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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:24:00 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035421

Secondary Accession Numbers

HMDB35421

Metabolite Identification

Common Name

Pyranodelphinin A

Description

Pyranodelphinin A belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Pyranodelphinin A has been detected, but not quantified in, fruits. This could make pyranodelphinin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pyranodelphinin A.

Structure

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


  Mrv0541 05061308262D          

 46 51  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 12  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41  8  1  0  0  0  0
 41 29  1  0  0  0  0
 42  9  1  0  0  0  0
 42 16  2  0  0  0  0
 43 10  1  0  0  0  0
 43 29  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 18  1  0  0  0  0
 45 30  1  0  0  0  0
 46 28  1  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  42   1
M  END

HMDB0035421
     RDKit          3D
Pyranodelphinin A
 79 84  0  0  0  0  0  0  0  0999 V2000
   -1.7172    4.1989    3.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    3.5116    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    2.2526    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    1.6467    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290    2.3405    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    1.7518   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    2.4604   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996    3.7191    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    4.4095   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    4.2905    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    3.5953    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    4.1342    1.9026 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3865    0.4788   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.2681   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -1.5926   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -2.6115   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -3.8856   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -4.9156   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -4.1086   -2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -5.3679   -2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -3.1102   -2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -3.3420   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189   -1.8427   -2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    0.3169    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.3565    0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -0.4379   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.2182    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.6609    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.6317    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -1.3496    1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.1569    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.1899    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    0.5277   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    2.0452   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.1426    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.1307   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.6271    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655   -2.1985    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -2.0234    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -1.9702    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.3186   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.5386   -1.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.5375   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.2417   -2.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    0.8592   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.6666   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    5.2911    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    4.0566    4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    3.7962    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.7314    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210    2.0362   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625    5.0052   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    5.2724    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -2.4957    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -4.7501    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -6.1263   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -4.2650   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.0947   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.9932   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    0.2202    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.9067    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.6397    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -1.2590   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    0.2308   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    2.4472    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    2.1973    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    2.4662   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    0.1926    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    0.9515   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -2.0163   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -2.1554    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -3.0714    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -2.5408    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.2065   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -1.5325   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    1.4563   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.4732   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    1.4839    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    1.1322   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 12  2  1  0
 23 15  1  0
 45 26  1  0
 24  4  1  0
 39 31  1  0
 11  5  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  7 51  1  0
  9 52  1  0
 10 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 44 77  1  0
 45 78  1  0
 46 79  1  0
M  CHG  1  12   1
M  END


  Mrv0541 05061308262D          

 46 51  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 12  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41  8  1  0  0  0  0
 41 29  1  0  0  0  0
 42  9  1  0  0  0  0
 42 16  2  0  0  0  0
 43 10  1  0  0  0  0
 43 29  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 18  1  0  0  0  0
 45 30  1  0  0  0  0
 46 28  1  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
HMDB0035421

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O16/c1-9-3-13-19-16(42-9)6-12(31)7-17(19)44-27(11-4-14(32)21(35)15(33)5-11)28(13)46-30-26(40)24(38)22(36)18(45-30)8-41-29-25(39)23(37)20(34)10(2)43-29/h3-7,10,18,20,22-26,29-30,34,36-40H,8H2,1-2H3,(H3-,31,32,33,35)/p+1

> <INCHI_KEY>
WHYNSYVOUJQHTR-UHFFFAOYSA-O

> <FORMULA>
C30H33O16

> <MOLECULAR_WEIGHT>
649.5734

> <EXACT_MASS>
649.176860008

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
62.782837577507735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-2.0594

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.465444822914419

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8671877980187475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
261.5899999999999

> <JCHEM_REFRACTIVITY>
162.9924000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035421
     RDKit          3D
Pyranodelphinin A
 79 84  0  0  0  0  0  0  0  0999 V2000
   -1.7172    4.1989    3.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    3.5116    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    2.2526    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    1.6467    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290    2.3405    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    1.7518   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    2.4604   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996    3.7191    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    4.4095   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    4.2905    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    3.5953    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    4.1342    1.9026 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3865    0.4788   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.2681   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -1.5926   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -2.6115   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -3.8856   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -4.9156   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -4.1086   -2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -5.3679   -2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -3.1102   -2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -3.3420   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189   -1.8427   -2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    0.3169    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.3565    0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -0.4379   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.2182    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.6609    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.6317    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -1.3496    1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.1569    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.1899    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    0.5277   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    2.0452   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.1426    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.1307   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.6271    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655   -2.1985    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -2.0234    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -1.9702    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.3186   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.5386   -1.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.5375   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.2417   -2.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    0.8592   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.6666   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    5.2911    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    4.0566    4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    3.7962    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.7314    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210    2.0362   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625    5.0052   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    5.2724    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -2.4957    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -4.7501    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -6.1263   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -4.2650   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.0947   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.9932   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    0.2202    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.9067    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.6397    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -1.2590   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    0.2308   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    2.4472    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    2.1973    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    2.4662   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    0.1926    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    0.9515   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -2.0163   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -2.1554    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -3.0714    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -2.5408    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.2065   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -1.5325   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    1.4563   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.4732   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    1.4839    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    1.1322   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 12  2  1  0
 23 15  1  0
 45 26  1  0
 24  4  1  0
 39 31  1  0
 11  5  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  7 51  1  0
  9 52  1  0
 10 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 44 77  1  0
 45 78  1  0
 46 79  1  0
M  CHG  1  12   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+1
HETATM   43  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    9   13                                                       
CONECT    4   11   14                                                       
CONECT    5   11   15                                                       
CONECT    6   12   16                                                       
CONECT    7   12   17                                                       
CONECT    8   18   41                                                       
CONECT    9    1    3   42                                                  
CONECT   10    2   20   43                                                  
CONECT   11    4    5   27                                                  
CONECT   12    6    7   31                                                  
CONECT   13    3   19   28                                                  
CONECT   14    4   21   32                                                  
CONECT   15    5   21   33                                                  
CONECT   16    6   19   42                                                  
CONECT   17    7   19   44                                                  
CONECT   18    8   22   45                                                  
CONECT   19   13   16   17                                                  
CONECT   20   10   23   34                                                  
CONECT   21   14   15   35                                                  
CONECT   22   18   24   36                                                  
CONECT   23   20   25   37                                                  
CONECT   24   22   26   38                                                  
CONECT   25   23   29   39                                                  
CONECT   26   24   30   40                                                  
CONECT   27   11   28   44                                                  
CONECT   28   13   27   46                                                  
CONECT   29   25   41   43                                                  
CONECT   30   26   45   46                                                  
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41    8   29                                                       
CONECT   42    9   16                                                       
CONECT   43   10   29                                                       
CONECT   44   17   27                                                       
CONECT   45   18   30                                                       
CONECT   46   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0035421
HETATM    1  C1  UNL     1      -1.717   4.199   3.047  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.708   3.512   2.181  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.526   2.253   1.647  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.479   1.647   0.841  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.629   2.341   0.582  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.586   1.752  -0.216  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.750   2.460  -0.475  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.900   3.719   0.075  1.00  0.00           C  
HETATM    9  O1  UNL     1      -8.068   4.410  -0.195  1.00  0.00           O  
HETATM   10  C9  UNL     1      -5.929   4.291   0.872  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.769   3.595   1.136  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.825   4.134   1.903  1.00  0.00           O1+
HETATM   13  O3  UNL     1      -5.387   0.479  -0.745  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.221  -0.268  -0.504  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.036  -1.593  -1.062  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.478  -2.611  -0.332  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.296  -3.886  -0.883  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.732  -4.916  -0.148  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.688  -4.109  -2.185  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.509  -5.368  -2.733  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.245  -3.110  -2.929  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.635  -3.342  -4.230  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.419  -1.843  -2.359  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.302   0.317   0.271  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.139  -0.356   0.544  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.995  -0.438  -0.273  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.071  -1.218   0.381  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.215  -0.661   0.473  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.128  -1.632   1.167  1.00  0.00           C  
HETATM   30  O9  UNL     1       3.378  -1.350   1.427  1.00  0.00           O  
HETATM   31  C22 UNL     1       4.407  -1.157   0.623  1.00  0.00           C  
HETATM   32  O10 UNL     1       4.852   0.190   0.820  1.00  0.00           O  
HETATM   33  C23 UNL     1       5.811   0.528  -0.150  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.977   2.045  -0.037  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.099  -0.143   0.287  1.00  0.00           C  
HETATM   36  O11 UNL     1       8.143   0.131  -0.583  1.00  0.00           O  
HETATM   37  C26 UNL     1       6.854  -1.627   0.324  1.00  0.00           C  
HETATM   38  O12 UNL     1       7.965  -2.199   0.961  1.00  0.00           O  
HETATM   39  C27 UNL     1       5.611  -2.023   1.044  1.00  0.00           C  
HETATM   40  O13 UNL     1       5.770  -1.970   2.412  1.00  0.00           O  
HETATM   41  C28 UNL     1       1.734  -0.319  -0.888  1.00  0.00           C  
HETATM   42  O14 UNL     1       1.928  -1.539  -1.558  1.00  0.00           O  
HETATM   43  C29 UNL     1       0.722   0.537  -1.654  1.00  0.00           C  
HETATM   44  O15 UNL     1       0.243  -0.242  -2.697  1.00  0.00           O  
HETATM   45  C30 UNL     1      -0.397   0.859  -0.683  1.00  0.00           C  
HETATM   46  O16 UNL     1      -1.287   1.667  -1.400  1.00  0.00           O  
HETATM   47  H1  UNL     1      -1.783   5.291   2.869  1.00  0.00           H  
HETATM   48  H2  UNL     1      -2.000   4.057   4.117  1.00  0.00           H  
HETATM   49  H3  UNL     1      -0.694   3.796   2.939  1.00  0.00           H  
HETATM   50  H4  UNL     1      -1.607   1.731   1.878  1.00  0.00           H  
HETATM   51  H5  UNL     1      -7.521   2.036  -1.093  1.00  0.00           H  
HETATM   52  H6  UNL     1      -8.062   5.005  -1.023  1.00  0.00           H  
HETATM   53  H7  UNL     1      -6.036   5.272   1.306  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.151  -2.496   0.694  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.443  -4.750   0.811  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.094  -6.126  -2.188  1.00  0.00           H  
HETATM   57  H11 UNL     1      -4.497  -4.265  -4.614  1.00  0.00           H  
HETATM   58  H12 UNL     1      -4.865  -1.095  -2.997  1.00  0.00           H  
HETATM   59  H13 UNL     1      -1.307  -0.993  -1.206  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.118   0.220   1.158  1.00  0.00           H  
HETATM   61  H15 UNL     1       1.606  -1.907   2.140  1.00  0.00           H  
HETATM   62  H16 UNL     1       2.098  -2.640   0.626  1.00  0.00           H  
HETATM   63  H17 UNL     1       4.340  -1.259  -0.454  1.00  0.00           H  
HETATM   64  H18 UNL     1       5.522   0.231  -1.165  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.944   2.447   0.044  1.00  0.00           H  
HETATM   66  H20 UNL     1       6.482   2.197   0.958  1.00  0.00           H  
HETATM   67  H21 UNL     1       6.554   2.466  -0.874  1.00  0.00           H  
HETATM   68  H22 UNL     1       7.350   0.193   1.310  1.00  0.00           H  
HETATM   69  H23 UNL     1       8.647   0.951  -0.312  1.00  0.00           H  
HETATM   70  H24 UNL     1       6.868  -2.016  -0.729  1.00  0.00           H  
HETATM   71  H25 UNL     1       8.725  -2.155   0.312  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.355  -3.071   0.746  1.00  0.00           H  
HETATM   73  H27 UNL     1       6.520  -2.541   2.678  1.00  0.00           H  
HETATM   74  H28 UNL     1       2.683   0.207  -0.852  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.693  -1.532  -2.174  1.00  0.00           H  
HETATM   76  H30 UNL     1       1.220   1.456  -2.030  1.00  0.00           H  
HETATM   77  H31 UNL     1       1.054  -0.473  -3.253  1.00  0.00           H  
HETATM   78  H32 UNL     1      -0.021   1.484   0.133  1.00  0.00           H  
HETATM   79  H33 UNL     1      -1.810   1.132  -2.039  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   12
CONECT    3    4   50
CONECT    4    5    5   24
CONECT    5    6   11
CONECT    6    7    7   13
CONECT    7    8   51
CONECT    8    9   10   10
CONECT    9   52
CONECT   10   11   53
CONECT   11   12   12
CONECT   13   14
CONECT   14   15   24   24
CONECT   15   16   16   23
CONECT   16   17   54
CONECT   17   18   19   19
CONECT   18   55
CONECT   19   20   21
CONECT   20   56
CONECT   21   22   23   23
CONECT   22   57
CONECT   23   58
CONECT   24   25
CONECT   25   26
CONECT   26   27   45   59
CONECT   27   28
CONECT   28   29   41   60
CONECT   29   30   61   62
CONECT   30   31
CONECT   31   32   39   63
CONECT   32   33
CONECT   33   34   35   64
CONECT   34   65   66   67
CONECT   35   36   37   68
CONECT   36   69
CONECT   37   38   39   70
CONECT   38   71
CONECT   39   40   72
CONECT   40   73
CONECT   41   42   43   74
CONECT   42   75
CONECT   43   44   45   76
CONECT   44   77
CONECT   45   46   78
CONECT   46   79
END

HMDB0035421
     RDKit          3D
Pyranodelphinin A
 79 84  0  0  0  0  0  0  0  0999 V2000
   -1.7172    4.1989    3.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    3.5116    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    2.2526    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    1.6467    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290    2.3405    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    1.7518   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    2.4604   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996    3.7191    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    4.4095   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    4.2905    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    3.5953    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    4.1342    1.9026 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3865    0.4788   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.2681   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -1.5926   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -2.6115   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -3.8856   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -4.9156   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -4.1086   -2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -5.3679   -2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -3.1102   -2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -3.3420   -4.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189   -1.8427   -2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    0.3169    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.3565    0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -0.4379   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.2182    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.6609    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.6317    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -1.3496    1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.1569    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.1899    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    0.5277   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    2.0452   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.1426    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.1307   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.6271    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655   -2.1985    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -2.0234    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -1.9702    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.3186   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.5386   -1.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.5375   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.2417   -2.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    0.8592   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.6666   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    5.2911    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    4.0566    4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    3.7962    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.7314    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210    2.0362   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625    5.0052   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    5.2724    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -2.4957    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -4.7501    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -6.1263   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -4.2650   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.0947   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.9932   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    0.2202    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.9067    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.6397    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -1.2590   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    0.2308   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    2.4472    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    2.1973    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    2.4662   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    0.1926    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    0.9515   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -2.0163   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -2.1554    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -3.0714    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -2.5408    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.2065   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -1.5325   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    1.4563   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.4732   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    1.4839    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    1.1322   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 12  2  1  0
 23 15  1  0
 45 26  1  0
 24  4  1  0
 39 31  1  0
 11  5  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  7 51  1  0
  9 52  1  0
 10 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 44 77  1  0
 45 78  1  0
 46 79  1  0
M  CHG  1  12   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃O₁₆

Average Molecular Weight

649.5734

Monoisotopic Molecular Weight

649.176860008

IUPAC Name

11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H32O16/c1-9-3-13-19-16(42-9)6-12(31)7-17(19)44-27(11-4-14(32)21(35)15(33)5-11)28(13)46-30-26(40)24(38)22(36)18(45-30)8-41-29-25(39)23(37)20(34)10(2)43-29/h3-7,10,18,20,22-26,29-30,34,36-40H,8H2,1-2H3,(H3-,31,32,33,35)/p+1

InChI Key

WHYNSYVOUJQHTR-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035421)
Cytoplasm (HMDB: HMDB0035421)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035421)

Source

Exogenous

Exogenous (HMDB: HMDB0035421)

Food

Food (HMDB: HMDB0035421)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035421)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035421)

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	0.67 g/L	ALOGPS
logP	0.96	ALOGPS
logP	-2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	261.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	62.78 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M-2H]-	272.983	30932474
DeepCCS	[M+Na]+	247.171	30932474
AllCCS	[M+H]+	240.1	32859911
AllCCS	[M+H-H2O]+	239.2	32859911
AllCCS	[M+NH4]+	240.9	32859911
AllCCS	[M+Na]+	241.2	32859911
AllCCS	[M-H]-	233.9	32859911
AllCCS	[M+Na-2H]-	236.5	32859911
AllCCS	[M+HCOO]-	239.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyranodelphinin A	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O	5565.6	Standard polar	33892256
Pyranodelphinin A	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O	5144.6	Standard non polar	33892256
Pyranodelphinin A	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O	6020.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyranodelphinin A,1TMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5761.2	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #2	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5751.4	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #3	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5714.0	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #4	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5761.1	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #5	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5751.4	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #6	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5753.0	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #7	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5743.6	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #8	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5727.2	Semi standard non polar	33892256
Pyranodelphinin A,1TMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5736.3	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5596.2	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #10	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5567.3	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #11	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5598.4	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #12	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5550.5	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #13	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5586.0	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #14	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5609.6	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #15	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5596.5	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #16	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5635.2	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #17	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5551.4	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #18	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5503.0	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #19	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5533.3	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #2	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5561.7	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #20	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5564.2	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #21	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5552.7	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #22	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5589.3	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #23	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5661.4	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #24	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5644.8	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #25	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5664.2	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #26	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5702.6	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #27	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5696.8	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #28	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5639.9	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #29	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5610.6	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #3	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5641.0	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #30	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5638.3	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #31	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5679.1	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #32	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5643.3	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #33	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5622.6	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #34	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5643.3	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #35	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5640.4	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #36	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5656.8	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #37	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5640.4	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #4	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5608.8	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #5	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5638.0	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #6	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5652.4	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #7	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5640.0	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #8	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5671.7	Semi standard non polar	33892256
Pyranodelphinin A,2TMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5612.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5450.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #10	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5308.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #11	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5362.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #12	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5397.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #13	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5375.7	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #14	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5437.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #15	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5499.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #16	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5512.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #17	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5539.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #18	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5516.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #19	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5567.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #2	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5396.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #20	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5522.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #21	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5490.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #22	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5464.7	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #23	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5518.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #24	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5526.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #25	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5503.0	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #26	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5554.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #27	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5545.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #28	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5596.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #29	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5571.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #3	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5452.4	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #30	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5432.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #31	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5441.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #32	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5375.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #33	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5422.0	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #34	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5452.4	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #35	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5427.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #36	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5491.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #37	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5401.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #38	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5331.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #39	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5381.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #4	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5388.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #40	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5412.4	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #41	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5385.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #42	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5452.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #43	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5419.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #44	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5429.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #45	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5458.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #46	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5433.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #47	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5486.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #48	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5437.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #49	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5406.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #5	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5440.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #50	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5374.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #51	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5436.7	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #52	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5442.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #53	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5416.7	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #54	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5471.0	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #55	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5470.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #56	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5526.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #57	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5498.4	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #58	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5370.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #59	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5387.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #6	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5462.3	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #60	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5409.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #61	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5380.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #62	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5445.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #63	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5388.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #64	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5342.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #65	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5313.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #66	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5381.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #67	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5397.0	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #68	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5361.4	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #69	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5432.8	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #7	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5437.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #70	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5424.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #71	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5484.4	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #72	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5452.0	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #73	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5535.0	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #74	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5537.5	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #75	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5590.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #76	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5563.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #77	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5550.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #78	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5553.0	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #79	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5521.4	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #8	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5497.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #80	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5577.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #81	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5551.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #82	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5645.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #83	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5488.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #84	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5496.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #85	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5545.2	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #86	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5497.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #87	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5499.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #88	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5532.7	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #89	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5506.6	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #9	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5380.7	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #90	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5513.1	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #91	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5523.9	Semi standard non polar	33892256
Pyranodelphinin A,3TMS,isomer #92	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5532.5	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5930.2	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #2	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5906.7	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #3	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5908.9	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #4	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5955.2	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #5	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5952.2	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #6	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5939.5	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #7	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5931.2	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #8	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5916.4	Semi standard non polar	33892256
Pyranodelphinin A,1TBDMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5940.7	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5961.5	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #10	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5921.5	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #11	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5948.4	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #12	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5896.4	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #13	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5901.6	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #14	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5945.5	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #15	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5958.4	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #16	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5969.4	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #17	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5933.0	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #18	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5880.7	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #19	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5880.7	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #2	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5951.0	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #20	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5935.6	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #21	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5952.4	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #22	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5954.9	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #23	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6000.9	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #24	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5964.2	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #25	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5981.8	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #26	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	6042.6	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #27	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6031.3	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #28	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5989.0	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #29	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5944.2	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #3	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5993.8	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #30	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5957.3	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #31	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	6014.2	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #32	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5977.2	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #33	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5941.3	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #34	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5955.5	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #35	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5963.9	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #36	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5969.1	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #37	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5967.8	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #4	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5943.0	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #5	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5957.2	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #6	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5990.2	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #7	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5999.9	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #8	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC(O)=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6015.2	Semi standard non polar	33892256
Pyranodelphinin A,2TBDMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5956.1	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 - Pyranodelphinin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-7290017000-623a4f16ae1376717c08	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranodelphinin A GC-MS (TMS_2_15) - 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 - Pyranodelphinin A 10V, Positive-QTOF	splash10-0udi-0201009000-a5b959545e99e9d992e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 20V, Positive-QTOF	splash10-0002-0711009000-c5b265287ccea3fb5cfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 40V, Positive-QTOF	splash10-01p2-5901000000-3c0f1ce977a7327b3ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 10V, Negative-QTOF	splash10-0002-4421009000-129b8b127463c8dd1d8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 20V, Negative-QTOF	splash10-01ot-5911002000-9a24ee8535d23b4c2ec0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 40V, Negative-QTOF	splash10-0btc-9510000000-52ebdef6d0a7b4252c16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 10V, Positive-QTOF	splash10-0006-0009124000-b73fd986fd7d9f9e7099	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 20V, Positive-QTOF	splash10-0006-1209135000-05f9c9b1933129e5ad1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranodelphinin A 40V, Positive-QTOF	splash10-06u6-8908310000-4ab36d7fdb1e3be07ad3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB014099

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Pyranodelphinin A → 7-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyphenyl}-11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium	details
Pyranodelphinin A → 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium	details
Pyranodelphinin A → 11-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium	details

Showing metabocard for Pyranodelphinin A (HMDB0035421)

MOL for HMDB0035421 (Pyranodelphinin A)

3D MOL for HMDB0035421 (Pyranodelphinin A)

3D SDF for HMDB0035421 (Pyranodelphinin A)

3D-SDF for HMDB0035421 (Pyranodelphinin A)

PDB for HMDB0035421 (Pyranodelphinin A)

3D PDB for HMDB0035421 (Pyranodelphinin A)

SMILES for HMDB0035421 (Pyranodelphinin A)

INCHI for HMDB0035421 (Pyranodelphinin A)

Structure for HMDB0035421 (Pyranodelphinin A)

3D Structure for HMDB0035421 (Pyranodelphinin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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