[Si](C)(C)C	5588.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #131	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5524.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #132	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5510.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #133	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5490.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #134	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5605.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #135	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(=O)C2=C(C(O)=C(O)C(O)=C2)C3=C1O[Si](C)(C)C	5536.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #136	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5540.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #137	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C	5622.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #138	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5504.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #139	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5608.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #14	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5484.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #140	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O[Si](C)(C)C)C(OC3=O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5597.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #141	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5530.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #142	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O[Si](C)(C)C)C3O	5440.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #143	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5418.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #144	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C3O	5414.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #145	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C3O[Si](C)(C)C	5506.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #146	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5500.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #147	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5491.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #148	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5470.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #149	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5571.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #15	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	5491.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #150	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O)C(CO)OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(=O)C2=C(C(O[Si](C)(C)C)=C(O)C(O)=C2)C3=C1O[Si](C)(C)C	5440.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #151	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5430.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #152	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5507.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #153	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5406.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #154	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5499.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #155	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5484.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #156	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5475.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #157	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5487.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #158	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5446.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #159	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5563.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #16	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5493.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #160	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C2=C1O)C3O	5429.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #161	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C3O	5412.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #162	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C3O[Si](C)(C)C	5501.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #163	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C3O	5389.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #164	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C3O[Si](C)(C)C	5497.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #165	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C3O[Si](C)(C)C	5472.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #166	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5473.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #167	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5464.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #168	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5551.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #169	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5442.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #17	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5458.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #170	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5550.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #171	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C)C3=C1C(=O)OC(C3O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5527.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #172	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5452.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #173	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(=O)C2=C(C(O)=C(O)C(O)=C2)C3=C1O[Si](C)(C)C	5529.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #174	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C	5528.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #175	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O[Si](C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5500.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #18	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5571.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #19	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5653.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #2	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5548.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #20	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5597.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #21	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5613.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #22	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	5622.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #23	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5616.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #24	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5594.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #25	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5691.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #26	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5549.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #27	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5564.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #28	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	5527.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #29	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5543.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #3	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5653.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #30	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5502.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #31	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5616.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #32	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5498.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #33	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	5474.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #34	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5498.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #35	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5443.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #36	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5563.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #37	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	5492.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #38	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5487.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #39	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5460.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #4	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5570.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #40	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5573.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #41	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5498.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #42	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5503.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #43	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5588.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #44	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5474.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #45	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C	5592.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #46	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O[Si](C)(C)C	5563.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5610.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5543.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5546.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #5	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5516.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5557.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5556.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5528.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5649.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5653.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C	5582.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5519.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5528.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5492.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5479.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #6	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	5515.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5451.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5580.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5589.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #63	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC2=O	5528.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5465.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5419.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5426.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5381.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5522.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5515.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #7	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	5520.3	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C	5457.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5450.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5432.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5412.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5523.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5527.2	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C	5478.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5466.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #78	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5456.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #79	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5543.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #8	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C)=C(O)C3=C2C(=O)OC1C3O	5535.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #80	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5536.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #81	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C	5483.1	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #82	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5434.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #83	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5542.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #84	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5530.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #85	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C	5477.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #86	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O	5519.6	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #87	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O	5503.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #88	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C	5454.8	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #89	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5618.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #9	C[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C)C3=C2C(=O)OC1C3O	5494.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #90	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5565.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #91	C[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5574.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #92	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5562.5	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #93	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5502.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5508.4	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #95	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5517.9	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #96	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5522.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C4=C3C(=O)OC2C4O)C=C1O	5486.0	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #98	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C)C=C1O	5595.7	Semi standard non polar	33892256
Punicacortein A,3TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5489.6	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6039.5	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5959.3	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	6094.7	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	6026.7	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	6006.8	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6116.6	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6000.8	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	5983.7	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6024.0	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5996.4	Semi standard non polar	33892256
Punicacortein A,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5962.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6097.7	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O[Si](C)(C)C(C)(C)C	6167.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	6136.7	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	6034.8	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5958.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	6022.0	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	6016.8	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5953.0	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C(=O)OC2C4O)=CC(O)=C1O	5972.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6113.8	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6071.3	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6065.8	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6025.9	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	6103.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC2=O	5985.9	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5923.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5978.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5974.7	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5921.8	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C(=O)OC2C4O)C=C1O	5930.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(CO)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O[Si](C)(C)C(C)(C)C)C=C1O	6075.5	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6135.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6209.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	6075.0	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6113.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	6113.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6068.3	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6072.3	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	6233.9	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C(C)(C)C)C3O	6016.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6067.2	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6015.9	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C12	5957.0	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6099.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5972.2	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C(C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6087.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6023.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C2=C1O)C3O	5957.5	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C2=C1O)C3O	5917.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C4C2=C1O)C3O	5911.9	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(CO)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O[Si](C)(C)C(C)(C)C	6046.9	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6025.3	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5963.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C(=O)OC(C3O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5984.2	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6036.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C3O[Si](C)(C)C(C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6113.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O)C(CO)OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(=O)C2=C(C(O)=C(O)C(O)=C2)C3=C1O[Si](C)(C)C(C)(C)C	5998.2	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5995.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C(C)(C)C	6101.4	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C(C)(C)C)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5972.2	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C3=C1O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6052.5	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O[Si](C)(C)C(C)(C)C)C(OC3=O)C(C(O)C(CO)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6067.0	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O	6077.9	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C3=C2C(=O)OC1C3O	6074.1	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C3=C2C(=O)OC1C3O	6026.6	Semi standard non polar	33892256
Punicacortein A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=O)OC1C3O	6039.0	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 - Punicacortein A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g6u-5913603000-d9e0d6b7371e15088741	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	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 - Punicacortein A 10V, Positive-QTOF	splash10-0fri-0521609000-48a1eb0cfde541dcdc99	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 20V, Positive-QTOF	splash10-0udl-3943303000-d09b2d8dfec3c60f838d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 40V, Positive-QTOF	splash10-0umi-3903010000-958f36a397ea04c5fd81	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 10V, Negative-QTOF	splash10-014l-1553903000-59c228c0ad1ef65c9831	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 20V, Negative-QTOF	splash10-014l-2924301000-c4e887fb47cce2eba2bd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 40V, Negative-QTOF	splash10-00or-1901000000-683103be9d3e641c548b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 10V, Negative-QTOF	splash10-001i-0334209000-968df02e21bbfa540d1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 20V, Negative-QTOF	splash10-016r-2822903000-23f71b4efa53147da4e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 40V, Negative-QTOF	splash10-016r-1901020000-c780a2eadb1a50c31f41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 10V, Positive-QTOF	splash10-0fri-0900604000-4e4c8e47965d5dffae00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 20V, Positive-QTOF	splash10-0uy0-0920504000-78675804b6ad965a9d72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein A 40V, Positive-QTOF	splash10-0ufr-4900000000-9f55cd6b74444b00442b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018728

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Punicacortein A

METLIN ID

Not Available

PubChem Compound

14035445

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Punicacortein A (HMDB0039200)

MOL for HMDB0039200 (Punicacortein A)

3D MOL for HMDB0039200 (Punicacortein A)

3D SDF for HMDB0039200 (Punicacortein A)

3D-SDF for HMDB0039200 (Punicacortein A)

PDB for HMDB0039200 (Punicacortein A)

3D PDB for HMDB0039200 (Punicacortein A)

SMILES for HMDB0039200 (Punicacortein A)

INCHI for HMDB0039200 (Punicacortein A)

Structure for HMDB0039200 (Punicacortein A)

3D Structure for HMDB0039200 (Punicacortein A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra