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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:34:47 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039201

Secondary Accession Numbers

HMDB39201

Metabolite Identification

Common Name

Punicacortein B

Description

Punicacortein B 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 B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, punicacortein b is found, on average, in the highest concentration in pomegranates. punicacortein b has also been detected, but not quantified in, fruits. This could make punicacortein b a potential biomarker for the consumption of these foods. Punicacortein B 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
    0.4120   -1.5880    0.0000 O   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
   -0.7425   -2.1655    0.0000 C   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
    0.4120   -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
   -1.5675   -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
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   -2.8463    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
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 11 12  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  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

HMDB0039201
     RDKit          3D
Punicacortein B
 67 71  0  0  0  0  0  0  0  0999 V2000
    4.5100   -1.4108    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.2389    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    0.8108    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.8076    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.2657    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -1.0604    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3512    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.3577    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    0.2752   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.6990   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    1.6598    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    2.6364    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    1.8194   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    3.0988   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    3.3721   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    4.7048   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267    2.3582   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0117    2.6593   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    1.0265   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234    0.1005   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    0.7622   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.6264   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.5065    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.3033    1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -2.6383    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -3.5273    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -2.8965    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -4.0284    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -1.9997   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -0.8391   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -0.0392   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1338   -2.2015   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -2.9776   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0009    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    1.2713    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    1.5011   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.7908   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0388    0.4523   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849    0.6701   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200   -0.8238   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -1.8873   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -1.0412    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.8659    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.1813    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7236    5.4755   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6617    1.9444   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3367   -4.3739    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -4.5667    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.0790   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.7913   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1906    2.1104    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    3.5526    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -0.0740   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929   -2.8184   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -2.0489    0.1567 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
  5  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
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 17 19  1  0
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 45 37  1  0
 21 13  1  0
 30 22  1  0
 35 29  1  0
  4 46  1  0
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 14 53  1  0
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 24 57  1  0
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 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
    0.4120   -1.5880    0.0000 O   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
   -0.7425   -2.1655    0.0000 C   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
    0.4120   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2588    3.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 38  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  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>
HMDB0039201

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(COC(=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/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)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(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2

> <INCHI_KEY>
JYPJJOONMBTTAR-UHFFFAOYSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.4528

> <EXACT_MASS>
634.0806139

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.562814188332084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{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}-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.10876671966666678

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.898015385908484

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.373833330021807

> <JCHEM_PKA_STRONGEST_BASIC>
-5.356255215075177

> <JCHEM_POLAR_SURFACE_AREA>
321.65999999999997

> <JCHEM_REFRACTIVITY>
143.00069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{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}-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039201
     RDKit          3D
Punicacortein B
 67 71  0  0  0  0  0  0  0  0999 V2000
    4.5100   -1.4108    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.2389    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    0.8108    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.8076    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.2657    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -1.0604    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3512    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.3577    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    0.2752   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.6990   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    1.6598    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    2.6364    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    1.8194   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    3.0988   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    3.3721   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    4.7048   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267    2.3582   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0117    2.6593   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    1.0265   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234    0.1005   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    0.7622   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.6264   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.5065    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.3033    1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -2.6383    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -3.5273    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -2.8965    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -4.0284    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -1.9997   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -0.8391   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -0.0392   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    0.9895   -2.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -0.5348   -2.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.9017   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -2.2015   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -2.9776   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0009    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    1.2713    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    1.5011   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.7908   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0388    0.4523   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849    0.6701   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200   -0.8238   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -1.8873   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -1.0412    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.8659    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.1813    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.9014   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.6686    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.4490    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.0909    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    1.1195   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    3.9999   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    5.4755   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6617    1.9444   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -0.8706   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6274   -1.9236    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -4.3739    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -4.5667    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.0790   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.7913   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -2.7174    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    2.1104    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    3.5526    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -0.0740   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929   -2.8184   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -2.0489    0.1567 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
  5  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
  4 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       0.769  -2.964   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.386  -2.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.386  -4.042   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.387  -4.658   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.769  -5.120   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.847  -6.044   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.926  -0.192   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.926  -1.424   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.386   0.116   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.386  -1.424   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.083   7.122   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.313   5.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.773   5.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.080   4.504   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.540   4.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   3.118   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.769   3.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   4.504   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.003   4.504   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.773   7.353   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.770   7.199   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.770   5.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.769   5.736   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.540   7.122   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.853   4.504   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.083   4.504   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.313   3.118   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.773   3.118   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.773   1.347   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.545   1.347   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.313  -5.120   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.853  -5.120   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.082  -7.353   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.543  -6.429   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.003  -6.429   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310  -5.120   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.003  -3.811   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.543  -3.811   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.082  -2.887   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.618  -0.654   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.232  -1.424   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.769   0.116   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.769   1.655   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.770   1.655   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.079   2.425   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   29                                                       
CONECT   11   12                                                            
CONECT   12   11   13   26                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18                                                            
CONECT   20   13                                                            
CONECT   21   22                                                            
CONECT   22   15   21   23                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   12   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   14   27   29                                                  
CONECT   29   10   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32   34   38                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   31   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36    5   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   31   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   17   40   42                                                  
CONECT   42    9   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   16   43   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0039201
HETATM    1  O1  UNL     1       4.510  -1.411   0.759  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.928  -0.239   0.707  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.112   0.811   0.959  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.765   0.808   1.289  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.821   0.266   0.250  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.116  -1.060   0.011  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.382   0.351   0.711  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.101  -0.358   1.838  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.624   0.275  -0.410  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.852   0.699  -0.019  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.729   1.660   0.280  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.407   2.636   1.147  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.114   1.819  -0.239  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.601   3.099  -0.381  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.886   3.372  -0.807  1.00  0.00           C  
HETATM   16  O7  UNL     1      -6.333   4.705  -0.933  1.00  0.00           O  
HETATM   17  C10 UNL     1      -6.727   2.358  -1.108  1.00  0.00           C  
HETATM   18  O8  UNL     1      -8.012   2.659  -1.533  1.00  0.00           O  
HETATM   19  C11 UNL     1      -6.276   1.026  -0.982  1.00  0.00           C  
HETATM   20  O9  UNL     1      -7.223   0.100  -1.326  1.00  0.00           O  
HETATM   21  C12 UNL     1      -5.015   0.762  -0.562  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.464  -0.626  -0.451  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.977  -1.506   0.461  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.238  -1.303   1.078  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.323  -2.638   0.852  1.00  0.00           C  
HETATM   26  O11 UNL     1      -4.836  -3.527   1.761  1.00  0.00           O  
HETATM   27  C16 UNL     1      -3.082  -2.896   0.299  1.00  0.00           C  
HETATM   28  O12 UNL     1      -2.450  -4.028   0.701  1.00  0.00           O  
HETATM   29  C17 UNL     1      -2.586  -2.000  -0.615  1.00  0.00           C  
HETATM   30  C18 UNL     1      -3.211  -0.839  -1.068  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.604  -0.039  -2.076  1.00  0.00           C  
HETATM   32  O13 UNL     1      -2.798   0.990  -2.773  1.00  0.00           O  
HETATM   33  O14 UNL     1      -1.308  -0.535  -2.515  1.00  0.00           O  
HETATM   34  C20 UNL     1      -0.496  -0.902  -1.319  1.00  0.00           C  
HETATM   35  C21 UNL     1      -1.134  -2.201  -0.976  1.00  0.00           C  
HETATM   36  O15 UNL     1      -0.443  -2.978  -0.112  1.00  0.00           O  
HETATM   37  C22 UNL     1       6.331  -0.001   0.367  1.00  0.00           C  
HETATM   38  C23 UNL     1       6.859   1.271   0.292  1.00  0.00           C  
HETATM   39  C24 UNL     1       8.185   1.501  -0.030  1.00  0.00           C  
HETATM   40  O16 UNL     1       8.716   2.791  -0.104  1.00  0.00           O  
HETATM   41  C25 UNL     1       9.039   0.452  -0.290  1.00  0.00           C  
HETATM   42  O17 UNL     1      10.385   0.670  -0.618  1.00  0.00           O  
HETATM   43  C26 UNL     1       8.520  -0.824  -0.218  1.00  0.00           C  
HETATM   44  O18 UNL     1       9.374  -1.887  -0.480  1.00  0.00           O  
HETATM   45  C27 UNL     1       7.197  -1.041   0.103  1.00  0.00           C  
HETATM   46  H1  UNL     1       2.497   1.866   1.561  1.00  0.00           H  
HETATM   47  H2  UNL     1       2.675   0.181   2.235  1.00  0.00           H  
HETATM   48  H3  UNL     1       1.989   0.901  -0.653  1.00  0.00           H  
HETATM   49  H4  UNL     1       1.807  -1.669   0.710  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.290   1.449   1.049  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.321   0.091   2.685  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.150   1.119  -1.129  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.002   4.000  -0.163  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.724   5.475  -0.714  1.00  0.00           H  
HETATM   55  H10 UNL     1      -8.662   1.944  -1.764  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.036  -0.871  -1.335  1.00  0.00           H  
HETATM   57  H12 UNL     1      -6.627  -1.924   1.738  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.337  -4.374   2.047  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.691  -4.567   0.593  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.496  -1.079  -1.741  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.198  -2.791  -1.942  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.331  -2.717   0.802  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.191   2.110   0.497  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.082   3.553   0.089  1.00  0.00           H  
HETATM   65  H20 UNL     1      11.020  -0.074  -0.810  1.00  0.00           H  
HETATM   66  H21 UNL     1       8.993  -2.818  -0.426  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.803  -2.049   0.157  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6    7   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

HMDB0039201
     RDKit          3D
Punicacortein B
 67 71  0  0  0  0  0  0  0  0999 V2000
    4.5100   -1.4108    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.2389    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    0.8108    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.8076    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.2657    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -1.0604    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3512    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.3577    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    0.2752   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.6990   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    1.6598    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    2.6364    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    1.8194   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    3.0988   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    3.3721   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    4.7048   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267    2.3582   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0117    2.6593   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    1.0265   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234    0.1005   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    0.7622   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.6264   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.5065    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.3033    1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -2.6383    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -3.5273    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -2.8965    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -4.0284    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -1.9997   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -0.8391   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -0.0392   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    0.9895   -2.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -0.5348   -2.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.9017   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -2.2015   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -2.9776   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0009    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    1.2713    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    1.5011   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.7908   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0388    0.4523   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849    0.6701   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200   -0.8238   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -1.8873   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -1.0412    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.8659    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.1813    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.9014   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.6686    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.4490    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.0909    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    1.1195   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    3.9999   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    5.4755   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6617    1.9444   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -0.8706   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6274   -1.9236    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -4.3739    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -4.5667    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.0790   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.7913   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -2.7174    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    2.1104    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    3.5526    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -0.0740   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929   -2.8184   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -2.0489    0.1567 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
  5  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
  4 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
3-{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}-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₂O₁₈

Average Molecular Weight

634.4528

Monoisotopic Molecular Weight

634.0806139

IUPAC Name

3-{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}-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

Traditional Name

3-{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}-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

CAS Registry Number

103488-36-4

SMILES

OC(COC(=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/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)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(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2

InChI Key

JYPJJOONMBTTAR-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: HMDB0039201)
Cytoplasm (HMDB: HMDB0039201)

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	3.75 g/L	ALOGPS
logP	1.47	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	56.56 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]+	243.611	31661259
DarkChem	[M-H]-	231.068	31661259
DeepCCS	[M+H]+	226.573	30932474
DeepCCS	[M-H]-	224.748	30932474
DeepCCS	[M-2H]-	258.008	30932474
DeepCCS	[M+Na]+	232.252	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]-	234.3	32859911
AllCCS	[M+Na-2H]-	236.3	32859911
AllCCS	[M+HCOO]-	238.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Punicacortein B	OC(COC(=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	6634.7	Standard polar	33892256
Punicacortein B	OC(COC(=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	4754.4	Standard non polar	33892256
Punicacortein B	OC(COC(=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	5848.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Punicacortein B,1TMS,isomer #1	C[Si](C)(C)OC(COC(=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	5908.3	Semi standard non polar	33892256
Punicacortein B,1TMS,isomer #10	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5800.4	Semi standard non polar	33892256
Punicacortein B,1TMS,isomer #11	C[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C(C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	5889.0	Semi standard non polar	33892256
Punicacortein B,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5865.7	Semi standard non polar	33892256
Punicacortein B,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5823.6	Semi standard non polar	33892256
Punicacortein B,1TMS,isomer #4	C[Si](C)(C)OC(C(O)COC(=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	5910.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5834.5	Semi standard non polar	33892256
Punicacortein B,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	5809.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5866.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5834.2	Semi standard non polar	33892256
Punicacortein B,1TMS,isomer #9	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5796.4	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5810.2	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #10	C[Si](C)(C)OC(COC(=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	5841.4	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5826.2	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5741.5	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5653.3	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5683.9	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5684.4	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5645.3	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5639.9	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5772.7	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5760.0	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	5765.9	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5689.7	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5767.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5692.4	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5610.5	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5634.5	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5638.1	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5610.0	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5599.4	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5724.1	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5826.6	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #3	C[Si](C)(C)OC(COC(=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	5890.9	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(O)COC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	5745.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5790.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5793.1	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5735.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5753.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	5865.8	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5643.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5725.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5647.1	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #39	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5607.3	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #4	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5811.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5605.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5738.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5678.5	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #43	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5609.9	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5593.7	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #45	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5574.7	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #46	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5694.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5692.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5655.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5647.2	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	5736.1	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5774.3	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #51	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O)C(O)COC(=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	5642.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5645.1	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C	5745.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5608.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5694.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5711.1	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #6	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5771.5	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)C(OC3=O)C2O	5774.8	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	5725.8	Semi standard non polar	33892256
Punicacortein B,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	5733.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5743.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5628.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5514.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5463.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5461.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5423.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5579.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #105	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5468.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #106	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5404.5	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #107	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5410.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #108	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5359.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #109	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5517.5	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)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	5700.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #110	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5429.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #111	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5420.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #112	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5391.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #113	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5528.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #114	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5470.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #115	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5456.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #116	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5549.5	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #117	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5438.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #118	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5547.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #119	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5524.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #12	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(COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C)OC2=O	5610.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5648.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5629.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5609.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5607.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5577.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5692.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #126	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(O)COC(=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	5581.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #127	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(O)COC(=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	5547.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #128	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(O)COC(=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	5572.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #129	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(O)COC(=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	5516.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)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	5548.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #130	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(O)COC(=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	5641.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5572.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5553.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5537.7	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5646.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #135	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O[Si](C)(C)C)C(O)COC(=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	5582.7	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	5586.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C	5664.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5552.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5657.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)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	5558.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5639.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5567.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #142	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5475.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #143	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(O)COC(=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	5463.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #144	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5451.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #145	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5541.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5536.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5530.1	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5507.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5607.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)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	5567.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #150	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O)C(O)COC(=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	5471.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5468.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5542.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5444.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5539.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5521.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5518.7	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5525.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5489.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5606.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)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	5570.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #160	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5472.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #161	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5457.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #162	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5538.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #163	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5437.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #164	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5538.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #165	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5509.7	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5509.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5500.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5587.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5477.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)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	5532.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5590.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5564.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5490.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #173	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O[Si](C)(C)C)C(C(O)C(O)COC(=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	5562.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C	5566.7	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5538.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C)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	5646.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #19	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5746.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5654.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	5692.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #21	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5697.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #22	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)C(OC3=O)C2O	5709.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #23	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O[Si](C)(C)C)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	5698.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O[Si](C)(C)C)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	5678.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #25	C[Si](C)(C)OC(COC(=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	5776.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #26	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5638.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #27	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5628.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #28	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5607.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #29	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5612.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5595.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #30	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5579.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #31	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5686.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O[Si](C)(C)C)C3O	5573.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #33	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O[Si](C)(C)C)=C4C2=C1O)C3O	5553.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O[Si](C)(C)C)C(O)=C4C2=C1O)C3O	5572.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #35	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C)C3OC(=O)C4=C(C(O[Si](C)(C)C)=C(O)C(O)=C4C2=C1O)C3O	5522.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O[Si](C)(C)C	5639.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #37	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5563.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #38	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5557.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #39	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5531.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5590.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #40	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC2=O	5635.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #41	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)OC(=O)C2=C(C(O)=C(O)C(O)=C2)C3=C1O[Si](C)(C)C	5576.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #42	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)C(OC3=O)C2O	5577.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #43	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)C(OC3=O)C2O[Si](C)(C)C	5654.5	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O[Si](C)(C)C)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	5543.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #45	C[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O[Si](C)(C)C)C3=C1O)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	5658.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #46	C[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O[Si](C)(C)C)C(OC3=O)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	5629.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5653.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5588.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5590.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5602.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5601.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5598.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5569.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5688.5	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5689.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5625.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5560.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5563.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5525.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5507.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5604.1	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5484.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5620.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5619.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC2=O	5566.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5496.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5458.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5458.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5420.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5561.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5548.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5573.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5501.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5478.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5468.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5443.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5558.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5557.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5513.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5500.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #78	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5492.0	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #79	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5579.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5684.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #80	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5566.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #81	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5518.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #82	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5468.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #83	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5579.5	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #84	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5557.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #85	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5520.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #86	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5556.6	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #87	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5533.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #88	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5490.9	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #89	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5654.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C)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	5685.4	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #90	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5607.2	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #91	C[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5609.1	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5610.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #93	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5555.7	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5554.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #95	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5563.3	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #96	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5573.8	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5532.5	Semi standard non polar	33892256
Punicacortein B,3TMS,isomer #98	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5645.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)OC2=O	5524.7	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC(=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	6152.3	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5988.5	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C(C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	6109.8	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6047.3	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	6038.5	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(O)COC(=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	6151.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6025.2	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	6014.7	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6050.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	6020.3	Semi standard non polar	33892256
Punicacortein B,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	5990.7	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O[Si](C)(C)C(C)(C)C)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	6183.1	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(COC(=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	6271.7	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6182.7	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6067.0	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5992.2	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6054.5	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6050.5	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	5985.0	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6006.8	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6141.3	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6101.4	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC2C4O)C=C1O	6155.6	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)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	6059.2	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	6153.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC2=O	6024.8	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5962.4	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	6016.6	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	6011.9	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5959.5	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	5970.0	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)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	6107.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6184.0	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COC(=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	6313.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	6123.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6161.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	6160.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6112.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6117.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C13	6282.3	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	6051.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6102.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6049.2	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(O)COC(=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	5991.0	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #4	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C)OC2=O	6188.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6007.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6120.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6058.1	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5993.1	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5953.0	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	5950.1	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(O)COC(=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	6076.0	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6060.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	5998.6	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6018.1	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[Si](C)(C)C(C)(C)C)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4C2=C1O)C3O	6123.9	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC2=O	6146.6	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C2O)C(C(O)C(O)COC(=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	6032.3	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O	6030.2	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC3=O)C2O[Si](C)(C)C(C)(C)C	6132.4	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6003.8	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6082.5	Semi standard non polar	33892256
Punicacortein B,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(O)COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C12	6099.8	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #6	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C)OC2=O	6162.2	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #7	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(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C)C(OC3=O)C2O	6162.1	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=O)OC(C(O)C3=C1O)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	6114.2	Semi standard non polar	33892256
Punicacortein B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C3=C1C(O)C(OC3=O)C(C(O)C(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C12	6121.7	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4910302000-e710bc595c83786796de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punicacortein B 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 B 10V, Positive-QTOF	splash10-014r-0411409000-63331a08cef26e198033	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 20V, Positive-QTOF	splash10-0uxr-3943504000-7b7c316b1f6ff82c8b10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 40V, Positive-QTOF	splash10-0fb9-1907021000-281803e5cf3cc52794f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 10V, Negative-QTOF	splash10-014l-0854904000-65145154c18e814de614	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 20V, Negative-QTOF	splash10-014i-1913301000-a0c0e765fae255a101fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 40V, Negative-QTOF	splash10-016r-2905000000-b04dfaea47bbc33c6b4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 10V, Positive-QTOF	splash10-00kr-0600709000-6a0ff58102c8a3d37381	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 20V, Positive-QTOF	splash10-0gdr-0691614000-fc42fb1bb60e30310afe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 40V, Positive-QTOF	splash10-0ufu-1902020000-e193b8683be8186756ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 10V, Negative-QTOF	splash10-006x-0009000000-2b376136f38f8e0a1444	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 20V, Negative-QTOF	splash10-0006-0219301000-007afa6d63855b979b46	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punicacortein B 40V, Negative-QTOF	splash10-00or-0903120000-f50cc7d91efea946498a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018729

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Punicacortein B

METLIN ID

Not Available

PubChem Compound

73657324

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 B (HMDB0039201)

MOL for HMDB0039201 (Punicacortein B)

3D MOL for HMDB0039201 (Punicacortein B)

3D SDF for HMDB0039201 (Punicacortein B)

3D-SDF for HMDB0039201 (Punicacortein B)

PDB for HMDB0039201 (Punicacortein B)

3D PDB for HMDB0039201 (Punicacortein B)

SMILES for HMDB0039201 (Punicacortein B)

INCHI for HMDB0039201 (Punicacortein B)

Structure for HMDB0039201 (Punicacortein B)

3D Structure for HMDB0039201 (Punicacortein B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra