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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:23:56 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035420

Secondary Accession Numbers

HMDB35420

Metabolite Identification

Common Name

Pyranocyanin A

Description

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

Structure

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


  Mrv0541 05061308262D          

 45 50  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
    3.5724   -0.4125    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    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
    0.0000   -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
    4.2868    0.8250    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
    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
   -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
    5.0013    1.2375    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
   -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
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  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 12  1  0  0  0  0
 28 14  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 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  9  1  0  0  0  0
 40 29  1  0  0  0  0
 41 10  1  0  0  0  0
 41 17  2  0  0  0  0
 42 11  1  0  0  0  0
 42 29  1  0  0  0  0
 43 18  1  0  0  0  0
 43 27  1  0  0  0  0
 44 19  1  0  0  0  0
 44 30  1  0  0  0  0
 45 28  1  0  0  0  0
 45 30  1  0  0  0  0
M  CHG  1  41   1
M  END

HMDB0035420
     RDKit          3D
Pyranocyanin A
 78 83  0  0  0  0  0  0  0  0999 V2000
   -3.3978   -2.1066    5.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3980    3.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.2866    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -0.6372    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -0.1076    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.5524    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    1.0714    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    0.9612    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8843    1.5006    2.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.2928    3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -0.2373    3.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -0.8659    4.0295 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9182    0.6425   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.1167   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.3040   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.5514   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.7299   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.6728   -4.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.8400   -5.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -0.5791   -3.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.6777   -4.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.7498   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.5142    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.0586    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.5249    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.2621   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.6900   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -0.4096   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.1944   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -0.8201   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.7969    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.4430    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.4829    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    0.7001   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.6278   -0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757   -0.3961   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.0003   -3.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -0.6810   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -1.9461   -2.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    1.5718    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.8861   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.6605    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    2.2773    2.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.2413    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3553    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -1.9345    6.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -3.2193    4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -1.7889    5.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.7291    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.5930    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457    0.8576    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    0.2038    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    2.4038   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7162   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.0951   -6.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -2.5820   -4.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.7399   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.4220    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.3033   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.9941   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.0937   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.8196   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    1.1976    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.8153    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -0.5267    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.1733    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    1.6938   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -0.3292   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -1.3238   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.3299   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.1176   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.6077   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.2207    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    3.3324    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.2104    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    3.1917    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.3661    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -1.3168    2.5402 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12  2  1  0
 22 15  1  0
 44 25  1  0
 23  4  1  0
 38 30  1  0
 11  5  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 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
M  CHG  1  12   1
M  END


  Mrv0541 05061308262D          

 45 50  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
    3.5724   -0.4125    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    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
    0.0000   -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
    4.2868    0.8250    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
    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
   -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
    5.0013    1.2375    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
   -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
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  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 12  1  0  0  0  0
 28 14  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 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  9  1  0  0  0  0
 40 29  1  0  0  0  0
 41 10  1  0  0  0  0
 41 17  2  0  0  0  0
 42 11  1  0  0  0  0
 42 29  1  0  0  0  0
 43 18  1  0  0  0  0
 43 27  1  0  0  0  0
 44 19  1  0  0  0  0
 44 30  1  0  0  0  0
 45 28  1  0  0  0  0
 45 30  1  0  0  0  0
M  CHG  1  41   1
M  END
> <DATABASE_ID>
HMDB0035420

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O15/c1-10-5-14-20-17(41-10)7-13(31)8-18(20)43-27(12-3-4-15(32)16(33)6-12)28(14)45-30-26(39)24(37)22(35)19(44-30)9-40-29-25(38)23(36)21(34)11(2)42-29/h3-8,11,19,21-26,29-30,34-39H,9H2,1-2H3,(H2-,31,32,33)/p+1

> <INCHI_KEY>
GRVWOSCJMHVOJT-UHFFFAOYSA-O

> <FORMULA>
C30H33O15

> <MOLECULAR_WEIGHT>
633.574

> <EXACT_MASS>
633.181945386

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
61.71142136532717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3,4-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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-1.774999999999999

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.84637467900904

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8671923956404557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860189998636

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
161.01150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3,4-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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035420
     RDKit          3D
Pyranocyanin A
 78 83  0  0  0  0  0  0  0  0999 V2000
   -3.3978   -2.1066    5.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3980    3.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.2866    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -0.6372    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -0.1076    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.5524    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    1.0714    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    0.9612    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8843    1.5006    2.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.2928    3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -0.2373    3.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -0.8659    4.0295 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9182    0.6425   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.1167   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.3040   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.5514   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.7299   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.6728   -4.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.8400   -5.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -0.5791   -3.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.6777   -4.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.7498   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.5142    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.0586    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.5249    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.2621   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.6900   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -0.4096   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.1944   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -0.8201   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.7969    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.4430    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.4829    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    0.7001   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.6278   -0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757   -0.3961   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.0003   -3.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -0.6810   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -1.9461   -2.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    1.5718    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.8861   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.6605    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    2.2773    2.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.2413    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3553    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -1.9345    6.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -3.2193    4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -1.7889    5.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.7291    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.5930    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457    0.8576    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    0.2038    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    2.4038   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7162   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.0951   -6.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -2.5820   -4.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.7399   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.4220    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.3033   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.9941   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.0937   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.8196   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    1.1976    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.8153    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -0.5267    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.1733    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    1.6938   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -0.3292   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -1.3238   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.3299   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.1176   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.6077   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.2207    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    3.3324    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.2104    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    3.1917    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.3661    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -1.3168    2.5402 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12  2  1  0
 22 15  1  0
 44 25  1  0
 23  4  1  0
 38 30  1  0
 11  5  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 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
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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   0.000   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       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   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      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+1
HETATM   42  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4   12                                                       
CONECT    4    3   15                                                       
CONECT    5   10   14                                                       
CONECT    6   12   16                                                       
CONECT    7   13   17                                                       
CONECT    8   13   18                                                       
CONECT    9   19   40                                                       
CONECT   10    1    5   41                                                  
CONECT   11    2   21   42                                                  
CONECT   12    3    6   27                                                  
CONECT   13    7    8   31                                                  
CONECT   14    5   20   28                                                  
CONECT   15    4   16   32                                                  
CONECT   16    6   15   33                                                  
CONECT   17    7   20   41                                                  
CONECT   18    8   20   43                                                  
CONECT   19    9   22   44                                                  
CONECT   20   14   17   18                                                  
CONECT   21   11   23   34                                                  
CONECT   22   19   24   35                                                  
CONECT   23   21   25   36                                                  
CONECT   24   22   26   37                                                  
CONECT   25   23   29   38                                                  
CONECT   26   24   30   39                                                  
CONECT   27   12   28   43                                                  
CONECT   28   14   27   45                                                  
CONECT   29   25   40   42                                                  
CONECT   30   26   44   45                                                  
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40    9   29                                                       
CONECT   41   10   17                                                       
CONECT   42   11   29                                                       
CONECT   43   18   27                                                       
CONECT   44   19   30                                                       
CONECT   45   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0035420
HETATM    1  C1  UNL     1      -3.398  -2.107   5.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.003  -1.398   3.951  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.295  -1.287   2.773  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.803  -0.637   1.668  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.063  -0.108   1.816  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.636   0.552   0.752  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.898   1.071   0.933  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.603   0.961   2.110  1.00  0.00           C  
HETATM    9  O1  UNL     1      -8.884   1.501   2.257  1.00  0.00           O  
HETATM   10  C9  UNL     1      -7.012   0.293   3.169  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.741  -0.237   3.008  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.210  -0.866   4.030  1.00  0.00           O1+
HETATM   13  O3  UNL     1      -4.918   0.643  -0.401  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.627   0.117  -0.607  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.016   0.304  -1.935  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.002   1.551  -2.527  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.481   1.730  -3.809  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.966   0.673  -4.522  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.442   0.840  -5.805  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.976  -0.579  -3.938  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.461  -1.678  -4.632  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.498  -0.750  -2.657  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.052  -0.514   0.391  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.818  -1.059   0.345  1.00  0.00           O  
HETATM   25  C19 UNL     1      -0.540  -0.525   0.343  1.00  0.00           C  
HETATM   26  O7  UNL     1      -0.313   0.262  -0.759  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.013   0.690  -0.850  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.013  -0.410  -0.948  1.00  0.00           C  
HETATM   29  O8  UNL     1       3.294   0.194  -1.048  1.00  0.00           O  
HETATM   30  C22 UNL     1       4.248  -0.820  -1.118  1.00  0.00           C  
HETATM   31  O9  UNL     1       5.031  -0.797   0.042  1.00  0.00           O  
HETATM   32  C23 UNL     1       5.643   0.443   0.198  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.298   0.483   1.552  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.666   0.700  -0.889  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.942   0.628  -0.329  1.00  0.00           O  
HETATM   36  C26 UNL     1       6.576  -0.396  -1.933  1.00  0.00           C  
HETATM   37  O11 UNL     1       7.291  -0.000  -3.058  1.00  0.00           O  
HETATM   38  C27 UNL     1       5.133  -0.681  -2.310  1.00  0.00           C  
HETATM   39  O12 UNL     1       5.156  -1.946  -2.944  1.00  0.00           O  
HETATM   40  C28 UNL     1       1.372   1.572   0.329  1.00  0.00           C  
HETATM   41  O13 UNL     1       1.607   2.886  -0.135  1.00  0.00           O  
HETATM   42  C29 UNL     1       0.242   1.661   1.301  1.00  0.00           C  
HETATM   43  O14 UNL     1       0.694   2.277   2.461  1.00  0.00           O  
HETATM   44  C30 UNL     1      -0.229   0.241   1.622  1.00  0.00           C  
HETATM   45  O15 UNL     1       0.785  -0.355   2.367  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.925  -1.934   6.035  1.00  0.00           H  
HETATM   47  H2  UNL     1      -3.376  -3.219   4.894  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.329  -1.789   5.225  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.312  -1.729   2.735  1.00  0.00           H  
HETATM   50  H5  UNL     1      -7.365   1.593   0.115  1.00  0.00           H  
HETATM   51  H6  UNL     1      -9.646   0.858   2.001  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.563   0.204   4.095  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.405   2.404  -1.976  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.471   2.716  -4.275  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.060   0.095  -6.348  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.481  -2.582  -4.180  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.493  -1.740  -2.226  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.159  -1.422   0.353  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.097   1.303  -1.767  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.883  -0.994  -1.875  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.056  -1.094  -0.075  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.722  -1.820  -1.080  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.842   1.198   0.115  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.527   0.815   2.290  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.604  -0.527   1.873  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.144   1.173   1.593  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.502   1.694  -1.343  1.00  0.00           H  
HETATM   68  H23 UNL     1       8.177  -0.329  -0.242  1.00  0.00           H  
HETATM   69  H24 UNL     1       7.049  -1.324  -1.565  1.00  0.00           H  
HETATM   70  H25 UNL     1       6.661   0.330  -3.747  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.810   0.118  -2.999  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.189  -2.608  -2.184  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.318   1.221   0.763  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.341   3.332   0.327  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.589   2.210   0.809  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.330   3.192   2.569  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.154   0.366   2.200  1.00  0.00           H  
HETATM   78  H33 UNL     1       0.643  -1.317   2.540  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3   12
CONECT    3    4   49
CONECT    4    5    5   23
CONECT    5    6   11
CONECT    6    7    7   13
CONECT    7    8   50
CONECT    8    9   10   10
CONECT    9   51
CONECT   10   11   52
CONECT   11   12   12
CONECT   13   14
CONECT   14   15   23   23
CONECT   15   16   16   22
CONECT   16   17   53
CONECT   17   18   18   54
CONECT   18   19   20
CONECT   19   55
CONECT   20   21   22   22
CONECT   21   56
CONECT   22   57
CONECT   23   24
CONECT   24   25
CONECT   25   26   44   58
CONECT   26   27
CONECT   27   28   40   59
CONECT   28   29   60   61
CONECT   29   30
CONECT   30   31   38   62
CONECT   31   32
CONECT   32   33   34   63
CONECT   33   64   65   66
CONECT   34   35   36   67
CONECT   35   68
CONECT   36   37   38   69
CONECT   37   70
CONECT   38   39   71
CONECT   39   72
CONECT   40   41   42   73
CONECT   41   74
CONECT   42   43   44   75
CONECT   43   76
CONECT   44   45   77
CONECT   45   78
END

HMDB0035420
     RDKit          3D
Pyranocyanin A
 78 83  0  0  0  0  0  0  0  0999 V2000
   -3.3978   -2.1066    5.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3980    3.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.2866    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -0.6372    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -0.1076    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.5524    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    1.0714    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    0.9612    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8843    1.5006    2.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.2928    3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -0.2373    3.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -0.8659    4.0295 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9182    0.6425   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.1167   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.3040   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.5514   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.7299   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.6728   -4.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.8400   -5.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -0.5791   -3.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.6777   -4.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.7498   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.5142    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.0586    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.5249    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.2621   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.6900   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -0.4096   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.1944   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -0.8201   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.7969    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.4430    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.4829    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    0.7001   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.6278   -0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757   -0.3961   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.0003   -3.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -0.6810   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -1.9461   -2.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    1.5718    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.8861   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.6605    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    2.2773    2.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.2413    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3553    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -1.9345    6.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -3.2193    4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -1.7889    5.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.7291    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.5930    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6457    0.8576    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    0.2038    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    2.4038   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7162   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.0951   -6.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -2.5820   -4.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.7399   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.4220    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.3033   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.9941   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.0937   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.8196   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    1.1976    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.8153    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -0.5267    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.1733    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    1.6938   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -0.3292   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -1.3238   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.3299   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.1176   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.6077   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.2207    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    3.3324    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.2104    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    3.1917    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.3661    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -1.3168    2.5402 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12  2  1  0
 22 15  1  0
 44 25  1  0
 23  4  1  0
 38 30  1  0
 11  5  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 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
M  CHG  1  12   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃O₁₅

Average Molecular Weight

633.574

Monoisotopic Molecular Weight

633.181945386

IUPAC Name

7-(3,4-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

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=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H32O15/c1-10-5-14-20-17(41-10)7-13(31)8-18(20)43-27(12-3-4-15(32)16(33)6-12)28(14)45-30-26(39)24(37)22(35)19(44-30)9-40-29-25(38)23(36)21(34)11(2)42-29/h3-8,11,19,21-26,29-30,34-39H,9H2,1-2H3,(H2-,31,32,33)/p+1

InChI Key

GRVWOSCJMHVOJT-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035420)
Cytoplasm (HMDB: HMDB0035420)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035420)

Source

Exogenous

Food

Food (HMDB: HMDB0035420)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035420)

Not Available

Nutrient (HMDB: HMDB0035420)

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	0.62 g/L	ALOGPS
logP	0.96	ALOGPS
logP	-1.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	241.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.01 m³·mol⁻¹	ChemAxon
Polarizability	61.71 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]-	270.041	30932474
DeepCCS	[M+Na]+	244.331	30932474
AllCCS	[M+H]+	238.8	32859911
AllCCS	[M+H-H2O]+	237.7	32859911
AllCCS	[M+NH4]+	239.7	32859911
AllCCS	[M+Na]+	239.9	32859911
AllCCS	[M-H]-	231.3	32859911
AllCCS	[M+Na-2H]-	233.8	32859911
AllCCS	[M+HCOO]-	236.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyranocyanin A	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5354.4	Standard polar	33892256
Pyranocyanin A	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5036.0	Standard non polar	33892256
Pyranocyanin A	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5855.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyranocyanin A,1TMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5565.6	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #2	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5564.1	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #3	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5573.9	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #4	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5568.3	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #5	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5559.4	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #6	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5560.5	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #7	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5548.5	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #8	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5532.8	Semi standard non polar	33892256
Pyranocyanin A,1TMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5546.4	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5418.7	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #10	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5400.0	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #11	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5349.3	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #12	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5380.6	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #13	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5414.3	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #14	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5404.3	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #15	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5440.5	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #16	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5414.6	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #17	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5365.1	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #18	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5393.5	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #19	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5427.5	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #2	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5407.5	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #20	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5419.9	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #21	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5452.0	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #22	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5476.4	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #23	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5444.6	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #24	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5466.6	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #25	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5518.9	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #26	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5505.1	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #27	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5447.5	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #28	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5410.5	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #29	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5436.3	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #3	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5439.2	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #30	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5491.7	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #31	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5456.7	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #32	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5423.8	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #33	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5447.3	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #34	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5439.4	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #35	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5453.4	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #36	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5439.1	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #4	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5401.2	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #5	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5432.2	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #6	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5455.8	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #7	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5441.6	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #8	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5478.8	Semi standard non polar	33892256
Pyranocyanin A,2TMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5427.6	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5284.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #10	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5219.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #11	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5258.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #12	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5243.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #13	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5292.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #14	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5304.6	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #15	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5317.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #16	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5337.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #17	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5317.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #18	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5365.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #19	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5319.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #2	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5255.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #20	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5292.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #21	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5267.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #22	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5322.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #23	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5324.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #24	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5303.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #25	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5353.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #26	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5352.4	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #27	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5405.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #28	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5375.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #29	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5282.4	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #3	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5189.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #30	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5212.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #31	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5263.4	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #32	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5291.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #33	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5267.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #34	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5325.6	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #35	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5223.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #36	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5233.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #37	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5253.1	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #38	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5228.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #39	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5287.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #4	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5233.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #40	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5236.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #41	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5188.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #42	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5167.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #43	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5226.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #44	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5240.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #45	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5206.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #46	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5276.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #47	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5278.6	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #48	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5334.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #49	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5301.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #5	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5273.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #50	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5241.4	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #51	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5252.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #52	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5269.4	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #53	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5247.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #54	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5303.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #55	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5251.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #56	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5211.6	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #57	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5189.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #58	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5246.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #59	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5258.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #6	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5255.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #60	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5225.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #61	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5292.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #62	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5294.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #63	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5351.6	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #64	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5316.6	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #65	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5345.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #66	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5349.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #67	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5407.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #68	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5375.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #69	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5347.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #7	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5303.4	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #70	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5368.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #71	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5332.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #72	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5389.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #73	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5357.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #74	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5455.1	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #75	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5301.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #76	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5310.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #77	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5360.2	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #78	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5302.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #79	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5317.0	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #8	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5242.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #80	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5344.9	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #81	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5320.5	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #82	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5325.3	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #83	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5322.7	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #84	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5332.8	Semi standard non polar	33892256
Pyranocyanin A,3TMS,isomer #9	CC1=CC2=C3C(=CC(O[Si](C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5172.3	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=C(O)C(O)=C1)=C2OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	5746.9	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #2	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5744.4	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #3	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5752.3	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #4	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5779.2	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #5	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5772.4	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #6	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5763.1	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #7	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5744.2	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #8	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5733.8	Semi standard non polar	33892256
Pyranocyanin A,1TBDMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5764.1	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #1	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5810.9	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #10	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5779.1	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #11	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5724.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #12	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5731.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #13	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5782.4	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #14	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5791.5	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #15	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5804.3	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #16	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5794.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #17	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5746.0	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #18	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5747.0	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #19	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5799.0	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #2	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5792.6	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #20	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5814.8	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #21	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5823.1	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #22	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5839.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #23	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5792.9	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #24	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5807.2	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #25	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5880.2	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #26	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5862.6	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #27	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5822.6	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #28	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5776.0	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #29	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5784.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #3	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5818.6	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #30	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5849.1	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #31	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5814.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #32	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5769.6	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #33	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5780.0	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #34	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5789.2	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #35	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5788.2	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #36	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5790.4	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #4	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5770.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #5	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5778.0	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #6	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5819.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #7	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5835.1	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #8	CC1=CC2=C3C(=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]1)OC(C1=CC=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	5844.7	Semi standard non polar	33892256
Pyranocyanin A,2TBDMS,isomer #9	CC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC=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	5794.3	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 - Pyranocyanin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-7290017000-be39ebfc3104a6d9ad00	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranocyanin 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 - Pyranocyanin A 10V, Positive-QTOF	splash10-001i-0201009000-5ce8eca636b8bbac2229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 20V, Positive-QTOF	splash10-001j-0701009000-b969da38b4e1a4b7dcf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 40V, Positive-QTOF	splash10-06rb-6911000000-c3c2d5f556ca8e2c087a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 10V, Negative-QTOF	splash10-001i-4421009000-d0f4a1a3dbc7f3eab4b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 20V, Negative-QTOF	splash10-01pk-5911002000-03f18542cb56967d41a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 40V, Negative-QTOF	splash10-0c04-9510000000-2dabd7a32b8a65501780	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 10V, Positive-QTOF	splash10-004i-0109304000-23a7584b89cee738907e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 20V, Positive-QTOF	splash10-004i-1209415000-9e72eaac2d59aeb80c71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranocyanin A 40V, Positive-QTOF	splash10-0bvi-9808310000-8248f36a4426ca3d4ec2	2021-09-22	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

FDB014098

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.. .

Showing metabocard for Pyranocyanin A (HMDB0035420)

MOL for HMDB0035420 (Pyranocyanin A)

3D MOL for HMDB0035420 (Pyranocyanin A)

3D SDF for HMDB0035420 (Pyranocyanin A)

3D-SDF for HMDB0035420 (Pyranocyanin A)

PDB for HMDB0035420 (Pyranocyanin A)

3D PDB for HMDB0035420 (Pyranocyanin A)

SMILES for HMDB0035420 (Pyranocyanin A)

INCHI for HMDB0035420 (Pyranocyanin A)

Structure for HMDB0035420 (Pyranocyanin A)

3D Structure for HMDB0035420 (Pyranocyanin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra