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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:41:55 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038386

Secondary Accession Numbers

HMDB38386

Metabolite Identification

Common Name

Diellagilactone

Description

Diellagilactone 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. Diellagilactone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, diellagilactone has been detected, but not quantified in, fruits. This could make diellagilactone a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241220282D          

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M  END

HMDB0038386
     RDKit          3D
Diellagilactone
 54 61  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241220282D          

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 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  2  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  1  0  0  0  0
 29 44  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038386

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H10O16/c29-5-1-3-7-11-13(27(39)43-21(7)15(5)31)9(17(33)19(35)23(11)41-25(3)37)10-14-12-8-4(26(38)42-24(12)20(36)18(10)34)2-6(30)16(32)22(8)44-28(14)40/h1-2,29-36H

> <INCHI_KEY>
UFZXXHKUASPQQT-UHFFFAOYSA-N

> <FORMULA>
C28H10O16

> <MOLECULAR_WEIGHT>
602.3694

> <EXACT_MASS>
601.996884272

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.58636884564578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-5-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.305824382

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.5147802629320335

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9558267812924095

> <JCHEM_PKA_STRONGEST_BASIC>
-4.795968029704089

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
140.29340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,13,14-tetrahydroxy-5-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038386
     RDKit          3D
Diellagilactone
 54 61  0  0  0  0  0  0  0  0999 V2000
   -6.2096   -2.4881    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -1.9507    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -2.6658    0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -2.1684   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -2.9964   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -4.3754   -0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -2.3866   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -3.1646   -1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.0045   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.4262   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.0797   -2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -0.2665   -3.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.4804   -3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    0.8126   -4.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    0.6956   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    1.2245   -2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    1.4070   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    1.9139   -2.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    1.0833   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    1.2708    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    0.9317    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    1.1355    2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    0.3783    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    0.0317    3.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.1740    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -0.3548    1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -0.5478    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.0616    1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -0.2160   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.3447   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.5226    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.2151   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.1445   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    1.6920   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.8497   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.3627    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    2.1318    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    3.5031    0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    1.5786    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0060    2.4016    1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    0.2073    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -0.5772    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -0.0174    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.7991   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -4.7579   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -4.1718   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -0.6574   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.2191   -4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    1.7040    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    0.8784    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.3705    3.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.9169    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596    1.9442    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -0.2210    1.4982 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
  9 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42  2  1  0
 44  4  1  0
 29 10  1  0
 44 32  2  0
 30 15  1  0
 43 36  2  0
 31 19  2  0
 31 25  1  0
  6 45  1  0
  8 46  1  0
 12 47  1  0
 14 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 38 52  1  0
 40 53  1  0
 41 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.332  -0.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.332  -1.920   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.997  -2.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.664  -1.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.664  -0.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.997   0.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.334   0.392   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334   1.928   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.664   2.695   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.997   1.928   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.334  -2.692   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.996  -1.920   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.996  -0.377   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.676   0.392   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.676   1.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.996   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.671  -1.920   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.671  -0.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.006  -2.692   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.339  -1.920   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.339  -0.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.006   0.392   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.674  -2.692   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.007  -1.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.007  -0.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.674   0.392   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.674   1.928   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.339   2.695   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.006   1.928   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.335   0.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.335   1.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.007   2.695   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.670  -2.692   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.997  -4.236   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.332   2.695   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.996   4.236   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.260   3.261   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.173  -2.538   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.162  -2.600   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.006  -4.236   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.335  -2.692   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.670   2.695   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.007   4.236   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.671   2.700   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8   13                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    6    9   35                                                  
CONECT   11    4   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13    7   12   14                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   37                                                  
CONECT   16    8   15   36                                                  
CONECT   17   18   19   39                                                  
CONECT   18   14   17   22                                                  
CONECT   19   17   20   40                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22   26                                                  
CONECT   22   18   21   29                                                  
CONECT   23   20   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26   30                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   22   28   44                                                  
CONECT   30   25   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   27   31   43                                                  
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35   10                                                            
CONECT   36   16                                                            
CONECT   37   15                                                            
CONECT   38   12                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   24                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   29                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

COMPND    HMDB0038386
HETATM    1  O1  UNL     1      -6.210  -2.488   1.033  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.130  -1.951   0.674  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.092  -2.666   0.242  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.964  -2.168  -0.138  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.924  -2.996  -0.579  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.078  -4.375  -0.621  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.748  -2.387  -0.969  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.320  -3.165  -1.417  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.567  -1.004  -0.937  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.694  -0.426  -1.359  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.862  -0.080  -2.678  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.140  -0.267  -3.619  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.070   0.480  -3.112  1.00  0.00           C  
HETATM   14  O6  UNL     1       2.181   0.813  -4.467  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.110   0.696  -2.234  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.246   1.225  -2.652  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.202   1.407  -1.775  1.00  0.00           C  
HETATM   18  O8  UNL     1       6.305   1.914  -2.149  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.102   1.083  -0.439  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.099   1.271   0.490  1.00  0.00           C  
HETATM   21  C13 UNL     1       5.960   0.932   1.826  1.00  0.00           C  
HETATM   22  O9  UNL     1       6.991   1.135   2.740  1.00  0.00           O  
HETATM   23  C14 UNL     1       4.772   0.378   2.265  1.00  0.00           C  
HETATM   24  O10 UNL     1       4.612   0.032   3.598  1.00  0.00           O  
HETATM   25  C15 UNL     1       3.745   0.174   1.359  1.00  0.00           C  
HETATM   26  O11 UNL     1       2.580  -0.355   1.725  1.00  0.00           O  
HETATM   27  C16 UNL     1       1.605  -0.548   0.861  1.00  0.00           C  
HETATM   28  O12 UNL     1       0.522  -1.062   1.306  1.00  0.00           O  
HETATM   29  C17 UNL     1       1.726  -0.216  -0.474  1.00  0.00           C  
HETATM   30  C18 UNL     1       2.932   0.345  -0.913  1.00  0.00           C  
HETATM   31  C19 UNL     1       3.915   0.523   0.036  1.00  0.00           C  
HETATM   32  C20 UNL     1      -1.618  -0.215  -0.494  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.539   1.144  -0.426  1.00  0.00           C  
HETATM   34  O13 UNL     1      -0.464   1.692  -0.783  1.00  0.00           O  
HETATM   35  O14 UNL     1      -2.552   1.850  -0.003  1.00  0.00           O  
HETATM   36  C22 UNL     1      -3.708   1.363   0.387  1.00  0.00           C  
HETATM   37  C23 UNL     1      -4.758   2.132   0.828  1.00  0.00           C  
HETATM   38  O15 UNL     1      -4.618   3.503   0.874  1.00  0.00           O  
HETATM   39  C24 UNL     1      -5.954   1.579   1.229  1.00  0.00           C  
HETATM   40  O16 UNL     1      -7.006   2.402   1.674  1.00  0.00           O  
HETATM   41  C25 UNL     1      -6.089   0.207   1.181  1.00  0.00           C  
HETATM   42  C26 UNL     1      -5.044  -0.577   0.740  1.00  0.00           C  
HETATM   43  C27 UNL     1      -3.849  -0.017   0.341  1.00  0.00           C  
HETATM   44  C28 UNL     1      -2.801  -0.799  -0.101  1.00  0.00           C  
HETATM   45  H1  UNL     1      -2.961  -4.758  -0.323  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.244  -4.172  -1.461  1.00  0.00           H  
HETATM   47  H3  UNL     1      -1.035  -0.657  -3.410  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.053   1.219  -4.791  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.030   1.704   0.148  1.00  0.00           H  
HETATM   50  H6  UNL     1       6.860   0.878   3.708  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.751  -0.371   3.921  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.746   3.917   0.583  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.860   1.944   1.956  1.00  0.00           H  
HETATM   54  H10 UNL     1      -7.035  -0.221   1.498  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4
CONECT    4    5    5   44
CONECT    5    6    7
CONECT    6   45
CONECT    7    8    9    9
CONECT    8   46
CONECT    9   10   32
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   47
CONECT   13   14   15   15
CONECT   14   48
CONECT   15   16   30
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   31   31
CONECT   20   21   21   49
CONECT   21   22   23
CONECT   22   50
CONECT   23   24   25   25
CONECT   24   51
CONECT   25   26   31
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   32   33   44   44
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   43   43
CONECT   37   38   39   39
CONECT   38   52
CONECT   39   40   41
CONECT   40   53
CONECT   41   42   42   54
CONECT   42   43
CONECT   43   44
END

HMDB0038386
     RDKit          3D
Diellagilactone
 54 61  0  0  0  0  0  0  0  0999 V2000
   -6.2096   -2.4881    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -1.9507    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -2.6658    0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -2.1684   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -2.9964   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -4.3754   -0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -2.3866   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -3.1646   -1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.0045   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.4262   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.0797   -2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -0.2665   -3.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.4804   -3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    0.8126   -4.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    0.6956   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    1.2245   -2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    1.4070   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    1.9139   -2.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    1.0833   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    1.2708    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    0.9317    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    1.1355    2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    0.3783    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    0.0317    3.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.1740    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -0.3548    1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -0.5478    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.0616    1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -0.2160   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.3447   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.5226    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.2151   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.1445   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    1.6920   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.8497   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.3627    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    2.1318    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    3.5031    0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    1.5786    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0060    2.4016    1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    0.2073    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -0.5772    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -0.0174    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.7991   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -4.7579   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -4.1718   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -0.6574   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.2191   -4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    1.7040    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    0.8784    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.3705    3.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.9169    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596    1.9442    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -0.2210    1.4982 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
  9 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42  2  1  0
 44  4  1  0
 29 10  1  0
 44 32  2  0
 30 15  1  0
 43 36  2  0
 31 19  2  0
 31 25  1  0
  6 45  1  0
  8 46  1  0
 12 47  1  0
 14 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 38 52  1  0
 40 53  1  0
 41 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2',3,3',7,7',8,8'-Octahydroxy-[1,1'-bi[1]benzopyrano[5,4,3-cde][1]benzopyran]-5,5',10,10'-tetrone, 9ci	HMDB
3,3'-Diellagic acid	HMDB

Chemical Formula

C₂₈H₁₀O₁₆

Average Molecular Weight

602.3694

Monoisotopic Molecular Weight

601.996884272

IUPAC Name

6,7,13,14-tetrahydroxy-5-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

Traditional Name

CAS Registry Number

153816-55-8

SMILES

OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O

InChI Identifier

InChI=1S/C28H10O16/c29-5-1-3-7-11-13(27(39)43-21(7)15(5)31)9(17(33)19(35)23(11)41-25(3)37)10-14-12-8-4(26(38)42-24(12)20(36)18(10)34)2-6(30)16(32)22(8)44-28(14)40/h1-2,29-36H

InChI Key

UFZXXHKUASPQQT-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

Substituents

Hydrolyzable tannin
Ellagic_acid
Biphenol
7,8-dihydroxycoumarin
Coumarin
Isocoumarin
Benzopyran
1-benzopyran
2-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038386)

Cellular substructure

Membrane (HMDB: HMDB0038386)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038386)

Source

Exogenous

Food

Food (HMDB: HMDB0038386)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038386)

Not Available

Nutrient (HMDB: HMDB0038386)

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	0.24 g/L	ALOGPS
logP	3.08	ALOGPS
logP	4.31	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	140.29 m³·mol⁻¹	ChemAxon
Polarizability	53.59 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.576	31661259
DarkChem	[M-H]-	223.403	31661259
DeepCCS	[M-2H]-	265.542	30932474
DeepCCS	[M+Na]+	239.763	30932474
AllCCS	[M+H]+	227.2	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	229.1	32859911
AllCCS	[M-H]-	220.9	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	221.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diellagilactone	OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O	6989.5	Standard polar	33892256
Diellagilactone	OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O	2787.5	Standard non polar	33892256
Diellagilactone	OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O	6048.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diellagilactone,1TMS,isomer #1	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5952.3	Semi standard non polar	33892256
Diellagilactone,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5882.1	Semi standard non polar	33892256
Diellagilactone,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5839.9	Semi standard non polar	33892256
Diellagilactone,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C6OC(=O)C7=C8C(=C(O)C(O)=C7)OC(=O)C5=C68)C(O)=C3O)C(=O)OC1=C24	5876.2	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5865.2	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5819.3	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O[Si](C)(C)C)=C6OC(=O)C7=C8C(=C(O)C(O)=C7)OC(=O)C5=C68)C(O)=C3O)C(=O)OC1=C24	5822.6	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C6OC(=O)C7=C8C(=C(O)C(O)=C7)OC(=O)C5=C68)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5822.5	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5803.6	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5777.1	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5802.8	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C6OC(=O)C7=C8C(=C(O[Si](C)(C)C)C(O)=C7)OC(=O)C5=C68)C(O)=C3O)C(=O)OC1=C24	5827.7	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5842.9	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5842.8	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5863.8	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5928.5	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5873.2	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5833.1	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #8	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5792.3	Semi standard non polar	33892256
Diellagilactone,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5793.8	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5664.5	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5680.1	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #11	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5676.3	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #12	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5664.3	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #13	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5680.4	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #14	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5677.1	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #15	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5678.0	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5667.4	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5703.8	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #18	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5683.9	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #19	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5648.2	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5667.3	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5643.3	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #21	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5630.0	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #22	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5647.8	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #23	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5649.8	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5650.9	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O[Si](C)(C)C)=C6OC(=O)C7=C8C(=C(O)C(O)=C7)OC(=O)C5=C68)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5654.3	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O[Si](C)(C)C)=C6OC(=O)C7=C8C(=C(O[Si](C)(C)C)C(O)=C7)OC(=O)C5=C68)C(O)=C3O)C(=O)OC1=C24	5664.9	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #27	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5665.0	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #28	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5669.4	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5666.1	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5689.5	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5677.4	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #6	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5668.8	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5678.8	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5665.3	Semi standard non polar	33892256
Diellagilactone,3TMS,isomer #9	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5695.0	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5507.5	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #10	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5571.3	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #11	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5576.5	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #12	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5511.6	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #13	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5521.3	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #14	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5521.3	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #15	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5519.9	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #16	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5506.7	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #17	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5588.5	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #18	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5587.5	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #19	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5529.0	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5489.3	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #20	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5578.6	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #21	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5516.3	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #22	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5534.4	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #23	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5534.8	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #24	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5531.6	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5503.0	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #26	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5545.0	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #27	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5531.4	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #28	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5520.3	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #29	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5583.6	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	5509.6	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #30	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5499.8	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #31	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5486.0	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #32	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5498.6	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #33	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5501.3	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #34	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5499.2	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #35	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5486.8	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #36	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5581.7	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #37	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O[Si](C)(C)C)=C6OC(=O)C7=C8C(=C(O[Si](C)(C)C)C(O)=C7)OC(=O)C5=C68)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5582.9	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #38	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5587.0	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5503.7	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5543.1	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5489.9	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5576.4	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5579.1	Semi standard non polar	33892256
Diellagilactone,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5517.4	Semi standard non polar	33892256
Diellagilactone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	6172.7	Semi standard non polar	33892256
Diellagilactone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	6119.5	Semi standard non polar	33892256
Diellagilactone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6087.8	Semi standard non polar	33892256
Diellagilactone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C6OC(=O)C7=C8C(=C(O)C(O)=C7)OC(=O)C5=C68)C(O)=C3O)C(=O)OC1=C24	6118.5	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	6246.9	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	6217.1	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O[Si](C)(C)C(C)(C)C)=C6OC(=O)C7=C8C(=C(O)C(O)=C7)OC(=O)C5=C68)C(O)=C3O)C(=O)OC1=C24	6229.8	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C6OC(=O)C7=C8C(=C(O)C(O)=C7)OC(=O)C5=C68)C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	6230.2	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(=C13)C(=O)O2	6219.3	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6205.6	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6219.6	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C6OC(=O)C7=C8C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C7)OC(=O)C5=C68)C(O)=C3O)C(=O)OC1=C24	6247.3	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	6236.1	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C(C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	6236.9	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C(C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	6246.3	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	6292.9	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	6267.2	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)C(O)=C(O)C(=C13)OC2=O	6248.2	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6231.7	Semi standard non polar	33892256
Diellagilactone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O[Si](C)(C)C(C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C1=C46)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6207.1	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 - Diellagilactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0000091000-7677353abe4dbabcdfca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (1 TMS) - 70eV, Positive	splash10-008a-1000009000-86e7956144a196e76679	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diellagilactone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	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 - Diellagilactone 10V, Positive-QTOF	splash10-0udi-0000019000-a1196431e02d43a965ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 20V, Positive-QTOF	splash10-0udi-0012098000-64159cfae369656e167b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 40V, Positive-QTOF	splash10-001m-0010290000-68c864d35bd9ea8a914f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 10V, Negative-QTOF	splash10-0udi-0000069000-9513a4753b5c64e1f2dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 20V, Negative-QTOF	splash10-0udi-0033095000-16321ca3c96017bd3b6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 40V, Negative-QTOF	splash10-0bt9-0191070000-76ed2cb00372f56ae3ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 10V, Negative-QTOF	splash10-0udi-0000009000-bf448c2d3961d65410bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 20V, Negative-QTOF	splash10-0udi-0000049000-ae3cd95ab81c885e0fa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 40V, Negative-QTOF	splash10-0006-0000090000-c2356e0c8573f29314cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 10V, Positive-QTOF	splash10-0udi-0000009000-1ccae07ed31fdc5cc787	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 20V, Positive-QTOF	splash10-0udi-0000009000-1ccae07ed31fdc5cc787	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diellagilactone 40V, Positive-QTOF	splash10-002f-0000090000-86ace81bf5263066fe14	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017737

KNApSAcK ID

Not Available

Chemspider ID

30777248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752354

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 Diellagilactone (HMDB0038386)

MOL for HMDB0038386 (Diellagilactone)

3D MOL for HMDB0038386 (Diellagilactone)

3D SDF for HMDB0038386 (Diellagilactone)

3D-SDF for HMDB0038386 (Diellagilactone)

PDB for HMDB0038386 (Diellagilactone)

3D PDB for HMDB0038386 (Diellagilactone)

SMILES for HMDB0038386 (Diellagilactone)

INCHI for HMDB0038386 (Diellagilactone)

Structure for HMDB0038386 (Diellagilactone)

3D Structure for HMDB0038386 (Diellagilactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra